Reduced rovibrational coupling Cartesian dynamics for semiclassical calculations: Application to the spectrum of the Zundel cation (English)
- New search for: Bertaina, G.
- New search for: Di Liberto, G.
- New search for: Ceotto, M.
- New search for: Bertaina, G.
- New search for: Di Liberto, G.
- New search for: Ceotto, M.
In:
The Journal of Chemical Physics
;
151
, 11
;
16
;
2019
- Article (Journal) / Electronic Resource
-
Title:Reduced rovibrational coupling Cartesian dynamics for semiclassical calculations: Application to the spectrum of the Zundel cation
-
Additional title:Bertaina, Di Liberto, and Ceotto
-
Contributors:
-
Published in:The Journal of Chemical Physics ; 151, 11 ; 16
-
Publisher:
- New search for: AIP Publishing LLC
-
Publication date:2019-09-21
-
Size:16 pages
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Keywords:
-
Source:
Table of contents – Volume 151, Issue 11
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
-
Monitoring of singlet fission via two-dimensional photon-echo and transient-absorption spectroscopy: Simulations by multiple Davydov trial statesSun, Kewei / Huang, Zhongkai / Gelin, Maxim F. / Chen, Lipeng / Zhao, Yang et al. | 2019
-
Laminar flow in microfluidics investigated by spatially-resolved soft X-ray absorption and infrared spectroscopyNagasaka, Masanari / Yuzawa, Hayato / Takada, Noriko / Aoyama, Masaki / Rühl, Eckart / Kosugi, Nobuhiro et al. | 2019
-
Nonequilibrium phase transition in constrained adsorptionSellitto, Mauro et al. | 2019
-
Ultrafast carrier and phonon dynamics in few-layer 2H–MoTe2Chi, Zhen / Chen, Hailong / Zhao, Qing / Weng, Yu-Xiang et al. | 2019
-
Theoretical limits of multiple exciton generation and singlet fission tandem devices for solar water splittingMartinez, Marissa S. / Nozik, Arthur J. / Beard, Matthew C. et al. | 2019
-
Does electronic coherence enhance anticorrelated pigment vibrations under realistic conditions?Duan, Hong-Guang / Thorwart, Michael / Miller, R. J. Dwayne et al. | 2019
-
Drift-diffusion (DrDiff) framework determines kinetics and thermodynamics of two-state folding trajectory and tunes diffusion modelsFreitas, Frederico Campos / Lima, Angelica Nakagawa / Contessoto, Vinícius de Godoi / Whitford, Paul C. / Oliveira, Ronaldo Junio de et al. | 2019
-
Local viscoelasticity at resin-metal interface analyzed with spatial-decomposition formula for relaxation modulusMori, Hodaka / Matubayasi, Nobuyuki et al. | 2019
-
Reduced rovibrational coupling Cartesian dynamics for semiclassical calculations: Application to the spectrum of the Zundel cationBertaina, G. / Di Liberto, G. / Ceotto, M. et al. | 2019
-
Solvation effect on binding modes of model lignin dimer compounds on MWW 2D-zeoliteJain, Varsha / Wilson, Woodrow N. / Rai, Neeraj et al. | 2019
-
Resolving the ultrafast intersystem crossing in a bimetallic platinum complexValentine, Andrew J. S. / Radler, Joseph J. / Mills, Alexis / Kim, Pyosang / Castellano, Felix N. / Chen, Lin X. / Li, Xiaosong et al. | 2019
-
Continuity equations for electron charge densities and current densities induced in molecules by electric and magnetic fieldsLazzeretti, Paolo et al. | 2019
-
Magnetostriction in magnetic gels and elastomers as a function of the internal structure and particle distributionFischer, Lukas / Menzel, Andreas M. et al. | 2019
-
Can clathrates heterogeneously nucleate ice?Factorovich, Matías H. / Naullage, Pavithra M. / Molinero, Valeria et al. | 2019
-
Solvated electron formation from the conduction band of liquid methanol: Transformation from a shallow to deep trap stateHara, Ayano / Yamamoto, Yo-ichi / Suzuki, Toshinori et al. | 2019
-
Dielectric response of electric-field distortions of the twist-bend nematic phase for LC dimersMerkel, K. / Welch, C. / Ahmed, Z. / Piecek, W. / Mehl, G. H. et al. | 2019
-
Intermolecular interaction energies from fourth order many-body perturbation theory. Impact of individual electron correlation contributionsHeßelmann, Andreas et al. | 2019
-
Analytic first-order derivatives of partially contracted n-electron valence state second-order perturbation theory (PC-NEVPT2)Nishimoto, Yoshio et al. | 2019
-
Water wettability of graphene and graphite, optimization of solid-liquid interaction force fields, and insights from mean-field modelingRamos-Alvarado, Bladimir et al. | 2019
-
Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supportsEllaby, Tom / Briquet, Ludovic / Sarwar, Misbah / Thompsett, David / Skylaris, Chris-Kriton et al. | 2019
-
Ab initio simulations of complementary K-edges and solvatization effects for detection of proton transfer in aqueous 2-thiopyridoneNorell, J. / Eckert, S. / Van Kuiken, B. E. / Föhlisch, A. / Odelius, M. et al. | 2019
-
Fast electron paramagnetic resonance magic angle spinning simulations using analytical powder averaging techniquesSaliba, Edward P. / Barnes, Alexander B. et al. | 2019
-
Dissipative particle dynamics with reactions: Application to RDX decompositionLísal, Martin / Larentzos, James P. / Sellers, Michael S. / Schweigert, Igor V. / Brennan, John K. et al. | 2019
-
Water hydrogen-bonding structure and dynamics near lipid multibilayer surface: Molecular dynamics simulation study with direct experimental comparisonLee, Euihyun / Kundu, Achintya / Jeon, Jonggu / Cho, Minhaeng et al. | 2019
-
Chemical Physics of Active MatterDauchot, Olivier / Löwen, Hartmut et al. | 2019
-
Neural-network potential energy surface with small database and high precision: A benchmark of the H + H2 systemSong, Qingfei / Zhang, Qiuyu / Meng, Qingyong et al. | 2019
-
Ultraslow radiative cooling of (n = 3–5)Bull, James N. / Scholz, Michael S. / Carrascosa, Eduardo / Kristiansson, Moa K. / Eklund, Gustav / Punnakayathil, Najeeb / de Ruette, Nathalie / Zettergren, Henning / Schmidt, Henning T. / Cederquist, Henrik et al. | 2019
-
X-ray linear and non-linear spectroscopy of the ESCA moleculeNenov, Artur / Segatta, Francesco / Bruner, Adam / Mukamel, Shaul / Garavelli, Marco et al. | 2019
-
Charge separated states of endohedral fullerene Li@C20Yang, Yi-Fan / Gromov, Evgeniy V. / Cederbaum, Lorenz S. et al. | 2019
-
Sampling the thermal Wigner density via a generalized Langevin dynamicsPlé, Thomas / Huppert, Simon / Finocchi, Fabio / Depondt, Philippe / Bonella, Sara et al. | 2019
-
Energy window stochastic density functional theoryChen, Ming / Baer, Roi / Neuhauser, Daniel / Rabani, Eran et al. | 2019
-
Dependence of a cooling rate on structural and vibrational properties of amorphous silicon: A neural network potential-based molecular dynamics studyLi, Wenwen / Ando, Yasunobu et al. | 2019
-
Time resolved mechanism of the isotope selectivity in the ultrafast light induced dissociation in N2Komarova, Ksenia G. / Remacle, Francoise / Levine, R. D. et al. | 2019
-
On the calculation of quantum mechanical electron transfer ratesLawrence, Joseph E. / Fletcher, Theo / Lindoy, Lachlan P. / Manolopoulos, David E. et al. | 2019
-
Lattice Boltzmann electrokinetics simulation of nanocapacitorsAsta, Adelchi J. / Palaia, Ivan / Trizac, Emmanuel / Levesque, Maximilien / Rotenberg, Benjamin et al. | 2019
-
Triple ionization of HCl via states with a 2p core holeEland, J. H. D. / Feifel, R. et al. | 2019
-
Extension distribution for DNA confined in a nanochannel near the Odijk regimeChuang, Hui-Min / Reifenberger, Jeffrey G. / Bhandari, Aditya Bikram / Dorfman, Kevin D. et al. | 2019
-
Modulation of LSPR spectra and enhanced RI-sensitivity through symmetry breaking in hollow gold nanoprismDey, Jyotirban / Hazra, Bidhan / Chandra, Manabendra et al. | 2019
-
Interfacial aggregation of Janus rods in binary polymer blends and their effect on phase separationPaiva, F. / Boromand, A. / Maia, J. / Secchi, A. / Calado, V. / Khani, S. et al. | 2019
-
Photochemistry of HOSO radical in the gas phaseTrabelsi, Tarek / Anglada, Josep M. / Ruiz-López, Manuel F. / Francisco, Joseph S. et al. | 2019
-
Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculationsFujita, Takatoshi / Noguchi, Yoshifumi / Hoshi, Takeo et al. | 2019
-
Orientation-specific switching of inelastic electron tunneling in an oxygen–pyridine complex adsorbed onto an Ag(110) surfaceJang, Sanghoon / Shin, Taeho / Abbas, Hafiz Ghulam / Hahn, Jae R. / Kang, Hong Seok et al. | 2019
-
Experimental validation of interpolation method for pair correlations in model crystalsYakovlev, Egor V. / Chaudhuri, Manis / Kryuchkov, Nikita P. / Ovcharov, Pavel V. / Sapelkin, Andrei V. / Yurchenko, Stanislav O. et al. | 2019
-
Apparent repulsion between equally and oppositely charged spherical polyelectrolytes in symmetrical salt solutionsLin, Cheng / Zhang, Xi / Qiang, Xiaowei / Zhang, Jin-Si / Tan, Zhi-Jie et al. | 2019
-
Resolution-of-the-identity approximation for complex-scaled basis functionsHernández Vera, Mario / Jagau, Thomas-C. et al. | 2019
-
Theory of statistics of ties, loops, and tails in semicrystalline polymersAdhikari, Sabin / Muthukumar, Murugappan et al. | 2019
-
Stochastic perturbation theory in a limited configuration spaceLadóczki, Bence / Ten-no, Seiichiro L. et al. | 2019
-
On the role of intermolecular vibrational motions for ice polymorphs I: Volumetric properties of crystalline and amorphous icesTanaka, Hideki / Yagasaki, Takuma / Matsumoto, Masakazu et al. | 2019
-
Autoionization dynamics of (2P1/2)ns/d states in krypton probed by noncollinear wave mixing with attosecond extreme ultraviolet and few-cycle near infrared pulsesFidler, Ashley P. / Marroux, Hugo J. B. / Warrick, Erika R. / Bloch, Etienne / Cao, Wei / Leone, Stephen R. / Neumark, Daniel M. et al. | 2019
-
Including implicit solvation in the bond capacity polarization modelPoier, Pier Paolo / Jensen, Frank et al. | 2019