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)
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)
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)
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)
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)
Miguel Carvajal and Renato Lemus,
Toward a Global Analysis Method Based on Anharmonic Ladder Operators: Application to Hydrogen Sulfide (H232S),
J. Phys. Chem. A, 119 (51), pp 12823–12838 (2015)
(DOI:dx.doi.org/10.1021/acs.jpca.5b09232)
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 )
Miguel Carvajal and Renato Lemus, Toward a Global Analysis Method Based on Anharmonic Ladder Operators: Application to Hydrogen Sulfide (H232S), J. Phys. Chem. A, 2015, 119 (51), 12823–12838
(DOI:10.1063/1.4938280 )
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:https://journals.aps.org/prx/accepted/fa079Ke4Ra11a00ca1ed2c386145372bf2d9e06941)
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
(DOI:http://dx.doi.org/10.1039/C5CP01321F)
