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,
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