Publications

2019

  • María Pilar de Lara-Castells and Alexander O. Mitrushchenkov
    Spectroscopy of a rotating hydrogen molecule in carbon nanotubes,
    Phys. Chem. Chem. Phys., 2019
    (DOI:https://doi.org/10.1039/C8CP04109A)
    Note: This article is part of the themed collections: Challenges in spectroscopy: accuracy vs interpretation from isolated molecules to condensed phases and 2018 PCCP HOT Articles
  • María Pilar de Lara-Castells and Alexander O. Mitrushchenkov
    Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes,
    Molecular Physics, 2019
    (DOI:https://doi.org/10.1080/00268976.2018.1555340)

  • Bennedjai, S. C. and Hammoutene, D. and Senent, M. L.,
    Theoretical Characterization of C3H and C5H and Their Anions,
    ASTROPHYSICAL JOURNAL 871, 871 (2019)
    DOI:10.3847/1538-4357/aafa76
  • Trabelsi, T. and Mahjoubi, K. and Mehnen, B. and Hochlaf, M. and Francisco, J. S.,
    Spectroscopy and Stability of AIOP: A Possible Progenitor of Interstellar Metal,
    JOURNAL OF PHYSICAL CHEMISTRY A 123, 123 (2019)
    DOI:10.1021/acs.jpca.8b07843
  • Fabri, Csaba and Marquardt, Roberto and Csaszar, Attila G. and Quack, Martin,
    Controlling tunneling in ammonia isotopomers,
    JOURNAL OF CHEMICAL PHYSICS 150, 150 (2019)
    DOI:10.1063/1.5063470
  • Coles, Phillip A. and Owens, Alec and Kuepper, Jochen and Yachmenev, Andrey,
    A Hyperfine-resolved Rotation-Vibration Line List of Ammonia (NH3),
    ASTROPHYSICAL JOURNAL 870, 870 (2019)
    DOI:10.3847/1538-4357/aaef7e

2018

  • Tijs Karman, Mark A. J. Koenis, Agniva Banerjee, David H. Parker, Iouli E. Gordon, Ad van der Avoird, Wim J. van der Zande, and Gerrit C. Groenenboom,
    O2-O2 and O2-N2 collision-induced absorption mechanisms unravelled,
    Nature Chem., 10, 549 (2018),
    (DOI:https://doi.org/10.1038/s41557-018-0015-x)
  • C. Cabezas, I. Kleiner, M. Carvajal, and Y. Endo,
    Probing the methyl torsional barriers of the doubly substituted methyl-ethyl Crieegee Intermediate by FTMW spectroscopy,
    J. Mol. Spectroscopy, 353 23-27 (2017),
    (DOI:https://doi.org/10.1016/j.jms.2018.08.006)
  • Nagham M. Shiltagh, Luis G. Mendoza Luna, Mark J. Watkins, Stuart C.Thornton, and Klaus von Haeften
    Atomic fluorescence emitted from a corona discharge in helium above and below saturated vapour pressure,
    Eur. Phys. J. D 72:5 (2018)
    (DOI:https://doi.org/10.1140/epjd/e2017-80322-4)
  • Taras Petrenko and Guntram Rauhut
    Refined analysis of the X̃ 2A2←X̃ 1A1 photoelectron spectrum of furan,
    J. Chem. Phys. 148, 054306 (2018)
    (DOI:https://doi.org/10.1063/1.5018928)
  • Benjamin Ziegler and Guntram Rauhut
    Rigorous use of symmetry within the construction of multidimensional potential energy surfaces,
    J. Chem. Phys. 149, 164110 (2018)
    (DOI:https://doi.org/10.1063/1.5047912)
  • Viktor Szalay, Dominika Viglaska, and Michael Rey
    Internal- and rho-axis systems of molecules with one large amplitude internal motion: The geometry of rho,
    J. Chem. Phys. 149, 244118 (1-24) (2018)
    (DOI:https://doi.org/10.1063/1.5056217)
  • María Pilar de Lara-Castells, Carlos Cabrillo, David A. Micha, Alexander O. Mitrushchenkov, and Tijo Vazhappilly
    Ab initio design of light absorption through silver atomic cluster decoration of TiO2,
    Phys. Chem. Chem. Phys., 20, 19110-19119 (2018)
    (DOI:https://doi.org/10.1039/C8CP02853B)

  • Meng Liao, Romain Grenier, Quy-Dong To, María Pilar de Lara-Castells, and Céline Leonard
    Helium and Argon Interactions with Gold Surfaces: Ab Initio-Assisted Determination of the He–Au Pairwise Potential and Its Application to Accommodation Coefficient Determination,
    J. Phys. Chem. C, 122 (26), pp 14606–14614 (2018)
    (DOI:https://doi.org/10.1021/acs.jpcc.8b03555)

  • Mehnen, B. and Linguerri, R. and Ben Yaghlane, S. and Al Mogren, M. Mogren and Hochlaf, M.,
    Disentangling the complex spectrum of the ethynyl cation,
    FARADAY DISCUSSIONS 212, 212 (2018)
    DOI:10.1039/c8fd00091c
  • Issler, Kevin and Roeder, Anja and Hirsch, Florian and Poisson, Lionel and Fischer, Ingo and Mitric, Roland and Petersen, Jens,
    Excited state dynamics and time-resolved photoelectron spectroscopy of para-xylylene,
    FARADAY DISCUSSIONS 212, 212 (2018)
    DOI:10.1039/c8fd00083b
  • Stoecklin, Thierry and Halvick, Philippe and Lara-Moreno, Miguel and Trabelsi, Tarek and Hochlaf, Majdi,
    On the gas-phase formation of the HCO- anion: accurate quantum study of the H- + CO radiative association and HCO radiative electron attachment,
    FARADAY DISCUSSIONS 212, 212 (2018)
    DOI:10.1039/c8fd00103k
  • Valdes, Alvaro and Carrillo-Bohorquez, Orlando and Prosmiti, Rita,
    Fully Coupled Quantum Treatment of Nanoconfined Systems: A Water Molecule inside a Fullerene C-60,
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14, 14 (2018)
    DOI:10.1021/acs.jctc.8b00801
  • Owens, Alec and Yachmenev, Andrey and Yurchenko, Sergei N. and Kuepper, Jochen,
    Climbing the Rotational Ladder to Chirality,
    PHYSICAL REVIEW LETTERS 121, 121 (2018)
    DOI:10.1103/physrevlett.121.193201
  • Yurchenko, Sergei N. and Szabo, Istvan and Pyatenko, Elizaveta and Tennyson, Jonathan,
    ExoMol line lists XXXI: spectroscopy of lowest eights electronic states of C-2,
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 480, 480 (2018)
    DOI:10.1093/mnras/sty2050
  • Trabelsi, T. and Ajili, Y. and Hammami, K. and Al Mogren, M. Mogren and Francisco, J. S. and Hochlaf, M.,
    Rotational (de-)excitation of NS+(X-1 Sigma(+)) by collision with He at low temperature,
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 480, 480 (2018)
    DOI:10.1093/mnras/sty2116
  • McKemmish, Laura K. and Borsovszky, Jasmin and Goodhew, Katie L. and Sheppard, Samuel and Bennett, Aphra F. V. and Martin, Alfie D. J. and Singh, Amrik and Sturgeon, Callum A. J. and Furtenbacher, Tibor and Csaszar, Attila G. and Tennyson, Jonathan,
    MARVEL Analysis of the Measured High-resolution Rovibronic Spectra of (ZrO)-Zr-90-O-16,
    ASTROPHYSICAL JOURNAL 867, 867 (2018)
    DOI:10.3847/1538-4357/aadd19
  • Coles, Phillip A. and Ovsyannikov, Roman I. and Polyansky, Oleg L. and Yurchenko, Sergei N. and Tennyson, Jonathan,
    Improved potential energy surface and spectral assignments for ammonia in the near-infrared region,
    JOURNAL OF QUANTITATIVE SPECTROSCOPY \& RADIATIVE TRANSFER 219, 219 (2018)
    DOI:10.1016/j.jqsrt.2018.07.022
  • Hakiri, Rihab and Derbel, Najoua and Ha Vinh Lam Nguyen and Mouhib, Halima,
    Communication through the furan ring: the conformational effect on the internal rotation of 5-methyl furfural studied by microwave spectroscopy,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 20 (2018)
    DOI:10.1039/c8cp04563a
  • Varandas, Antnio J. C.,
    Even numbered carbon clusters: cost-effective wavefunction-based method for calculation and automated location of most structural isomers (vol 72, 134, 2018),
    EUROPEAN PHYSICAL JOURNAL D 72, 72 (2018)
    DOI:10.1140/epjd/e2018-90492-0
  • Chubb, Katy L. and Naumenko, Olga and Keely, Stefan and Bartolotto, Sebestiano and Macdonald, Skye and Mukhtar, Mahmoud and Grachov, Andrey and White, Joe and Coleman, Eden and Liu, Anwen and Fazliev, Alexander Z. and Polovtseva, Elena R. and Horneman, Veli-Matti and Campargue, Alain and Furtenbacher, Tibor and Csaszar, Attila G. and Yurchenko, Sergei N. and Tennyson, Jonathan,
    MARVEL analysis of the measured high-resolution rovibrational spectra of (H2S)-S-32,
    JOURNAL OF QUANTITATIVE SPECTROSCOPY \& RADIATIVE TRANSFER 218, 218 (2018)
    DOI:10.1016/j.jqsrt.2018.07.012
  • Pomarico, Enrico and Pospisil, Petr and Bouduban, Marine E. F. and Vestfrid, Jenya and Gross, Zeev and Zalis, Stanislav and Chergui, Majed and Vlcek, Antonin,
    Photophysical Heavy-Atom Effect in Iodinated Metallocorroles: Spin-Orbit Coupling and Density of States,
    JOURNAL OF PHYSICAL CHEMISTRY A 122, 122 (2018)
    DOI:10.1021/acs.jpca.8b05311
  • Owens, A. and Yachmenev, A. and Thiel, W. and Fateev, A. and Tennyson, J. and Yurchenko, S. N.,
    ExoMOL line lists - XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K,
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 479, 479 (2018)
    DOI:10.1093/mnras/sty1542
  • Wojtewicz, S. and Cygan, A. and Kropidlowska, K. and Marangoni, M. and Maslowski, P. and Lisak, D. and Ciurylo, R.,
    Speed-dependent effects in Doppler-free saturation spectra,
    JOURNAL OF MOLECULAR SPECTROSCOPY 351, 351 (2018)
    DOI:10.1016/j.jms.2018.06.007
  • Yurchenko, Sergei N. and Williams, Henry and Leyland, Paul C. and Lodi, Lorenzo and Tennyson, Jonathan,
    ExoMol line lists XXVIII: the rovibronic spectrum of AlH,
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 479, 479 (2018)
    DOI:10.1093/mnras/sty1524
  • Ciurylo, R. and Slowinski, M. and Szudy, J. and Baylis, W. E.,
    Inclusion of Berry's phase into an impact treatment of self-broadening of the Lyman-a line in an external slowly rotating electric field,
    PHYSICAL REVIEW A 98, 98 (2018)
    DOI:10.1103/physreva.98.023430
  • Zhao, Hong Yan and Lau, Kai-Chung and Garcia, Gustavo A. and Nahon, Laurent and Carniato, Stephane and Poisson, Lionel and Schwell, Martin and Al-Mogren, Muneerah Mogren and Hochlaf, Majdi,
    Unveiling the complex vibronic structure of the canonical adenine cation,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 20 (2018)
    DOI:10.1039/c8cp02930j
  • Rodrigues, S. G. and Pais, A. A. C. C. and Marques, J. M. C.,
    Two-dimensional clusters from the self-assembly of oppositely charged particles,
    CHEMICAL PHYSICS LETTERS 706, 706 (2018)
    DOI:10.1016/j.cplett.2018.07.003
  • Zalesny, Robert and Medved', Miroslav and Gora, Robert W. and Reis, Heribert and Luis, Josep M.,
    Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 20 (2018)
    DOI:10.1039/c8cp02967a
  • Ben Abdallah, D. and Al Mogren, M. Mogren and Al Harbi, S. Dhaif Allah and Hochlaf, M.,
    Rotational (de-) excitation of isocyanogen by collision with helium at low energies,
    JOURNAL OF CHEMICAL PHYSICS 149, 149 (2018)
    DOI:10.1063/1.5043481
  • Trabelsi, Tarek and Al-Mogren, Muneerah Mogren and Hochlaf, Majdi and Francisco, Joseph S.,
    Mechanistic study of the photoexcitation, photoconversion, and photodissociation of CS2,
    JOURNAL OF CHEMICAL PHYSICS 149, 149 (2018)
    DOI:10.1063/1.5040141
  • Degli Esposti, C. and Dore, L. and Puzzarini, C. and Biczysko, M. and Bloino, J. and Bizzocchi, L. and Lattanzi, V. and Grabow, J. -U.,
    Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states,
    ASTRONOMY \& ASTROPHYSICS 615, 615 (2018)
    DOI:10.1051/0004-6361/201832741
  • Owens, A. and Yachmenev, A. and Kuepper, J.,
    Coherent Control of the Rotation Axis of Molecular Superrotors,
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 9, 9 (2018)
    DOI:10.1021/acs.jpclett.8b01689
  • Varandas, Antonio J. C.,
    Even numbered carbon clusters: cost-effective wavefunction-based method for calculation and automated location of most structural isomers?,
    EUROPEAN PHYSICAL JOURNAL D 72, 72 (2018)
    DOI:10.1140/epjd/e2018-90145-4
  • Mant, Barry P. and Yachmenev, Andrey and Tennyson, Jonathan and Yurchenko, Sergei N.,
    ExoMol molecular line lists - XXVII. Spectra of C2H4,
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 478, 478 (2018)
    DOI:10.1093/mnras/sty1239
  • Monni, Roberto and Capano, Gloria and Auboeck, Gerald and Gray, Harry B. and Vlcek, Antonin and Tavernelli, Ivano and Chergui, Majed,
    Vibrational coherence transfer in the ultrafast intersystem crossing of a diplatinum complex in solution,
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 115, 115 (2018)
    DOI:10.1073/pnas.1719899115
  • Arismendi-Arrieta, Daniel J. and Valdes, Alvaro and Prosmiti, Rita,
    A Systematic Protocol for Benchmarking Guest-Host Interactions by First-Principles Computations: Capturing CO2 in Clathrate Hydrates,
    CHEMISTRY-A EUROPEAN JOURNAL 24, 24 (2018)
    DOI:10.1002/chem.201800497
  • Lerch, Michael M. and Di Donato, Mariangela and Laurent, Adele D. and Medved, Miroslav and Iagatti, Alessandro and Bussotti, Laura and Lapini, Andrea and Buma, Wybren Jan and Foggi, Paolo and Szymanski, Wiktor and Feringa, Ben L.,
    Solvent Effects on the Actinic Step of Donor-Acceptor Stenhouse Adduct Photoswitching,
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 57, 57 (2018)
    DOI:10.1002/anie.201803058
  • Yurchenko, Sergei N. and Bond, Wesley and Gorman, Maire N. and Lodi, Lorenzo and McKemmish, Laura K. and Nunn, William and Shah, Rohan and Tennyson, Jonathan,
    ExoMol molecular line lists - XXVI: spectra of SH and NS,
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 478, 478 (2018)
    DOI:10.1093/mnras/sty939
  • Wcislo, P. and Thibault, F. and Zaborowski, M. and Wojtewicz, S. and Cygan, A. and Kowzan, G. and Maslowski, P. and Komasa, J. and Puchalski, M. and Pachucki, K. and Ciurylo, R. and Lisak, D.,
    Accurate deuterium spectroscopy for fundamental studies,
    JOURNAL OF QUANTITATIVE SPECTROSCOPY \& RADIATIVE TRANSFER 213, 213 (2018)
    DOI:10.1016/j.jqsrt.2018.04.011
  • Yurchenko, Sergei N. and Al-Refaie, Ahmed F. and Tennyson, Jonathan,
    EXOCROSS: a general program for generating spectra from molecular line lists,
    ASTRONOMY \& ASTROPHYSICS 614, 614 (2018)
    DOI:10.1051/0004-6361/201732531
  • Merabti, Karim Elhadj and Azizi, Sihem and Linguerri, Roberto and Chambaud, Gilberte and Al-Mogren, Muneerah Mogren and Hochlaf, Majdi,
    Electronic and Vibrational Spectroscopy of CsS,
    JOURNAL OF PHYSICAL CHEMISTRY A 122, 122 (2018)
    DOI:10.1021/acs.jpca.8b02543
  • Upadhyay, Apoorva and Conway, Eamon K. and Tennyson, Jonathan and Yurchenko, Sergei N.,
    ExoMol line lists XXV: a hot line list for silicon sulphide, SiS,
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 477, 477 (2018)
    DOI:10.1093/mnras/sty998
  • Simoncic, Matjaz and Urbic, Tomaz,
    Hydrogen bonding between hydrides of the upper-right part of the periodic table,
    CHEMICAL PHYSICS 507, 507 (2018)
    DOI:10.1016/j.chemphys.2018.03.036
  • Bozkaya, Ugur and Unal, Asli,
    State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method,
    JOURNAL OF PHYSICAL CHEMISTRY A 122, 122 (2018)
    DOI:10.1021/acs.jpca.8b01851
  • Biczysko, Malgorzata and Bloino, Julien and Puzzarini, Cristina,
    Computational challenges in Astrochemistry,
    WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 8, 8 (2018)
    DOI:10.1002/wcms.1349
  • Owens, Alec and Yachmenev, Andrey,
    RichMol: A general variational approach for rovibrational molecular dynamics in external electric fields,
    JOURNAL OF CHEMICAL PHYSICS 148, 148 (2018)
    DOI:10.1063/1.5023874
  • Unal, Asli and Bozkaya, Ugur,
    Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics,
    JOURNAL OF CHEMICAL PHYSICS 148, 148 (2018)
    DOI:10.1063/1.5025233
  • Cheraki, Mohamed and Al-Mogren, Muneerah Mogren and Chambaud, Gilberte and Francisco, Joseph S. and Hochlaf, Majdi,
    Identification of Key Intermediates during the NO and H2S Crosstalk Signaling Pathways,
    JOURNAL OF PHYSICAL CHEMISTRY A 122, 122 (2018)
    DOI:10.1021/acs.jpca.7b11821
  • Fabri, Csaba and Albert, Sieghard and Chen, Ziqiu and Prentner, Robert and Quack, Martin,
    A molecular quantum switch based on tunneling in meta-D-phenol C6H4DOH,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 20 (2018)
    DOI:10.1039/c8cp00133b
  • Dahmani, R. and Ben Yaghlane, S. and Boughdiri, S. and Al-Mogren, M. Mogren and Prakash, M. and Hochlaf, M.,
    Insights on the interaction of Zn2+ cation with triazoles: Structures, bonding, electronic excitation and applications,
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 193, 193 (2018)
    DOI:10.1016/j.saa.2017.12.017
  • Bozkaya, Ugur,
    Analytic Energy Gradients for Orbital-Optimized MP3 and MP2.5 with the Density-Fitting Approximation: An Efficient Implementation,
    JOURNAL OF COMPUTATIONAL CHEMISTRY 39, 39 (2018)
    DOI:10.1002/jcc.25122
  • Melli, Alessio and Melosso, Mattia and Tasinato, Nicola and Bosi, Giulio and Spada, Lorenzo and Bloino, Julien and Mendolicchio, Marco and Dore, Luca and Barone, Vincenzo and Puzzarini, Cristina,
    Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection,
    ASTROPHYSICAL JOURNAL 855, 855 (2018)
    DOI:10.3847/1538-4357/aaa899
  • Denis-Alpizar, O. and Trabelsi, T. and Hochlaf, M. and Stoecklin, T.,
    Rotational relaxation of AlO+((1)Sigma(+)) in collision with He,
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 475, 475 (2018)
    DOI:10.1093/mnras/stx3182
  • Muolo, Andrea and Matyus, Edit and Reiher, Markus,
    Generalized elimination of the global translation from explicitly correlated Gaussian functions,
    JOURNAL OF CHEMICAL PHYSICS 148, 148 (2018)
    DOI:10.1063/1.5009465
  • Song, Yu and Gao, Hong and Chang, Yih Chung and Hammoutene, D. and Ndome, H. and Hochlaf, M. and Jackson, William M. and Ng, C. Y.,
    Quantum-state Dependence of Product Branching Ratios in Vacuum Ultraviolet Photodissociation of N-2 (vol 819, 23, 2016),
    ASTROPHYSICAL JOURNAL 854, 854 (2018)
    DOI:10.3847/1538-4357/aaacfe
  • Richter, Falk and Carbonniere, P.,
    Vibrational treatment of the formic acid double minimum case in valence coordinates,
    JOURNAL OF CHEMICAL PHYSICS 148, 148 (2018)
    DOI:10.1063/1.5005989
  • Leon-Merino, Ivan and Rodriguez-Segundo, Raul and Arismendi-Arrieta, Daniel J. and Prosmiti, Rita,
    Assessing Intermolecular Interactions in Guest-Free Clathrate Hydrate Systems,
    JOURNAL OF PHYSICAL CHEMISTRY A 122, 122 (2018)
    DOI:10.1021/acs.jpca.7b12107
  • Melosso, M. and Melli, A. and Puzzarini, C. and Codella, C. and Spada, L. and Dore, L. and Esposti, C. Degli and Lefloch, B. and Bachiller, R. and Ceccarelli, C. and Cernicharo, J. and Barone, V.,
    Laboratory measurements and astronomical search for cyanomethanimine,
    ASTRONOMY \& ASTROPHYSICS 609, 609 (2018)
    DOI:10.1051/0004-6361/201731972
  • Owens, A. and Yurchenko, S. N. and Spirko, V.,
    Anomalous phosphine sensitivity coefficients as probes for a possible variation of the proton-to-electron mass ratio,
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 473, 473 (2018)
    DOI:10.1093/mnras/stx2696
  • Yurchenko, Sergei N. and Sinden, Frances and Lodi, Lorenzo and Hill, Christian and Gorman, Maire N. and Tennyson, Jonathan,
    ExoMol line lists XXIV: a new hot line list for silicon monohydride, SiH,
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 473, 473 (2018)
    DOI:10.1093/mnras/stx2738
  • Gottschalk, Hannes C. and Poblotzki, Anja and Suhm, Martin A. and Al-Mogren, Muneerah M. and Antony, Jens and Auer, Alexander A. and Baptista, Leonardo and Benoit, David M. and Bistoni, Giovanni and Bohle, Fabian and Dahmani, Rahma and Firaha, Dzmitry and Grimme, Stefan and Hansen, Andreas and Harding, Michael E. and Hochlaf, Majdi and Holzer, Christof and Jansen, Georg and Klopper, Wim and Kopp, Wassja A. and Kroeger, Leif C. and Leonhard, Kai and Mouhib, Halima and Neese, Frank and Pereira, Max N. and Ulusoy, Inga S. and Wuttke, Axel and Mata, Ricardo A.,
    The furan microsolvation blind challenge for quantum chemical methods: First steps,
    JOURNAL OF CHEMICAL PHYSICS 148, 148 (2018)
    DOI:10.1063/1.5009011
  • Ghosh, Sandip and Sharma, Rahul and Adhikari, Satrajit and Varandas, Antonio J. C.,
    3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O-2 reaction on the CHIPR and DMBE IV potential energy surfaces,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 20 (2018)
    DOI:10.1039/c7cp06254k
  • Senent, M. L.,
    The large amplitude motions of methylamine from the perspective of the highly correlated ab initio methods,
    JOURNAL OF MOLECULAR SPECTROSCOPY 343, 343 (2018)
    DOI:10.1016/j.jms.2017.06.009
  • Chubb, Katy L. and Joseph, Megan and Franklin, Jack and Choudhury, Naail and Furtenbacher, Tibor and Csaszar, Attila G. and Gaspard, Glenda and Oguoko, Patari and Kelly, Adam and Yurchenko, Sergei N. and Tennyson, Jonathan and Sousa-Silva, Clara,
    MARVEL analysis of the measured high-resolution rovibrational spectra of C2H2,
    JOURNAL OF QUANTITATIVE SPECTROSCOPY \& RADIATIVE TRANSFER 204, 204 (2018)
    DOI:10.1016/j.jqsrt.2017.08.018
  • Begusic, Tomislav and Roulet, Julien and Vanicek, Jiri,
    On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra,
    JOURNAL OF CHEMICAL PHYSICS 149, 149 (2018)
    DOI:10.1063/1.5054586
  • Begusic, Tomislav and Patoz, Aurelien and Sulc, Miroslav and Vanicek, Jiri,
    On-the-fly ab initio three thawed Gaussians approximation: A semiclassical approach to Herzberg-Teller spectra,
    CHEMICAL PHYSICS 515, 515 (2018)
    DOI:10.1016/j.chemphys.2018.08.003
  • Uriarte, Iciar and Insausti, Aran and Cocinero, Emilio J. and Jabri, Atef and Kleiner, Isabelle and Mouhib, Halima and Alkorta, Ibon,
    Competing Dispersive Interactions: From Small Energy Differences to Large Structural Effects in Methyl Jasmonate and Zingerone,
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 9, 9 (2018)
    DOI:10.1021/acs.jpclett.8b02339
  • Ferres, Lynn and Truong, Khai-Nghi and Stahl, Wolfgang and Ha Vinh Lam Nguyen,
    Interplay Between Microwave Spectroscopy and X-ray Diffraction: The Molecular Structure and Large Amplitude Motions of 2,3-Dimethylanisole,
    CHEMPHYSCHEM 19, 19 (2018)
    DOI:10.1002/cphc.201800115
  • Bolotova, I. B. and Ulenikov, O. N. and Bekhtereva, E. S. and Albert, S. and Bauerecker, S. and Hollenstein, H. and Lerch, Ph and Quack, M. and Peter, T. and Seyfang, G. and Wokaun, A.,
    High resolution analysis of the FTIR spectra of trifluoroamine NF3,
    JOURNAL OF MOLECULAR SPECTROSCOPY 348, 348 (2018)
    DOI:10.1016/j.jms.2018.04.004
  • Ferchichi, Olfa and Alijah, Alexander and Cours, Thibaud and Jaidane, Nejm-Eddine and Derbel, Najoua,
    Accurate theoretical characterization of dioxygen difluoride: a problem resolved,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 20 (2018)
    DOI:10.1039/c7cp08659h
  • Patoz, Aurelien and Begusic, Tomislav and Vanicek, Jiri,
    On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation,
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 9, 9 (2018)
    DOI:10.1021/acs.jpclett.8b00827
  • Ulenikov, O. N. and Bekhtereva, E. S. and Gromova, V, O. and Quack, M. and Mellau, G. Ch and Sydow, C. and Bauerecker, S.,
    Extended analysis of the high resolution FTIR spectrum of (SO2)-S-32-O-16 in the region of the nu(2) band: Line positions, strengths, and pressure broadening widths,
    JOURNAL OF QUANTITATIVE SPECTROSCOPY \& RADIATIVE TRANSFER 210, 210 (2018)
    DOI:10.1016/j.jqsrt.2018.02.010
  • Kushnarenko, Alexander and Miloglyadov, Eduard and Quack, Martin and Seyfang, Georg,
    Intramolecular vibrational energy redistribution in HCCCH2X (X = Cl, Br, I) measured by femtosecond pump-probe experiments in a hollow waveguide,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 20 (2018)
    DOI:10.1039/c7cp08561c
  • Tobias, Roland and Furtenbacher, Tibor and Csaszar, Attila G. and Naumenko, Olga V. and Tennyson, Jonathan and Flaud, Jean-Marie and Kumar, Praveen and Poirier, Bill,
    Critical evaluation of measured rotational-vibrational transitions of four sulphur isotopologues of (SO2)-O-16,
    JOURNAL OF QUANTITATIVE SPECTROSCOPY \& RADIATIVE TRANSFER 208, 208 (2018)
    DOI:10.1016/j.jqsrt.2018.01.006
  • Trabelsi, Tarek and Al Mogren, Muneerah Mogren and Hochlaf, Majdi and Francisco, Joseph S.,
    Electronic and spectroscopic characterizations of SNP isomers,
    JOURNAL OF CHEMICAL PHYSICS 148, 148 (2018)
    DOI:10.1063/1.5013208
  • Czinki, Eszter and Furtenbacher, Tibor and Csaszar, Attila G. and Eckhardt, Andre K. and Mellau, Georg Ch.,
    The 1943 K emission spectrum of (H2O)-O-16 between 6600 and 7050 cm(-1),
    JOURNAL OF QUANTITATIVE SPECTROSCOPY \& RADIATIVE TRANSFER 206, 206 (2018)
    DOI:10.1016/j.jqsrt.2017.10.028
  • Alijah, Alexander and Lapierre, David and Tyuterev, Vladimir,
    Non-adiabatic coupling in the ozone molecule,
    MOLECULAR PHYSICS 116, 116 (2018)
    DOI:10.1080/00268976.2018.1473650

2017

  • Tijs Karman, Ad van der Avoird, and Gerrit C. Groenenboom,
    Potential energy and dipole moment surfaces of the triplet states of the O2(X3Σg-)-O2(X3Σg-,a1Δg,b1Σg+) complex,
    J. Chem. Phys., 147, 084306 (2017),
    (DOI:https://doi.org/10.1063/1.4990661)
  • Ayelet Klein, Yuval Shagam, Wojciech Skomorowski, Piotr S. Żuchowski, Mariusz Pawlak, Liesbeth M. C. Janssen, Nimrod Moiseyev, Sebastiaan Y. T. van de Meerakker, Ad van der Avoird, Christiane P. Koch, and Edvardas Narevicius,
    Directly probing anisotropy in atom-molecule collisions through quantum scattering resonances,
    Nature Phys., 13, 35 (2017),
    (DOI:https://doi.org/10.1038/nphys3904)
  • D.P. Zaleski, C. Duan, M. Carvajal, I. Kleiner, and K. Prozument,
    The Broadband Rotational Spectrum of Fully Deuterated Acetaldehyde (CD3CDO) in a CW Supersonic Expansion,
    J. Mol. Spectroscopy, 342 17-24 (2017),
    (DOI:https://doi.org/10.1016/j.jms.2017.01.010)
  • C. Favre, L. Pagani, P. Goldsmith, E. Bergin, M. Carvajal, I. Kleiner, G. Melnick and R. Snell,
    The complexity of Orion: an ALMA view II Ethylene Glycol and Acetic Acid,
    Astronomy & Astrophysics Letters, 604 L2 (9 pp.) (2017),
    (DOI:https://doi.org/10.1051/0004-6361/201731327)
  • M. Bermúdez-Montaña, R. Lemus, F. Pérez-Bernal, and M. Carvajal,
    Comprehensive vibrational analysis of CO2 based on a polyad-preserving model,
    The European Physical Journal D, 71 147 (8 pp.) (2017),
    (DOI:https://doi.org/10.1140/epjd/e2017-80178-6)
  • Taras Petrenko and Guntram Rauhut,
    A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems,
    J. Chem. Phys. 146, 124101 (2017)
    (DOI:https://doi.org/10.1063/1.4978581)
  • Taras Petrenko and Guntram Rauhut,
    A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃2B1 ← X̃1A1 Photoelectron Spectrum of Difluoromethane,
    Journal of Chemical Theory and Computation 13, 5515-5527 (2017)
    (DOI:https://doi.org/10.1021/acs.jctc.7b00468)
  • R. K. Kathir, Gunnar Nyman, Magnus Gustafsson,
    The rate constant for formation of HCl through radiative association,
    Monthly Notices of the Royal Astronomical Society, 470, 3068–3070 (2017)
    (DOI:https://doi.org/10.1093/mnras/stx1444)
  • Alfonso Gijón, José Campos-Martínez, Marta I. Hernández,
    Wave Packet Calculations of the Quantum Transport of Atoms through Nanoporous Membranes,
    J. Phys. Chem. C, 121 (36), pp 19751–19757 (2017)
    (DOI:https://doi.org/10.1021/acs.jpcc.7b04298)

  • Mateusz Borkowski, Alexei A. Buchachenko, Roman Ciuryło, Paul S. Julienne, Hirotaka Yamada, Yuu Kikuchi, Kakeru Takahashi, Yosuke Takasu, and Yoshiro Takahashi,
    Beyond-Born-Oppenheimer effects in sub-kHz-precision photoassociation spectroscopy of ytterbium atoms,
    Phys. Rev. A 96, 063405, (2017)
    (DOI:https://doi.org/10.1103/PhysRevA.96.063405)
  • Franck Thibault, Konrad Patkowski, Piotr S. Żuchowski, Hubert Jóźwiak, Roman Ciuryło, Piotr Wcisło,
    Rovibrational line-shape parameters for H2 in He and new H2-He potential energy surface,
    Journal of Quantitative Spectroscopy & Radiative Transfer 202 308–320, (2017)
    (DOI:https://doi.org/10.1016/j.jqsrt.2017.08.014)
  • K. Bielska, S. Wójtewicz, P. Morzyński, P. Ablewski, A.Cygan, M. Bober, J. Domysławska, M. Zawada, R. Ciuryło, P. Masłowski, D. Lisak,
    Absolute frequency determination of molecular transition in the Doppler regime at kHz level of accuracy,
    Journal of Quantitative Spectroscopy & Radiative Transfer 201 156–160, (2017)
    (DOI:https://doi.org/10.1016/j.jqsrt.2017.07.010)
  • Ricardo Fernández-Perea, Luis F. Gómez, Carlos Cabrillo, Martí Pi, Alexander O. Mitrushchenkov, Andrey F. Vilesov , and María Pilar de Lara-Castells,
    Helium Droplet-Mediated Deposition and Aggregation of Nanoscale Silver Clusters on Carbon Surfaces,
    J. Phys. Chem. C, 121 (40), 22248–22257 (2017)
    (DOI:https://doi.org/10.1021/acs.jpcc.7b08109)

  • María Pilar de Lara-Castells, Andreas W. Hauser, Alexander O. Mitrushchenkov and Ricardo Fernández-Perea,
    Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing,
    Phys. Chem. Chem. Phys., (2017)
    (DOI:https://doi.org/10.1039/C7CP05869A)

  • S. Angelova and L. Antonov,
    Molecular Insight into Inclusion Complex Formation of Curcumin and Calix[4]arene,
    Chemistry Select, ChemistrySelect, -15, 9653 – 9657 (2017)
    (DOI:https://doi.org/10.1002/slct.201701865)
  • H. Marciniak, S. Hristova, V. Deneva, F. S. Kamounah, P. E. Hansen, S. Lochbrunnera and L. Antonov,
    Dynamics of excited state proton transfer in nitro substituted 10-hydroxybenzo[h]quinolines,
    Phys. Chem. Chem. Phys., 19, 26621-26629 (2017)
    (DOI:https://doi.org/10.1039/C7CP04476C)
  • María Pilar de Lara-Castells, Andreas W. Hauser, and Alexander O. Mitrushchenkov,
    Ab Initio Confirmation of a Harpoon-Type Electron Transfer in a Helium Droplet,
    J. Phys. Chem. Lett., 8, 4284–4288 (2017)
    (DOI:https://doi.org/10.1021/acs.jpclett.7b01910)

  • I. Thanopulos, D. Luckhaus, and R. Signorell,
    Modeling of optical binding of submicron aerosol particles in counterpropagating Bessel beams,
    Physical Review A 95, 063813 (2017)
    (DOI:https://doi.org/10.1103/PhysRevA.95.063813)
  • D. Papp, J. Sarka, T. Szidarovszky, A. G. Császár, E. Mátyus, M. Hochlaf, and T. Stoecklin,
    Complex Rovibrational Dynamics of the Ar·NO+ Complex,
    Phys. Chem. Chem. Phys., 19, 8152-8160 (2017)
    (DOI:http://dx.doi.org/10.1039/c6cp07731e)


  • A. Varandas,
    Assessing how correlated MO calculations can perform vs Kohn-Sham DFT: barrier heights/isomerizations,
    Chem. Eur. J. 10.1002/chem.201700928 (2017)
    (DOI:https://doi.org/10.1002/chem.201700928)
  • W Fakhardji and M Gustafsson,
    Molecular dynamics simulations of collision-induced absorption: Implementation in LAMMPS,
    J. Phys.: Conf. Ser. 810 012031 (2017)
    (DOI:https://doi.org/10.1088/1742-6596/810/1/012031)
  • V Ayadi, P Földi, P Dombi and K. Tőkési,
    Correlations between the final momenta of electrons and their initial phase-space distribution during photoionization,
    J. Phys. B: At. Mol. Opt. Phys. 50 085005 (2017)
    (DOI:https://doi.org/10.1088/1361-6455/aa62b8)
  • E. Giglio, S. Guillous, A. Cassimi, H. Q. Zhang, G. U. L. Nagy, and K. Tőkési,
    Evolution of the electric potential of an insulator under charged particle impact,
    Phys. Rev. A 95, 030702 (2016)
    (DOI:https://doi.org/10.1103/PhysRevA.95.030702)
  • Andreas W. Hauser and María Pilar de Lara-Castells,
    Spatial quenching of a molecular charge-transfer process in a quantum fluid: the Csx–C60 reaction in superfluid helium nanodroplets,
    Phys. Chem. Chem. Phys., 19 1342 (2017)
    (DOI:http://doi.org/10.1039/C6CP06858H)


  • Cristina Puzzarini,
    Astronomical complex organic molecules: Quantum chemistry meets rotational spectroscopy,
    Int. J. Quantum Chem.; 117: 129-138 (2016)
    (DOI:https://doi.org/10.1002/qua.25284)
  • Andreas W. Hauser, Alexander O. Mitrushchenkov and María Pilar de Lara-Castells,
    Quantum Nuclear Motion of Helium and Molecular Nitrogen Clusters in Carbon Nanotubes,
    J. Phys. Chem. C, 121 (7), pp 3807–3821 (2017)
    (DOI:https://doi.org/10.1021/acs.jpcc.6b12959)
  • Roberto Linguerri, Cristina Puzzarini, Muneerah Mogren Al Mogren, Joseph S. Francisco, and Majdi Hochlaf,
    Benchmark study of the structural and spectroscopic parameters of the hydroxymethyl peroxy (HOCH2OO) radical and its decomposition reaction to HO2 and H2CO,
    J. Chem. Phys. 146, 144303 (2017)
    (DOI:https://doi.org/10.1063/1.4979573)
  • M. Sencanski, I. Djordjevic, S. Grubisic,
    Assessing the dispersive and electrostatic components of the selenium–aromatic interaction energy by DFT,
    Journal of Molecular Modeling 23, 162 (2017)
    (DOI:https://doi.org/10.1007/s00894-017-3330-z)
  • S. Larimian, S. Erattupuzha, S. Mai, P. Marquetand, L. González, A. Baltuška, M. Kitzler, X. Xie,
    Molecular oxygen observed by direct photoproduction from carbon dioxide,
    Phys. Rev. A 95, 011404 (2017)
    (DOI:https://doi.org/10.1103/PhysRevA.95.011404)
  • P. Marquetand, J. J. Nogueira, S. Mai, F. Plasser, L. González,
    Challenges in Simulating Light-Induced Processes in DNA,
    Molecules 22, 49 (2017)
    (DOI:http://dx.doi.org/10.3390/molecules22010049)
  • Gray, H.B., Záliš, S., Vlček, A.,
    Electronic structures and photophysics of d8-d8 complexes,
    Jr. Coord. Chem. Rev. (2017)
    (DOI:http://dx.doi.org/10.1016/j.ccr.2017.01.008)
  • Záliš, S., Hunter, B.M., Gray, H.B., Vlček,
    Electronic Structures of Reduced and Superreduced Ir2(1,8-diisocyanomenthane)4n+ Complexes,
    Inorg. Chem. 56, 2874−2883 (2017)
    (DOI:http://doi.org/10.1021/acs.inorgchem.6b03001)
  • McKemmish, Laura K., Masseron, Thomas, Sheppard, Samuel, Sandeman, Elizabeth, Schofield, Zak, Furtenbacher, Tibor, Császár, Attila G., Tennyson, Jonathan, Sousa-Silva, Clara,
    MARVEL Analysis of the Measured High-resolution Rovibronic Spectra of (TiO)-Ti-48-O-16,
    Astrophysical Journal Supplement Series 228, 15 (2017)
    (DOI:http://doi.org/10.1088/10.3847/1538-4365/228/2/15)
  • S N Yurchenko, J Tennyson and E J Barton,
    Molecular line shape parameters for exoplanetary atmospheric applications,
    IOP Conf. Series: Journal of Physics: Conf. Series 810, 012010 (2017)
    (DOI:http://doi.org/10.1088/1742-6596/810/1/012010)
  • Al-Refaie, Ahmed F., Yurchenko, Sergei N., Tennyson, Jonathan,
    GPU Accelerated INtensities MPI (GAIN-MPI): A new method of computing Einstein-A coefficients,
    Computer Physics Communications 214, 216-224 (2017)
    (DOI:http://doi.org/10.1016/j.cpc.2017.01.013)
  • Semenov, Mikhail, Yurchenko, Sergei. N., Tennyson, Jonathan,
    Predicted Lande g-factors for open shell diatomic molecules,
    Journal of Molecular Spectroscopy 330, 57-62 (2016)
    (DOI:http://doi.org/10.1016/j.jms.2016.11.004)
  • S.M.A. Cruz and J.M.C. Marques,
    Low-energy structures of clusters modeled with competing repulsive and either long- or moderate short-range attractive interactions ,
    Comput. Theor. Chem. 1107, 82-93 (2017)
    (DOI:http://doi.org/10.1016/j.comptc.2017.01.035)
  • J.M.C. Marques, F.B. Pereira, J.L. Llanio-Trujillo, P.E. Abreu, M. Albertí, A. Aguilar, F. Pirani and M. Bartolomei,
    A global optimization perspective on molecular clusters,
    Phil. Trans. R. Soc. A 375, issue: 2092, 20160198 (2017)
    (DOI:http://doi.org/10.1098/rsta.2016.0198)
  • Sonia Marggi Poullain, David V. Chicharro, Luis Rubio-Lago, Alberto García-Vela, Luis Bañares,
    A velocity-map imaging study of methyl non-resonant multiphoton ionization from the photodissociation of CH3I in the A-band,
    Phil. Trans. R. Soc. A 375, 2016025 (2017)
    (DOI:http://doi.org/10.1098/rsta.2016.0205)
  • Ayelet Klein, Yuval Shagam, Wojciech Skomorowski, Piotr S. Żuchowski, Mariusz Pawlak, Liesbeth M. C. Janssen, Nimrod Moiseyev, Sebastiaan Y. T. van de Meerakker, Ad van der Avoird, Christiane P. Koch and Edvardas Narevicius,
    Directly probing anisotropy in atom–molecule collisions through quantum scattering resonances,
    Nature Physics 13, 35–38 (2017)
    (DOI:http://doi.org/10.1038/nphys3904)
  • N. Filipović, H. Elshaflu, S. Grubišić, Lj. Jovanović, M. Rodić, I. Novaković, A. Malešević, I. Djordjević, H. Li,f N. Šojić, A. Marinković and T. Todorović,
    Co(III) complexes of (1,3-selenazol-2-yl)hydrazones and their sulphur analogues,
    Dalton Trans., 46, 2910-2924 (2017)
    (DOI:http://doi.org/10.1039/C6DT04785H)
  • Tennyson, Jonathan and Polyansky, Oleg L. and Zobov, Nikolai F. and Alijah, Alexander and Csaszar, Attila G.,
    High-accuracy calculations of the rotation-vibration spectrum of H-3(+),
    JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 50, 50 (2017)
    DOI:10.1088/1361-6455/aa8ca6
  • Pizl, Martin and Hunter, Bryan M. and Greetham, Gregory M. and Towrie, Michael and Zalis, Stanislav and Gray, Harry B. and Vlcek, Antonin,
    Ultrafast Wiggling and Jiggling: Ir-2(1,8-diisocyanomenthane)(4)(2+),
    JOURNAL OF PHYSICAL CHEMISTRY A 121, 121 (2017)
    DOI:10.1021/acs.jpca.7b10215
  • Gamache, Robert R. and Roller, Christopher and Lopes, Eldon and Gordon, Iouli E. and Rothman, Laurence S. and Polyansky, Oleg L. and Zobov, Nikolai E. and Kyuberis, Aleksandra A. and Tennyson, Jonathan and Yurchenko, Sergei N. and Csaszar, Attila G. and Furtenbacher, Tibor and Huang, Xinchuan and Schwenke, David W. and Lee, Timothy J. and Drouin, Brian J. and Tashkun, Sergei A. and Perevalov, Valery I. and Kochanov, Roman V.,
    Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond,
    JOURNAL OF QUANTITATIVE SPECTROSCOPY \& RADIATIVE TRANSFER 203, 203 (2017)
    DOI:10.1016/j.jqsrt.2017.03.045
  • Medina, Juan S. and Arismendi-Arrieta, Daniel J. and Aleman, Jose V. and Prosmiti, Rita,
    Developing time to frequency-domain descriptors for relaxation processes: Local trends,
    JOURNAL OF MOLECULAR LIQUIDS 245, 245 (2017)
    DOI:10.1016/j.molliq.2017.08.034
  • Palmer, Michael H. and Biczysko, Malgorzata and Peterson, Kirk A. and Stapleton, Christopher S. and Wells, Simon P.,
    Structural and Vibrational Properties of lodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study,
    JOURNAL OF PHYSICAL CHEMISTRY A 121, 121 (2017)
    DOI:10.1021/acs.jpca.7608399
  • Rosenberg, Dina and Damari, Ran and Kallush, Shimshon and Fleischer, Sharly,
    Rotational Echoes: Rephasing of Centrifugal Distortion in Laser-Induced Molecular Alignment,
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 8, 8 (2017)
    DOI:10.1021/acs.jpclett.7b02215
  • Fabri, Csaba and Quack, Martin and Csaszar, Attila G.,
    On the use of nonrigid-molecular symmetry in nuclear motion computations employing a discrete variable representation: A case study of the bending energy levels of CH5+,
    JOURNAL OF CHEMICAL PHYSICS 147, 147 (2017)
    DOI:10.1063/1.4990297
  • Bouakil, Mathilde and Kulesza, Alexander and Daly, Steven and MacAleese, Luke and Antoine, Rodolphe and Dugourd, Philippe,
    Visible Multiphoton Dissociation of Chromophore-Tagged Peptides,
    JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY 28, 28 (2017)
    DOI:10.1007/s13361-017-1733-9
  • Yurchenko, Sergei N. and Amundsen, David S. and Tennyson, Jonathan and Waldmann, Ingo P.,
    A hybrid line list for CH4 and hot methane continuum,
    ASTRONOMY \& ASTROPHYSICS 605, 605 (2017)
    DOI:10.1051/0004-6361/201731026
  • Yurchenko, Sergei N. and Yachmenev, Andrey and Ovsyannikov, Roman I.,
    Symmetry-Adapted Ro-vibrational Basis Functions for Variational Nuclear Motion Calculations: TROVE Approach,
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13, 13 (2017)
    DOI:10.1021/acs.jctc.7b00506
  • Tennyson, Jonathan and Yurchenko, Sergei N.,
    Laboratory spectra of hot molecules: Data needs for hot super-Earth exoplanets,
    MOLECULAR ASTROPHYSICS 8, 8 (2017)
    DOI:10.1016/j.molap.2017.05.002
  • Borka, D. and Jovanovic, V. Borka and Lemell, C. and Tokesi, K.,
    Electron transmission through a macroscopic platinum capillary,
    NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 406, 406 (2017)
    DOI:10.1016/j.nimb.2017.02.024
  • Nagy, G. U. L. and Szilasi, S. Z. and Rajta, I. and Tokesi, K.,
    Simulation of the time evolution of 1 MeV proton microbeam transmission through an insulating macrocapillary,
    NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 406, 406 (2017)
    DOI:10.1016/j.nimb.2017.02.025
  • Xu, H. and Yang, L. H. and Da, B. and Toth, J. and Tokesi, K. and Ding, Z. J.,
    Study of optical and electronic properties of nickel from reflection electron energy loss spectra,
    NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 406, 406 (2017)
    DOI:10.1016/j.nimb.2017.04.060
  • Puzzarini, Cristina and Baiardi, Alberto and Bloino, Julien and Barone, Vincenzo and Murphy, Thomas E. and Drew, H. Dennis and Ali, Ashraf,
    Spectroscopic Characterization of Key Aromatic and Heterocyclic Molecules: A Route toward the Origin of Life,
    ASTRONOMICAL JOURNAL 154, 154 (2017)
    DOI:10.3847/1538-3881/aa7d54
  • Demircan, Cagla Aybuke and Bozkaya, Ugur,
    Transition Metal Cation-pi Interactions: Complexes Formed by Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Binding with Benzene Molecules,
    JOURNAL OF PHYSICAL CHEMISTRY A 121, 121 (2017)
    DOI:10.1021/acs.jpca.7b05759
  • Hochlaf, Majdi,
    Advances in spectroscopy and dynamics of small and medium sized molecules and clusters,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 19 (2017)
    DOI:10.1039/c7cp01980g
  • Ferchichi, Olfa and Derbel, Najoua and Jaidane, Nejm-Eddine and Cours, Thibaud and Alijah, Alexander,
    The gas-phase structure of dimethyl peroxide,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 19 (2017)
    DOI:10.1039/c7cp03134c
  • Mansson, E. P. and De Camillis, S. and Castrovilli, M. C. and Galli, M. and Nisoli, M. and Calegari, F. and Greenwood, J. B.,
    Ultrafast dynamics in the DNA building blocks thymidine and thymine initiated by ionizing radiation,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 19 (2017)
    DOI:10.1039/c7cp02803b
  • Wong, Andy and Yurchenko, Sergei N. and Bernath, Peter and Mueller, Holger S. P. and McConkey, Stephanie and Tennyson, Jonathan,
    ExoMol line list - XXI. Nitric Oxide (NO),
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 470, 470 (2017)
    DOI:10.1093/mnras/stx1211
  • Rodriguez-Fernandez, Roberto and Pereira, Francisco B. and Marques, Jorge M. C. and Martinez-Nunez, Emilio and Vazquez, Saulo A.,
    GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces,
    COMPUTER PHYSICS COMMUNICATIONS 217, 217 (2017)
    DOI:10.1016/j.cpc.2017.02.008
  • Bozkaya, Ugur and Sherrill, C. David,
    Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation,
    JOURNAL OF CHEMICAL PHYSICS 147, 147 (2017)
    DOI:10.1063/1.4994918
  • Puzzarini, Cristina and Biczysko, Malgorzata and Peterson, Kirk A. and Francisco, Joseph S. and Linguerri, Roberto,
    Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification,
    JOURNAL OF CHEMICAL PHYSICS 147, 147 (2017)
    DOI:10.1063/1.4990437
  • Bartolomei, M. and Pirani, F. and Marques, J. M. C.,
    Modeling Coronene Nanostructures: Analytical Potential, Stable Configurations and Ab Initio Energies,
    JOURNAL OF PHYSICAL CHEMISTRY C 121, 121 (2017)
    DOI:10.1021/acs.jpcc.7b03691
  • Spada, Lorenzo and Tasinato, Nicola and Bosi, Giulio and Vazart, Fanny and Barone, Vincenzo and Puzzarini, Cristina,
    On the competition between weak O-H center dot center dot center dot F and C-H center dot center dot center dot F hydrogen bonds, in cooperation with C-H center dot center dot center dot O contacts, in the difluoromethane-tert-butyl alcohol cluster,
    JOURNAL OF MOLECULAR SPECTROSCOPY 337, 337 (2017)
    DOI:10.1016/j.jms.2017.04.001
  • Parrish, Robert M. and Burns, Lori A. and Smith, Daniel G. A. and Simmonett, Andrew C. and DePrince, III, A. Eugene and Hohenstein, Edward G. and Bozkaya, Ugur and Sokolov, Alexander Yu. and Di Remigio, Roberto and Richard, Ryan M. and Gonthier, Jerome F. and James, Andrew M. and McAlexander, Harley R. and Kumar, Ashutosh and Saitow, Masaaki and Wang, Xiao and Pritchard, Benjamin P. and Prakash, Verma and Schaefer, III, Henry F. and Patkowski, Konrad and King, Rollin A. and Valeev, Edward F. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David,
    PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability,
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13, 13 (2017)
    DOI:10.1021/acs.jctc.7b00174
  • Garcia-Vela, A.,
    The structure of a resonance state,
    CHEMICAL SCIENCE 8, 8 (2017)
    DOI:10.1039/c7sc00452d
  • Simko, Iren and Furtenbacher, Tibor and Hruby, Jan and Zobov, Nikolai F. and Polyansky, Oleg L. and Tennyson, Jonathan and Gamache, Robert R. and Szidarovszky, Tamas and Denes, Nora and Csaszar, Attila G.,
    Recommended Ideal-Gas Thermochemical Functions for Heavy Water and its Substituent Isotopologues,
    JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA 46, 46 (2017)
    DOI:10.1063/1.4983120
  • Xu, H. and Da, B. and Toth, J. and Tokesi, K. and Ding, Z. J.,
    Absolute determination of optical constants by reflection electron energy loss spectroscopy,
    PHYSICAL REVIEW B 95, 95 (2017)
    DOI:10.1103/physrevb.95.195417
  • Spada, Lorenzo and Tasinato, Nicola and Vazart, Fanny and Barone, Vincenzo and Caminati, Walther and Puzzarini, Cristina,
    Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study,
    CHEMISTRY-A EUROPEAN JOURNAL 23, 23 (2017)
    DOI:10.1002/chem.201606014
  • Valdes, Alvaro and Prosmiti, Rita,
    Preferential stabilization of HeI2 van der Waals isomers: the effect of energetics and temperature,
    RSC ADVANCES 7, 7 (2017)
    DOI:10.1039/c7ra01378g
  • Prajapat, Laxmi and Jagoda, Pawel and Lodi, Lorenzo and Gorman, Maire N. and Yurchenko, Sergei N. and Tennyson, Jonathan,
    ExoMol molecular line lists - XXIII. Spectra of PO and PS,
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 472, 472 (2017)
    DOI:10.1093/mnras/stx2229
  • Owens, A. and Yachmenev, A. and Thiel, W. and Tennyson, J. and Yurchenko, S. N.,
    ExoMol line lists - XXII. The rotation-vibration spectrum of silane up to 1200K,
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 471, 471 (2017)
    DOI:10.1093/mnras/stx1952
  • Albert, Sieghard and Bekhtereva, Elena and Bolotova, Irina and Chen, Ziqiu and Fabri, Csaba and Hollenstein, Hans and Quack, Martin and Ulenikov, Oleg,
    Isotope effects on the resonance interactions and vibrational quantum dynamics of fluoroform (CHF3)-C-12,13,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 19 (2017)
    DOI:10.1039/c7cp04762b
  • Prudente, Frederico V. and Marques, Jorge M. C. and Pereira, Francisco B.,
    Solvation of Li+ by argon: how important are three-body forces?,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 19 (2017)
    DOI:10.1039/c7cp04549b
  • Gattuso, Hugo and Marazzi, Marco and Dehez, Francois and Monari, Antonio,
    Deciphering the photosensitization mechanisms of hypericin towards biological membranes,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 19 (2017)
    DOI:10.1039/c7cp03723f
  • Cazzoli, Gabriele and Lattanzi, Valerio and Coriani, Sonia and Gauss, Juergen and Codella, Claudio and Ramos, Andres Asensio and Cernicharo, Jose and Puzzarini, Cristina,
    Zeeman effect in sulfur monoxide A tool to probe magnetic fields in star forming regions,
    ASTRONOMY \& ASTROPHYSICS 605, 605 (2017)
    DOI:10.1051/0004-6361/201730858
  • Miles, J. and Fernandes, D. and Young, A. and Bond, C. M. M. and Crane, S. W. and Ghafur, O. and Townsend, D. and Sa, J. and Greenwood, J. B.,
    A new technique for probing chirality via photoelectron circular dichroism,
    ANALYTICA CHIMICA ACTA 984, 984 (2017)
    DOI:10.1016/j.aca.2017.06.051
  • Bignon, Emmanuelle and Marazzi, Marco and Besancenot, Vanessa and Gattuso, Hugo and Drouot, Guillaume and Morell, Christophe and Eriksson, Leif A. and Grandemange, Stephanie and Dumont, Elise and Monari, Antonio,
    Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process,
    SCIENTIFIC REPORTS 7, 7 (2017)
    DOI:10.1038/s41598-017-09406-8
  • Marazzi, Marco and Besancenot, V. and Gattuso, Hugo and Lassalle, Henri-Pierre and Grandemange, Stephanie and Monari, Antonio,
    Photophysics of the Singlet Oxygen Sensor Green Chromophore: Self-Production of O-1(2) Explained by Molecular Modeling,
    JOURNAL OF PHYSICAL CHEMISTRY B 121, 121 (2017)
    DOI:10.1021/acs.jpcb.7b04383
  • Bolotova, I. B. and Ulenikov, O. N. and Bekhtereva, E. S. and Albert, S. and Chen, Z. and Hollenstein, H. and Zindel, D. and Quack, M.,
    High resolution Fourier transform infrared spectroscopy of the ground state, v(3), 2v(3) and v(4) levels of (CHF3)-C-13,
    JOURNAL OF MOLECULAR SPECTROSCOPY 337, 337 (2017)
    DOI:10.1016/j.jms.2017.05.003
  • Albert, Sieghard and Keppler, Karen and Boudon, Vincent and Lerch, Philippe and Quack, Martin,
    Combined synchrotron-based high resolution FTIR and IR-diode laser supersonic jet spectroscopy of the chiral molecule CDBrClF,
    JOURNAL OF MOLECULAR SPECTROSCOPY 337, 337 (2017)
    DOI:10.1016/j.jms.2017.03.004
  • Gattuso, Hugo and Garcia-Iriepa, Cristina and Sampedro, Diego and Monari, Antonio and Marazzi, Marco,
    Simulating the Electronic Circular Dichroism Spectra of Photoreversible Peptide Conformations,
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13, 13 (2017)
    DOI:10.1021/acs.jctc.7b00163
  • Al-Mogren, M. Mogren and Senent, M. L.,
    Theoretical Characterization of C6N, C6N-, and C6N+,
    ASTROPHYSICAL JOURNAL 842, 842 (2017)
    DOI:10.3847/1538-4357/aa719f
  • Makina, Y. and Mahjoubi, K. and Benoit, D. M. and Jaidane, N. -E. and Al-Mogren, M. Mogren and Hochlaf, M.,
    Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N-2 in an Argon Environment: Clusters, Surfaces, and Matrices,
    JOURNAL OF PHYSICAL CHEMISTRY A 121, 121 (2017)
    DOI:10.1021/acs.jpca.7b00093
  • Albert, S. and Bolotova, I. and Chen, Z. and Fabri, C. and Quack, M. and Seyfang, G. and Zindel, D.,
    High-resolution FTIR spectroscopy of trisulfane HSSSH: a candidate for detecting parity violation in chiral molecules,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 19 (2017)
    DOI:10.1039/c7cp01139c
  • Charmet, Andrea Pietropolli and Stoppa, Paolo and Giorgianni, Santi and Bloino, Julien and Tasinato, Nicola and Camimeo, Ivan and Biczysko, Malgorzata and Puzzarini, Cristina,
    Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study,
    JOURNAL OF PHYSICAL CHEMISTRY A 121, 121 (2017)
    DOI:10.1021/acs.jpca.7b02060
  • Demaison, Jean and Craig, Norman C. and Gurusinghe, Ranil and Tubergen, Michael J. and Rudolph, Heinz Dieter and Coudert, Laurent H. and Szalay, Peter G. and Csaszar, Attila G.,
    Fourier Transform Microwave Spectrum of Propene-3-d(1) (CH2=CHCH2D), Quadrupole Coupling Constants of Deuterium, and a Semiexperimental Equilibrium Structure of Propene,
    JOURNAL OF PHYSICAL CHEMISTRY A 121, 121 (2017)
    DOI:10.1021/acs.jpca.7b01470
  • Thicoipe, Sandrine and Carbonniere, Philippe and Pouchan, Claude,
    DFT modelling of the infrared spectra for isolated and aqueous forms of adenine,
    THEORETICAL CHEMISTRY ACCOUNTS 136, 136 (2017)
    DOI:10.1007/s00214-017-2076-0
  • Gattuso, Hugo and Monari, Antonio and Marazzi, Marco,
    Photophysics of chlorin e6: from one- and two-photon absorption to fluorescence and phosphorescence,
    RSC ADVANCES 7, 7 (2017)
    DOI:10.1039/c6ra28616j

2016

  • K. Tőkési and D. Varga,,
    Energy distribution of elastically scattered electrons from double layer samples,
    Nuclear Instruments and Methods in Physics Research B 369, 109–121(2016)
    (DOI:https://doi.org/10.1016/j.nimb.2015.10.065)
  • K. HarrathS. Boughdiri, R. Linguerri, M. Hochlaf,
    Mechanistic study of bismuth-catalyzed direct benzylation of 2,4-pentanediones: the case of BiCl3 and generalization,
    Theor Chem Acc 135: 2(2016)
    (DOI:http://dx.doi.org/10.1007/s00214-015-1758-8)
  • Öström J, Bezrukov DS, Nyman G, Gustafsson M,
    Reaction rate constant for radiative association of CF(.).,
    J Chem Phys., 144(4):044302 (2016)
    (DOI:http://dx.doi.org/10.1063/1.4940216)
  • Lukas Ostrowski, Benjamin Ziegler, and Guntram Rauhut,
    Tensor decomposition in potential energy surface representations,
    J. Chem. Phys., 145, 104103 (2016)
    (DOI:http://dx.doi.org/10.1063/1.4962368)
  • Fanny Vazart, Danilo Calderini, Cristina Puzzarini, Dimitrios Skouteris, and Vincenzo Barone,
    State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study,
    J. Chem. Theory Comput., 12 (11), pp 5385–5397 (2016)
    (DOI:http://dx.doi.org/10.1021/acs.jctc.6b00379)
  • Daniel J. Arismendi-Arrieta, Ales Vítek, and Rita Prosmiti,
    High Pressure Structural Transitions in Kr Clathrate-Like Clusters,
    J. Phys. Chem. C, 120 (45), pp 26093–26102 (2016)
    (DOI:http://dx.doi.org/10.1021/acs.jpcc.6b07584)
  • T. Furtenbacher, T. Szidarovszky, J. Hruby, A. A. Kyuberis, N. F. Zobov, O. L. Polyansky, J. Tennyson, and A. G. Császár,
    Definitive Ideal-Gas Thermochemical Functions of the H216O Molecule,
    J. Phys. Chem. Ref. Data, 45, 043104 (2016)
    (DOI:http://dx.doi.org/10.1063/1.4967723)
  • M. D. Epée Epée, J. Zs Mezei, O. Motapon, N. Pop and I. F. Schneider,
    Reactive collisions of very low-energy electrons with H_2+: rotational transitions and dissociative recombination,
    Mon Not R Astron Soc 455 (1): 276-281 (2016)
    (DOI:https://doi.org/10.1093/mnras/stv2329)
  • Steven Daly, Alexander Kulesza, Geoffrey Knight, Luke MacAleese, Rodolphe Antoine, and Philippe Dugourd,
    The Gas-Phase Photophysics of Eosin Y and its Maleimide Conjugate,
    J. Phys. Chem. A, 120 (20), pp 3484–3490 (2016)
    (DOI: https://doi.org/10.1021/acs.jpca.6b01075)
  • Gabriele Cazzoli, Valerio Lattanzi, Till Kirsch, Jürgen Gauss, Belén Tercero, José Cernicharo and Cristina Puzzarini,
    Laboratory measurements and astronomical search for the HSO radical,
    A&A 591, A126 (2016)
    (DOI: https://doi.org/10.1051/0004-6361/201628745)
  • Ran Damari, Shimshon Kallush, and Sharly Fleischer,
    Rotational Control of Asymmetric Molecules: Dipole- versus Polarizability-Driven Rotational Dynamics,
    Phys. Rev. Lett. 117, 103001 (2016)
    (DOI:https://doi.org/10.1103/PhysRevLett.117.103001)
  • János Sarka, Attila G. Császár, Stuart C. Althorpe, David J. Wales and Edit Mátyus,
    Rovibrational transitions of the methane–water dimer from intermolecular quantum dynamical computations,
    Phys. Chem. Chem. Phys.,18, 22816-22826 (2016)
    (DOI:http://dx.doi.org/10.1039/C6CP03062A)
  • Cristina Puzzarini,
    Accurate molecular structures of small- and medium-sized molecules,
    International Journal of Quantum Chemistry; 116: 1513-1519 (2016)
    (DOI:http://dx.doi.org/10.1002/qua.25202)
  • Tommaso Giovannini, Marta Olszòwka, and Chiara Cappelli,
    Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution,
    J. Chem. Theory Comput., 12 (11), pp 5483–5492 (2016)
    (DOI:http://dx.doi.org/10.1021/acs.jctc.6b00768)
  • Attila G. Császár, Tibor Furtenbacher, and Péter Árendás,
    Small Molecules—Big Data,
    J. Phys. Chem. A, 120 (45), pp 8949–8969 (2016)
    (DOI:http://dx.doi.org/10.1021/acs.jpca.6b02293)
  • Luciano N. Vidal, Tommaso Giovannini, and Chiara Cappelli,
    Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation?,
    J. Phys. Chem. Lett., 7 (18), 3585–3590 (2016)
    (DOI:http://dx.doi.org/10.1021/acs.jpclett.6b01756)
  • Chiara Cappelli,
    Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute–solvent systems,
    International Journal of Quantum Chemistry, 116, 1532-1542 (2016)
    (DOI:http://dx.doi.org/10.1002/qua.25199)
  • Teresa Fornaro, Malgorzata Biczysko, Julien Bloino and Vincenzo Barone,
    Reliable vibrational wavenumbers for C[double bond, length as m-dash]O and N–H stretchings of isolated and hydrogen-bonded nucleic acid bases,
    Phys. Chem. Chem. Phys.,18, 8479-8490 (2016)
    (DOI:http://dx.doi.org/10.1039/C5CP07386C)
  • Benjamin Ziegler and Guntram Rauhut,
    Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions,
    J. Chem. Phys., 144, 114114 (2016)
    (DOI:http://dx.doi.org/10.1063/1.4943985)
  • János Sarka and Attila G. Császár,
    Interpretation of the vibrational energy level structure of the astructural molecular ion H5+ and all of its deuterated isotopomers,
    J. Chem. Phys., 144, 154309 (2016)
    (DOI:http://dx.doi.org/10.1063/1.4946808)
  • Julien Bloino, Alberto Baiardi and Malgorzata Biczysko,
    Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview,
    International Journal of Quantum Chemistry, 116: 1543-1574 (2016)
    (DOI:http://dx.doi.org/10.1002/qua.25188)
  • H-K Chung, B J Braams, K Bartschat, A G Császár, G W F Drake, T Kirchner, V Kokoouline and J Tennyson,
    Uncertainty estimates for theoretical atomic and molecular data,
    J. Phys. D: Appl. Phys. 49, 363002 (2016)
    (DOI:http://dx.doi.org/10.1088/0022-3727/49/36/363002)
  • Tarek Ayari, Nejm-Eddine Jaidane, Muneerah Mogren Al Mogren, Joseph S. Francisco, and Majdi Hochlaf,
    Toward the laboratory identification of [O,N,S,S] isomers: Implications for biological NO chemistry,
    J. Chem. Phys. 144, 234316 (2016)
    (DOI:http://dx.doi.org/10.1063/1.4954062)
  • Thierry Stoecklin, Philippe Halvick, Mohamed Achref Gannouni, Majdi Hochlaf, Svetlana Kotochigova and Eric R. Hudson,
    Explanation of efficient quenching of molecular ion vibrational motion by ultracold atoms,
    Nat Commun., 7, 11234 (2016)
    (DOI:http://dx.doi.org/10.1038/ncomms11234)
  • D. Khiri, M. Hochlaf, and G. Chambaud,
    Energetic Diagrams and Structural Properties of Monohaloacetylenes HC≡CX (X = F, Cl, Br),
    J. Phys. Chem. A 120, 5985−5992 (2016)
    (DOI:http://dx.doi.org/10.1021/acs.jpca.6b04504)
  • Yu Song, Hong Gao, Yih Chung Chang, D Hammouténe, H. Ndome, M. Hochlaf, William M. Jackson, and C. Y. Ng,
    Quantum-state dependence of product branching ratios in vacuum ultraviolet photodissociation of N2,
    The Astrophysical Journal, 819, 23 (2016)
    (DOI:http://doi.org/10.3847/0004-637X/819/1/23)
  • Onsi Sghaier, Hassan H. Abdallah, Hewa Y. Abdullah, Nejm Eddine Jaidane, Muneerah Mogren Al Mogren and Majdi Hochlaf,
    Theoretical investigation of the long-lived metastable AlO2+ dication in gas phase,
    Chemical Physics 477, 32–38 (2016)
    (DOI:http://doi.org/10.1016/j.chemphys.2016.08.009)
  • Onsi Sghaier, Roberto Linguerri, Muneerah Mogren Al Mogren, Joseph S. Francisco and Majdi Hochlaf,
    Spectroscopic constant of the X1Σ+ and 13Π states of AlO+,
    The Astrophysical Journal, 826:163 (2016)
    (DOI:https://doi.org/10.3847/0004-637X/826/2/163)
  • I. Toumi, O. Yazidi, N.-E. Jaidane, M. Mogren Al Mogren, J. S. Francisco, and M. Hochlaf,
    Stereoisomers of hydroxymethanes: Probing structural and spectroscopic features upon substitution,
    J. Chem. Phys. 145, 244305 (2016)
    (DOI:https://doi.org/10.1063/1.4972415)
  • M. Marazzi, S. Mai, D. Roca-Sanjuán, M. Delcey, R. Lindh, L. González, A. Monari,
    Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface Hopping Dynamics,
    J. Phys. Chem. Lett. 7, 622-626 (2016)
    (DOI:http://dx.doi.org/10.1021/acs.jpclett.5b02792)
  • F. Plasser, L. González,
    Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps,
    J. Chem. Phys. 145, 021103 (2016)
    (DOI:http://dx.doi.org/10.1063/1.4958462)
  • Darnton, T.V., Hunter, B.M., Hill, M.G., Záliš, S., Vlček, A., Jr., Gray, H.B. J.,
    Reduced and Superreduced Diplatinum Complexes,
    J. Am. Chem. Soc. 138, 5699−5705 (2016)
    (DOI:http://dx.doi.org/10.1021/jacs.6b02559)
  • A. Zanchet, L. Bañares, M. L. Senent and A. García-Vela,
    An ab initio study of the ground and excited electronic states of the methyl radical,
    Phys. Chem. Chem. Phys.,18, 33195-33203 (2016)
    (DOI:http://doi.org/10.1039/C6CP05960K)
  • Sonia Marggi Poullain, David V. Chicharro, Alexandre Zanchet, Marta G. González, Luis Rubio-Lago, María L. Senent, Alberto García-Vela and Luis Bañares,
    Imaging the photodissociation dynamics of the methyl radical from the 3s and 3pz Rydberg states,
    Phys. Chem. Chem. Phys.,18, 17054-17061 (2016)
    (DOI:http://doi.org/10.1039/C6CP01558A)
  • Vladlen V. Melnikov, Sergei N. Yurchenko, Jonathan Tennyson, and Per Jensen,
    Radiative cooling of H3O+ and its deuterated isotopologues,
    Phys. Chem. Chem. Phys., 18:26268–26274 (2016)
    (DOI:http://doi.org/10.1039/C6CP04661D)
  • Ala’a A. A. Azzam, Jonathan Tennyson, Sergei N. Yurchenko, and Olga V. Naumenko,
    Exomol molecular line lists – XVI. the rotation–vibration spectrum of hot H2S,
    Mon. Not. R. Astron. Soc., 460(4):4063–4074 (2016)
    (DOI:http://doi.org/10.1093/mnras/stw1133)
  • Andrey Yachmenev and Sergei N. Yurchenko,
    Detecting chirality in molecules by linearly polarized laser fields,
    Phys. Rev. Lett., 117:033001 (2016)
    (DOI:http://doi.org/10.1103/PhysRevLett.117.033001)
  • Sergei N. Yurchenko, Audra Blissett, Usama Asari, Marcus Vasilios, Christian Hill, and Jonathan Tennyson,
    ExoMol molecular line lists - XIII. the spectrum of CaO,
    Mon. Not. R. Astron. Soc., 456(4):4524–4532 (2016)
    (DOI:http://doi.org/10.1093/mnras/stv2858)
  • Michael Renzler, Matthias Daxner, Lorenz Kranabetter, Alexander Kaiser, Andreas W. Hauser, Wolfgang E. Ernst, Albrecht Lindinger, Robert Zillich, Paul Scheier, and Andrew M. Ellis,
    Dopant-induced solvation of alkalis in liquid helium nanodroplets,
    J. Chem. Phys. (Communication) 145, pp 181101 (2016)
    (DOI:https://doi.org/10.1063/1.4967405)
  • Franck Thibault, Piotr Wcislo, and Roman Ciurylo,
    A test of H2-He potential energy surfaces,
    Eur. Phys. J. D 70, 236 (2016)
    (DOI:https://doi.org/10.1140/epjd/e2016-70114-9/)
  • S. M. A. Cruz, J. M. C. Marques, and F. B. Pereira,
    Improved evolutionary algorithm for the global optimization of clusters with competing attractive and repulsive interactions,
    J. Chem. Phys. 145, 154109 (2016)
    (DOI:http://dx.doi.org/10.1063/1.4964780)
  • Andreas W. Hauser and María Pilar de Lara-Castells,
    Carbon Nanotubes Immmersed in Superfluid Helium: The Impact of Quantum Confinement on Wetting and Capillary Action,
    J. Phys. Chem. Lett., 7, pp 4929-4935 (2016)
    (DOI:https://doi.org/10.1021/acs.jpclett.6b02414)


  • Luis Guillermo Mendoza-Luna, Nagham M. K. Shiltagh, Mark J. Watkins, Nelly Bonifaci, Frédéric Aitken, and Klaus von Haeften,
    Excimers in the Lowest Rotational Quantum State in Liquid Helium,
    J. Phys. Chem. Lett., 7, pp 4666–4670 (2016)
    (DOI:https://doi.org/10.1021/acs.jpclett.6b02081)

  • Reda Boulmène, Muthuramalingam Prakash, and Majdi Hochlaf,
    Microscopic investigations of site and functional selectivity of triazole for CO2 capture and catalytic applications,
    Phys. Chem. Chem. Phys., 18, 29709-29720 (2016)
    (DOI:https://doi.org/10.1039/C6CP04650A)

  • S. Wójtewicz, P. Wcisło, D. Lisak, and R. Ciuryło,
    Dispersion corrections to the Gaussian profile describing the Doppler broadening of spectral lines,
    Phys. Rev. A 93, 042512 (2016)
    (DOI:https://doi.org/10.1103/PhysRevA.93.042512)
  • Alexander Kulesza, Steven Daly, Chang Min Choi, Anne-Laure Simon, Fabien Chirot, Luke MacAleese, Rodolphe Antoine, Philippe Dugourd,
    The structure of chromophore-grafted Amyloid-β12-28 dimers in the gas-phase: FRET-experiments guided modelling,
    Phys. Chem. Chem. Phys., 18, 9061 (2016)
    (DOI:http://dx.doi.org/10.1039/C6CP00263C)

  • Jörg Megow, Alexander Kulesza, Volkhard May,
    A mixed quantum-classical description of pheophorbide-a linear absorption spectra: quantum-corrections of the Qy - and Qy -absorption vibrational satellites,
    Chem. Phys. Lett., 643, 61-65 (2016)
    (DOI:http://dx.doi.org/10.1016/j.cplett.2015.11.016)
  • A. J. Kulesza, E. Titov, S. Daly, R. Wlodarcyk, J. Megow, P. Saalfrank, Ch. M. Choi, L. MacAleese, R. Antoine, P. Dugard,
    Excited States of Xanthene Analogues: Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory,
    ChemPhysChem 17, 1 (2016)
    (DOI:https://dx.doi.org/10.1002/cphc.201600650)

  • R. Rodrigez-Cantani, R. Pérez de Tudela, M. Bartolomei, M. I. Hernández, J. Campos-Martínez, T. Gonźalez-Lezana, P. Villarreal, J. Hernández-Rojas, and J. Bretón,
    Examination of the Feynman–Hibbs Approach in the Study of NeN-Coronene Clusters at Low Temperatures,
    J. Phys. Chem. A 120, 5370 (2016)
    (DOI:dx.doi.org/10.1021/acs.jpca.6b01926)

  • A. Valdés and R. Prosmiti,
    Quantum vibrational dynamics of the Ar2ICl cluster,
    Eur. Phys. J. D 70, 51 (2016)
    (DOI:dx.doi.org/10.1140/epjd/e2016-60702-0)

  • D.J. Arismendi-Arrieta, M. Riera, P. Bajaj, R. Prosmiti, and F. Paesani,
    i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. 1. Halide-Water Potential Energy Functions,
    J. Phys. Chem. B 120, 1822 (2016)
    (DOI:dx.doi.org/10.1021/acs.jpcb.5b09562)

  • A. A. Tamijani, A. Salam, and M. P. de Lara-Castells,
    Adsorption of Noble-Gas Atoms on the TiO2(110) Surface: An Ab Initio-Assisted Study with van der Waals-Corrected DFT,
    J. Phys. Chem. C 120, 18126 (2016)
    (DOI:http://dx.doi.org/10.1021/acs.jpcc.6b05949)

  • F. Plasser and L. González,
    Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps,
    J. Chem. Phys. 145, 021103 (2016)
    (DOI:http://dx.doi.org/10.1063/1.4958462)
  • J. Sarka, D. Lauvergnat, V. Brites, A. G. Császár, and C. Léonard,
    Rovibrational Energy Levels of the F-(H2O) and F-(D2O) Complexes,
    Phys. Chem. Chem. Phys. 18, 17678-17690 (2016)
    (DOI:http://dx.doi.org/10.1039/C6CP02874H)

  • A. Cygan, S. Wójtewicz, G. Kowzan, M. Zaborowski, P. Wcisło, J. Nawrocki, P. Krehlik, Ł. Śliwczyński, M. Lipiński, P. Masłowski, R. Ciuryło, and D. Lisak,
    Absolute molecular transition frequencies measured by three cavity-enhanced spectroscopy techniques,
    J. Chem. Phys. 144, 214202 (2016)
    (DOI:http://dx.doi.org/10.1063/1.4952651)
  • S. Grubisic,B. Chandramouli,V. Barone, G. Brancato,
    Chain length, temperature and solvent effects on the structural properties of alfa-aminoisobutyric acid homooligopeptides,
    Phys. Chem. Chem. Phys.(2016)
    (DOI:http://dx.doi.org/10.1039/C6CP01120A)
  • María Pilar de Lara-Castells, Ricardo Fernández-Perea, Fani Madzharova and Elena Voloshina,
    Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity,
    J. Chem. Phys. 144, 244707 (2016)
    (DOI:http://dx.doi.org/10.1063/1.4954772)
  • T. Furtenbacher, I. Szabó, A. G. Császár, P. F. Bernath, S. N. Yurchenko, and J. Tennyson,
    Experimental Energy Levels and the Related High-Temperature Partition Function of the 12C2 Molecule,
    Astrophys. J. Suppl. 224, 44 (2016)
    (DOI: http://dx.doi.org/10.3847/0067-0049/224/2/44 )
  • Y. Ajali, T. Trabelsi, O. Denis-Alpiraz, T. Stoecklin, A. G. Császár, M. Mogren Al-Mogren, J. S. Francisco, and M. Hochlaf,
    Vibrational Memory in Quantum Localized States,
    Phys. Rev. A, 93, 052514 (2016)
    (DOI:http://dx.doi.org/10.1103/PhysRevA.93.052514 )
  • M. Marazzi, S. Mai, D. Roca-Sanjuán, M. Delcey, R. Lindh, L. González, A. Monari,
    Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics,
    J. Phys. Chem. Lett. 7, 622-626, (2016)
    (DOI:http://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5b02792)
  • I. Tosi, M. Segado Centellas, E. Campioli, A. Iagatti, A. Lapini, C. Sissa, L. Baldini, C. Cappelli, M. Di Donato, F. Sansone, F. Santoro, F. Terenziani,
    Excitation dynamics in hetero-bichromophoric calixarene systems,
    Chem. Phys. Chem. (2016)
    (DOI:dx.doi.org/10.1002/cphc.201501065)
  • M. Olszowka, R. Russo, G. Mancini, C. Cappelli,
    A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution,
    Theor. Chem. Acc., 135, 27 (2016)
    (DOI:dx.doi.org/10.1007/s00214-015-1781-9)
  • Yueyue Zhao, Halima Mouhib, Guohua Li, Isabelle Kleiner, and Wolfgang Stahl,
    Conformational analysis of tert-butyl acetate using a combination of microwave spectroscopy and quantum chemical calculations,
    J. Mol. Spectrosc. 322, 38-42 (2016)
    (DOI:dx.doi.org/10.1016/j.jms.2016.03.009)
  • Uğur Bozkaya,
    A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications,
    J. Chem. Phys. 144, 144108 (2016)
    (DOI:dx.doi.org/10.1063/1.4945706)
  • Uğur Bozkaya and C. David Sherrill,
    Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation,
    J. Chem. Phys. 144, 174103 (2016)
    (DOI:dx.doi.org/10.1063/1.4948318)
  • G. Balerdi, J. Woodhouse, A. Zanchet, R. de Nalda, M.L. Senent, A. García-Vela, and L. Bañares,
    Femtosecond predissociation dynamics of the methyl radical from the 3pz Rydberg state,
    Phys. Chem. Chem. Phys. 18, 110-118 (2016)
    (DOI:dx.doi.org/10.1039/c5cp05710h)
  • A. García-Vela and N.E. Henriksen,
    Unravelling the role of quantum interference in the weak-field laser phase modulation control of photofragment distributions,
    Phys. Chem. Chem. Phys. 18, 4772-4779 (2016)
    (DOI:dx.doi.org/10.1039/c5cp06094j)
  • A. García-Vela,
    Weak-field laser phase modulation coherent control of asymptotic photofragment distributions,
    Phys. Chem. Chem. Phys. 18, 10346-10354 (2016)
    (DOI:dx.doi.org/10.1039/c6cp01267a)
  • A. García-Vela,
    Control of the fragment state distributions produced upon decay of an isolated resonance state
    J. Chem. Phys. (Communication) 144, 141102-1-4 (2016)
    (DOI:dx.doi.org/10.1063/1.4946003)
  • Panek, Pawel T. and Jacob, Christoph R.,
    Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides,
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 7, 7 (2016)
    DOI:10.1021/acs.jpclett.6b01451
  • Albert, Sieghard and Arn, Fabienne and Bolotova, Irina and Chen, Ziqiu and Fabri, Csaba and Grassi, Guido and Lerch, Philippe and Quack, Martin and Seyfang, Georg and Wokaun, Alexander and Zindel, Daniel,
    Synchrotron-Based Highest Resolution Terahertz Spectroscopy of the v24 Band System of 1,2-Dithiine (C4H4S2): A Candidate for Measuring the Parity Violating Energy Difference between Enantiomers of Chiral Molecules,
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 7, 7 (2016)
    DOI:10.1021/acs.jpclett.6b01674
  • Albert, S. and Bolotova, I. and Chen, Z. and Fabri, C. and Horny, L'. and Quack, M. and Seyfang, G. and Zindel, D.,
    High resolution GHz and THz (FTIR) spectroscopy and theory of parity violation and tunneling for 1,2-dithiine (C4H4S2) as a candidate for measuring the parity violating energy difference between enantiomers of chiral molecules,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18, 18 (2016)
    DOI:10.1039/c6cp01493c
  • Alessandrini, Silvia and Puzzarini, Cristina,
    Structural and Energetic Characterization of Prebiotic Molecules: The Case Study of Formamide and Its Dimer,
    JOURNAL OF PHYSICAL CHEMISTRY A 120, 120 (2016)
    DOI:10.1021/acs.jpca.6b01130
  • Gattuso, Hugo and Besancenot, Vanessa and Grandemange, Stephanie and Marazzi, Marco and Monari, Antonio,
    From non-covalent binding to irreversible DNA lesions: nile blue and nile red as photosensitizing agents,
    SCIENTIFIC REPORTS 6, 6 (2016)
    DOI:10.1038/srep28480
  • Diniz, Leonardo G. and Kirnosov, Nikita and Alijah, Alexander and Mohallem, Jose R. and Adamowicz, Ludwik,
    Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule,
    JOURNAL OF MOLECULAR SPECTROSCOPY 322, 322 (2016)
    DOI:10.1016/j.jms.2016.03.001
  • Albert, Sieghard and Chen, Ziqiu and Fabri, Csaba and Lerch, Philippe and Prentner, Robert and Quack, Martin,
    A combined Gigahertz and Terahertz (FTIR) spectroscopic investigation of meta-D-phenol: observation of tunnelling switching,
    MOLECULAR PHYSICS 114, 114 (2016)
    DOI:10.1080/00268976.2016.1226444

2015

  • S. Vranckx, J. Loreau, N. Vaeck, C. Meier, and M. Desouter-Lecomte,
    Photodissociation of the carbon monoxide dication in the 3Σ− manifold: Quantum control simulation towards the C2+ + O channel,
    J. Chem. Phys. 143, 164309 (2015)
    (DOI:dx.doi.org/10.1063/1.4934233)
  • Abdesslem Jedidi, Rui Li, Paolo Fornasiero, Luigi Cavallo, and Philippe Carbonniere,
    Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces,
    J. Phys. Chem. A, 119 (48), pp 11711–11718 (2015)
    (DOI:dx.doi.org/10.1021/acs.jpca.5b08495)
  • S. Karl-Mikael Svensson, Magnus Gustafsson, and Gunnar Nyman,
    Formation of the Hydroxyl Radical by Radiative Association,
    J. Phys. Chem. A, 119 (50), pp 12263–12269 (2015)
    (DOI:dx.doi.org/10.1021/acs.jpca.5b06300)
  • Khemiri, Noura; Messaoudi, Sabri; Abderrabba, Manef; Spighi, Gloria; Gaveau, Marc-Andre; Briant, Marc; Soep, Benoit; Mestdagh, Jean-Michel; Hochlaf, Majdi; Poisson, Lionel,
    Photoionization of Benzophenone in the Gas Phase: Theory and Experiment,
    J. Phys. Chem. A, 119 (23), pp 6148–6154 (2015)
    (DOI:dx.doi.org/10.1021/acs.jpca.5b02706)
  • A. Bellili, R. Linguerri, M. Hochlaf, and C. Puzzarini,
    Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related species,
    J. Chem. Phys. 143, 184314 (2015)
    (DOI:dx.doi.org/10.1063/1.4935493)
  • F. Richter, F. Thaunay, D. Lauvergnat, and P. Carbonnière,
    Anharmonic Vibrational Treatment Exclusively in Curvilinear Valence Coordinates: The Case of Formamide,
    J. Phys. Chem. A, 119 (48), pp 11719–11728 (2015)
    (DOI:dx.doi.org/10.1021/acs.jpca.5b08482)
  • T. Stoecklin, M. A. Gannouni, N. E. Jaidane, P. Halvick, and M. Hochlaf,
    Rotational Excitation of the OH+ Radical by Collision with H at Low Temperature,
    J. Phys. Chem. A, 119 (51), pp 12599–12606 (2015)
    (DOI:dx.doi.org/10.1021/acs.jpca.5b09607)
  • Majdi, Youssef; Hochlaf, Majdi; Pan, Yi; Lau, Kai-Chung; Poisson, Lionel; Garcia, Gustavo A.; Nahon, Laurent; Al-Mogren, Muneerah Mogren; Schwell, Martin,
    Theoretical and Experimental Photoelectron Spectroscopy Characterization of the Ground State of Thymine Cation,
    J. Phys. Chem. A, 119 (23), pp 5951–5958 (2015)
    (DOI:dx.doi.org/10.1021/jp510716c)
  • A. Bellili, M. Schwell, * Y. Bénilan, N. Fray, M.-C. Gazeau, M. Mogren Al-Mogren, J.-C. Guillemin, L. Poisson, M. Hochlaf,
    VUV photoionization and dissociative photoionization spectroscopy of the interstellar molecule aminoacetonitrile: Theory and experiment,
    J. Mol. Spec. 315, pp.196-205 (2015)
    (DOI:dx.doi.org/10.1016/j.jms.2015.05.008)
  • Cristina Puzzarini,
    Isomerism of Cyanomethanimine: Accurate Structural, Energetic, and Spectroscopic Characterization,
    J. Phys. Chem. A, 119 (47), pp 11614–11622 (2015)
    (DOI:dx.doi.org/10.1021/acs.jpca.5b09489)
  • T. Trabelsi, O. Yazidi, J. S. Francisco, R. Linguerri, and M. Hochlaf,
    Electronic structure of NSO− and SNO− anions: Stability, electron affinity, and spectroscopic properties,
    J. Chem. Phys., 143, 164301 (2015)
    (DOI:dx.doi.org/10.1063/1.4933115)
  • Sameh Nasri1, Yosra Ajili, Nejm-Eddine Jaidane, Yulia N. Kalugina, Philippe Halvick, Thierry Stoecklin, and Majdi Hochlaf,
    Potential energy surface of the CO2–N2 van der Waals complex,
    J Chem Phys., 142, 174301 (2015)
    (DOI: http://dx.doi.org/10.1063/1.4919396)
  • de Lara-Castells MP, Aguirre NF, Stoll H, Mitrushchenkov AO, Mateo D, Pi M,
    Communication: unraveling the (4)He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@(4)He300/TiO2(110),
    J Chem Phys., 142(13):131101 (2015)
    (DOI: http://dx.doi.org/10.1063/1.4916955)
  • Teresa Fornaro, Diletta Burini, Malgorzata Biczysko and Vincenzo Barone,
    Hydrogen-Bonding Effects on Infrared Spectra from Anharmonic Computations: Uracil–Water Complexes and Uracil Dimers,
    J. Phys. Chem. A, 119 (18) (2015)
    (DOI: http://dx.doi.org/10.1021/acs.jpca.5b01561)
  • Tarek Trabelsi, Roberto Linguerri, Saida Ben Yaghlane, Nejm-Eddine Jaidane, Muneerah Mogren Al-Mogren, Joseph S. Francisco, and Majdi Hochlaf,
    On the role of HNS and HSN as light-sensitive NO-donors for delivery in biological media,
    J. Chem. Phys. 143, 134301 (2015)
    (DOI: http://dx.doi.org/10.1063/1.4932084)
  • M. Hochlaf, C. Puzzarini and M.L. Senent,
    Towards the computations of accurate spectroscopic parameters and vibrational spectra for organic compounds,
    Molecular Physics, 113:13-14, 1661-1673 (2015)
    (DOI: http://dx.doi.org/10.1080/00268976.2014.1003986)
  • V. Timón, M.L. Senent and M. Hochlaf,
    Structural single and multiple molecular adsorption of CO2 and H2O in zeolitic imidazolate framework (ZIF) crystals,
    Microporous and Mesoporous Materials 218 33e41 (2015)
    (DOI: http://doi.org/10.1016/j.micromeso.2015.06.035)
  • M. Mogren Al Mogren, Y. Ajili, S. Almania, D. Ben Abdallah and M. Hochlaf,
    Collisional excitation of MgO by He,
    MNRAS 452, 1561–1566 (2015)
    (DOI: http://dx.doi.org/10.1093/mnras/stv1344)
  • K. Boussouf, R. Boulmene, M. Prakash, N. Komiha, M. Taleb,M. Mogren Al-Mogren and M. Hochlaf,
    Characterization of Znq+–imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree–Fock methods,
    Phys.Chem.Chem.Phys 17, 14417 (2015)
    (DOI: http://dx.doi.org/10.1039/C4CP06108J)
  • K. Boussouf, T. Khairat, M. Prakash, N. Komiha, G. Chambaud and M. Hochlaf,
    Structure, Spectroscopy, and Bonding within the Znq+−Imidazolen (q = 0, 1, 2; n = 1−4) Clusters and Implications for Zeolitic Imidazolate Frameworks and Zn−Enzymes,
    J. Phys. Chem. A 119, 11928−11940 (2015)
    (DOI: http://dx.doi.org/10.1021/acs.jpca.5b09500)
  • S. Dalbouha, M. Prakash, V. Timón, N. Komiha, M. Hochlaf and M. L. Senent,
    Explicitly correlated interaction potential energy profile of imidazole + CO2 complex,
    Theor. Chem. Acc. 134,63 (2015)
    (DOI: http://dx.doi.org/10.1007/s00214-015-1657-z)
  • K. Mahjoubi, D. M. Benoit N.-E. Jaidane, M. Mogren Al-Mogren and M. Hochlaf,
    Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices,
    Phys.Chem.Chem.Phys., 17, 17159 (2015)
    (DOI: http://dx.doi.org/10.1039/C5CP01672J)
  • P. Wcisło, P. Morzyński, M. Bober, A. Cygan, D. Lisak, R. Ciuryło and M. Zawada,
    Experimental constraint on dark matter detection with optical atomic clocks,
    Nature Astronomy 1, 0009 (2016)
    (DOI: http://dx.doi.org/10.1038/s41550-016-0009)
  • Vladlen V. Melnikov and Sergei N. Yurchenko,
    Roto-translational states of the interstitial molecular hydrogen in silicon: A theoretical study,
    J. Chem. Phys., 143(16) (2015)
    (DOI: http://dx.doi.org/10.1063/1.4934368)
  • Hana Kvapilová, Antonín VlčekJr, Vincenzo Barone, Malgorzata Biczysko, and Stanislav Záliš,
    Anharmonicity Effects in IR Spectra of [Re(X)(CO)3(α-diimine)] (α-diimine = 2,2′-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States,
    J. Phys. Chem. A, 119 (40), pp 10137–10146 (2015)
    (DOI:http://dx.doi.org/10.1021/acs.jpca.5b07585)
  • Steven Daly, Alexander Kulesza , Geoffrey Knight, Luke MacAleese, Rodolphe Antoine, Philippe Dugourd,
    Visible and ultraviolet spectroscopy of gas phase Rhodamine 575 cations,
    J. Phys. Chem. A 119, 5634-5641 (2015)
    (DOI: http://dx.doi.org/10.1021/acs.jpca.5b03187)
  • M. I. Hernández, M. Bartolomei, and J. Campos-Martínez,,
    Transmission of Helium Isotopes through Graphdiyne Pores: Tunneling versus Zero Point Energy Energy Effects,
    J. Phys. Chem. A 119, 10749 (2015)
    (DOI:dx.doi.org/10.1021/acs.jpca.5b08485)
  • A. Valdés and R. Prosmiti,
    Vibrational Calculations of Higher-Order Weakly Bound Complexes: The He3,4-I2 Cases,
    J. Phys. Chem. A 119, 12736 (2015)
    (DOI:dx.doi.org/10.1021/acs.jpca.5b10398)

  • L. N. Vidal, F. Egidi, V. Barone, C. Cappelli,
    Origin Invariance in Vibrational Resonance Raman Optical Activity,
    J. Chem. Phys., 142, 174101 (2015)
    (DOI:dx.doi.org/10.1063/1.4918935)
  • P. Villarreal, R. Rodríguez-Cantano, T. González-Lezana, R. Prosmiti, G. Delgado-Barrio, and F. A. Gianturco,
    Quantum Features of Anionic Species He*- and He2*- in Small HeN Clusters,
    J. Phys. Chem. A 119, 11574 (2015)
    (DOI:dx.doi.org/10.1021/acs.jpca.5b08470)

  • A. García-Vela and N.E. Henriksen,
    Coherent Control of Photofragment Distributions Using Laser Phase Modulation in the Weak-Field Limit,
    J. Phys. Chem. Lett. 6, 824-829 (2015)
    (DOI:dx.doi.org/10.1021/acs.jpclett.5b00129 )
  • W. Arbelo-González, L. Bonnet, and A. García-Vela,
    Semiclassical Wigner Theory of Photodissociation in Three Dimensions: Shedding Light on Its Basis,
    J. Chem. Phys. 142, 134111-1-14 (2015)
    (DOI:dx.doi.org/10.1063/1.4916646 )
  • A. García-Vela,
    Quantum interference control of an isolated resonance lifetime in the weak-field limit,
    Phys. Chem. Chem. Phys. 17, 29072-290782 (2015)
    (DOI:dx.doi.org/10.1039/c5cp04592d )
  • Attila G. Császár, Gilberte Chambaud, Roberto Linguerri, and Majdi Hochlaf,
    Des outils en développement pour explorer la matière,
    L'Act. Chim. , 2016, 404, 22-28
    PDF
  • K. Tőkési, D. Varga,
    Energy distribution of elastically scattered electrons from double layer samples,
    Nuclear Instruments and Methods in Physics Research B 369 (2016) 109–121
    (DOI:j.nimb.2015.10.065 )
  • Patrick Meier, Dominik Oschetzki, Florian Pfeiffer, and Guntram Rauhut,
    Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches,
    The Journal of Chemical Physics 143, 244111 (2015)
    (DOI:10.1063/1.4938280 )
  • A. Trabattoni, M. Klinker, J. González-Vázquez, C. Liu, G. Sansone, R. Linguerri, M. Hochlaf, J. Klei, M. J. J. Vrakking, F. Martín, M. Nisoli, and F. Calegari,
    Mapping the dissociative ionization dynamics of molecular nitrogen with attosecond time resolution,
    PHYSICAL REVIEW X 5, 041053 (2015)
    (DOI:http://dx.doi.org/10.1103/physrevx.5.041053)

  • María Pilar de Lara-Castells, Massimiliano Bartolomei, Alexander O. Mitrushchenkov, and Hermann Stoll,
    Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces,
    J. Chem. Phys. 143 (2015) 194701
    (DOI:http://scitation.aip.org/content/aip/journal/jcp/143/19/10.1063/1.4935511)
  • María Pilar de Lara-Castells and Alexander O. Mitrushchenkov,
    Nuclear Bound States of Molecular Hydrogen Physisorbed on Graphene: An Effective Two-Dimensional Model,
    J. Phys. Chem. A 119 (2015) 11022-11032
    (DOI:http://pubs.acs.org/doi/10.1021/acs.jpca.5b09208)

  • T. Trabelsi, Y. Ajili, S. Ben Yaghlane, N.-E. Jaidane, M. Mogren Al-Mogren, J. S. Francisco and M. Hochlaf,
    Characterization and reactivity of the weakly bound complexes of the [H, N, S]- anionic system with astrophysical and biological implications,
    J. Chem. Phys. 143, 034303 (2015)
    (DOI:http://dx.doi.org/10.1063/1.4926941)
  • Romain Grenier; Quy-Dong To; María Pilar de Lara-Castells; and Céline Léonard,
    Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar–Au Potentials for Molecular Dynamics Simulations,
    J. Phys. Chem. A, 2015, 119 (26), pp 6897-6908
    (DOI:http://dx.doi.org/10.1021/acs.jpca.5b03769)
  • Pilar de Lara-Castells, Maria; Mitrushchenkov O., Alexander; Stoll, Hermann,
    Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene,
    JOURNAL OF CHEMICAL PHYSICS Volume: 143 Issue: 10 Article Number: 102804 Published: MAY 5 2015.
    (DOI:http://dx.doi.org/10.1063/1.4919397)


  • Pilar de Lara-Castells, Maria; Aguirre, Nestor F.; Stoll, Hermann; et al.,
    Unraveling the He-4 droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@He-4(300)/TiO2(110),
    JOURNAL OF CHEMICAL PHYSICS Volume: 142 Issue: 13 Article Number: 131101 Published: APR 7 2015.
    (DOI:http://dx.doi.org/10.1063/1.4916955)
  • Hochlaf, Majdi; Pan, Yi; Lau, Kai-Chung; et al.,
    Vibrationally Resolved Photoelectron Spectroscopy of Electronic Excited States of DNA Bases: Application to the A State of Thymine Cation,
    JOURNAL OF PHYSICAL CHEMISTRY A Volume: 119 Issue: 7 Pages: 1146-1153 Published: FEB 19 2015
    (DOI:http://dx.doi.org/10.1021/acs.jpca.5b00466)
  • Lu, Zhou; Chang, Yih Chung; Benitez, Yanice; et al.,
    State-to-state vacuum ultraviolet photodissociation study of CO2 on the formation of state-correlated CO(X-1 Sigma(+); v) with O(D-1) and O(S-1) photoproducts at 11.95-12.22 eV,
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 17 Issue: 17 Pages: 11752-11762 Published: 2015
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  • Carvajal, Miguel and Lemus, Renato,
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