NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase (English)
- New search for: Gardner, James
- New search for: Douglas-Gallardo, Oscar A.
- New search for: Stark, Wojciech G.
- New search for: Westermayr, Julia
- New search for: Janke, Svenja M.
- New search for: Habershon, Scott
- New search for: Maurer, Reinhard J.
- New search for: Gardner, James
- New search for: Douglas-Gallardo, Oscar A.
- New search for: Stark, Wojciech G.
- New search for: Westermayr, Julia
- New search for: Janke, Svenja M.
- New search for: Habershon, Scott
- New search for: Maurer, Reinhard J.
In:
The Journal of Chemical Physics
;
156
, 17
;
17
;
2022
- Article (Journal) / Electronic Resource
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Title:NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase
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Additional title:Gardner et al.
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Contributors:Gardner, James ( author ) / Douglas-Gallardo, Oscar A. ( author ) / Stark, Wojciech G. ( author ) / Westermayr, Julia ( author ) / Janke, Svenja M. ( author ) / Habershon, Scott ( author ) / Maurer, Reinhard J. ( author )
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Published in:The Journal of Chemical Physics ; 156, 17 ; 17
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2022-05-07
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Size:17 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 156, Issue 17
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.
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An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function modelsHapka, Michał / Pernal, Katarzyna / Jensen, Hans Jørgen Aa. et al. | 2022
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Effects of local order parameter dependent transport coefficient in diblock copolymers under applied electric fieldsZhang, Shuaifang / Kumar, Rajeev et al. | 2022
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Nonadiabatic instanton rate theory beyond the golden-rule limitTrenins, George / Richardson, Jeremy O. et al. | 2022
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Complex analysis of divergent perturbation theory at finite temperatureSun, Yi / Burton, Hugh G. A. et al. | 2022
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Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI)Schröder, Benjamin / Rauhut, Guntram et al. | 2022
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Resonance conditions, detection quality, and single-molecule sensitivity in fluorescence-encoded infrared vibrational spectroscopyWhaley-Mayda, Lukas / Guha, Abhirup / Tokmakoff, Andrei et al. | 2022
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Independent trajectory mixed quantum-classical approaches based on the exact factorizationHa, Jong-Kwon / Min, Seung Kyu et al. | 2022
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Dimerization dynamics of carboxylic acids in helium nanodropletsEllis, Andrew M. / Davies, Julia A. / Yurtsever, Ersin / Calvo, Florent et al. | 2022
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DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embeddingPederson, John P. / McDaniel, Jesse G. et al. | 2022
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From atom-precise nanoclusters to superatom materialsAikens, Christine M. / Jin, Rongchao / Roy, Xavier / Tsukuda, Tatsuya et al. | 2022
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Electron transfer and spin–orbit coupling: Can nuclear motion lead to spin selective rates?Chandran, Suraj S. / Wu, Yanze / Teh, Hung-Hsuan / Waldeck, David H. / Subotnik, Joseph E. et al. | 2022
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Erratum: “Determining the enantioselectivity of asymmetric hydrogenation through parahydrogen-induced hyperpolarization” [J. Chem. Phys. 155, 161101 (2021)]Jiang, Wenlong / Peng, Qiwei / Sun, Huijun / Zhang, Qi / Huang, Chengda / Cao, Shuohui / Wang, Xinchang / Chen, Zhong et al. | 2022
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Computation of flexoelectric coefficients of a MoS2 monolayer with a model of self-consistently distributed effective charges and dipolesYang, Yida / Hirsinger, Laurent / Devel, Michel et al. | 2022
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Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cellsGreenstein, Brianna L. / Hiener, Danielle C. / Hutchison, Geoffrey R. et al. | 2022
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Electronic transport properties of a single biphenyl molecule anchored on Au(111)with sulfur, selenium, and tellurium atomsBerdiyorov, G. R. / Hamoudi, H. et al. | 2022
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Modeling magnesium surfaces and their dissolution in an aqueous environment using an implicit solvent modelAziz, Alex / Carrasco, Javier et al. | 2022
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Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte CarloMahajan, Ankit / Lee, Joonho / Sharma, Sandeep et al. | 2022
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Basis-set correction for coupled-cluster estimation of dipole momentsTraore, Diata / Toulouse, Julien / Giner, Emmanuel et al. | 2022
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Low-frequency anharmonic couplings in bromoform revealed from 2D Raman-THz spectroscopy: From the liquid to the crystalline phaseMousavi, Seyyed Jabbar / Berger, Arian / Hamm, Peter / Shalit, Andrey et al. | 2022
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Resonantly enhanced polariton wave mixing and parametric instability in a Floquet mediumSugiura, Sho / Demler, Eugene A. / Lukin, Mikhail / Podolsky, Daniel et al. | 2022
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Electronic energies from coupled fermionic “Zombie” states' imaginary time evolutionBramley, Oliver A. / Hele, Timothy J. H. / Shalashilin, Dmitrii V. et al. | 2022
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Observation of a four-spin solid effectTan, Kong Ooi / Griffin, Robert G. et al. | 2022
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Molecular rotors to probe the local viscosity of a polymer glassMirzahossein, Elham / Grzelka, Marion / Pan, Zhongcheng / Demirkurt, Begüm / Habibi, Mehdi / Brouwer, Albert M. / Bonn, Daniel et al. | 2022
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Does the composition in PtGe clusters play any role in fighting CO poisoning?Ugartemendia, Andoni / Mercero, Jose M. / de Cózar, Abel / Jimenez-Izal, Elisa et al. | 2022
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Imaginary-time hierarchical equations of motion for thermodynamic variablesZhang, Jiaji / Tanimura, Yoshitaka et al. | 2022
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Intramolecular hydrogen bonding analysisHarville, Taylor / Gordon, Mark S. et al. | 2022
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Conformation-related excited-state charge transfer/separation of donor-π-acceptor chromophoresKong, Jie / Zhang, Wei / Zhang, Xiaomin / Liu, Bo / Li, Yang / Xia, Andong et al. | 2022
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Managing photoinduced electron transfer in AgInS2–CdS heterostructuresKipkorir, Anthony / Kamat, Prashant V. et al. | 2022
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Effects of electronic correlation on the high harmonic generation in helium: A time-dependent configuration interaction singles vs time-dependent full configuration interaction studyWoźniak, Aleksander P. / Przybytek, Michał / Lewenstein, Maciej / Moszyński, Robert et al. | 2022
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NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phaseGardner, James / Douglas-Gallardo, Oscar A. / Stark, Wojciech G. / Westermayr, Julia / Janke, Svenja M. / Habershon, Scott / Maurer, Reinhard J. et al. | 2022
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Reorganization free energy of copper proteins in solution, in vacuum, and on metal surfacesKontkanen, Outi Vilhelmiina / Biriukov, Denys / Futera, Zdenek et al. | 2022
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Strong increase of correlations in liquid glycerol observed by nonlinear dielectric techniquesThoms, Erik / Matyushov, Dmitry V. / Richert, Ranko et al. | 2022
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Reformulation of thermally assisted-occupation density functional theory in the Kohn–Sham frameworkYeh, Shu-Hao / Yang, Weitao / Hsu, Chao-Ping et al. | 2022
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Electronic and mechanical anharmonicities in the vibrational spectra of the H-bonded, cryogenically cooled X− · HOCl (X=Cl, Br, I) complexes: Characterization of the strong anionic H-bond to an acidic OH groupStropoli, Santino J. / Khuu, Thien / Boyer, Mark A. / Karimova, Natalia V. / Gavin-Hanner, Coire F. / Mitra, Sayoni / Lachowicz, Anton L. / Yang, Nan / Gerber, R. Benny / McCoy, Anne B. et al. | 2022
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Erratum: “Phase behavior of binary hard-sphere mixtures: Free volume theory including reservoir hard-core interactions” [J. Chem. Phys. 154, 074902 (2021)]Opdam, J. / Schelling, M. P. M. / Tuinier, R. et al. | 2022
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Thermodynamics of electrolyte solutions near charged surfaces: Constant surface charge vs constant surface potentialBruch, Dorian / Balzer, Christopher / Wang, Zhen-Gang et al. | 2022
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Publisher’s Note: “The dimensional evolution of structure and dynamics in hard sphere liquids” [J. Chem. Phys. 156, 134502 (2022)]Charbonneau, Patrick / Hu, Yi / Kundu, Joyjit / Morse, Peter K. et al. | 2022
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Nucleic acid folding simulations using a physics-based atomistic free energy modelMak, Chi H. et al. | 2022
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Resonant defect recombination-localized surface plasmon energy transfer and exciton dominated fluorescence in ZnO–Au–ZnO multi-interfaced heteronanocrystalsXi, Xiaonan / Li, Yuanyuan / Liang, Tianyuan / Wu, Huaxin / Miao, Ruonan / Gu, Chao / Fan, Jiyang et al. | 2022