Zobrazeno 1 - 10 of 276 pro vyhledávání: '"Hans-Dieter Meyer"'
1
Akademický článek
The coupling of the hydrated proton to its first solvation shell
Autor: Markus Schröder, Fabien Gatti, David Lauvergnat, Hans-Dieter Meyer, Oriol Vendrell
Publikováno v: Nature Communications, Vol 13, Iss 1, Pp 1-9 (2022)
The Zundel [H(H2O)2]+ and Eigen [H(H2O)4]+ cations exhibit radicallly different infrared spectra and are the limiting dynamical structures involved in proton mobility in liquid water. Here, the authors find through quantum dynamics simulations that t
Externí odkaz: https://doaj.org/article/3a621d4beab04e73afdfaaee968fc43f
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2
Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics
Autor: Shanyu Han, Markus Schröder, Fabien Gatti, Hans-Dieter Meyer, David Lauvergnat, David R. Yarkony, Hua Guo
Publikováno v: Journal of chemical theory and computation. 18(8)
Conventional quantum mechanical characterization of photodissociation dynamics is restricted by steep scaling laws with respect to the dimensionality of the system. In this work, we examine the applicability of the multi-configurational time-dependen
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8f01ef6c83b2da02c428d89acc73a68
https://pubmed.ncbi.nlm.nih.gov/35839299
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3
Fully quantal treatment of nonadiabatic molecular photodynamics: General considerations and application to the benzene cation
Autor: Hans-Dieter Meyer, Simona Scheit, Horst Köppel, Sugata Goswami
Publikováno v: Computational and Theoretical Chemistry. 1150:71-84
The merits and drawbacks of a mixed quantum-classical description of nuclear motion on coupled potential energy surfaces are discussed and compared with a fully quantal treatment. For the latter a particular approach is highlighted in which an effici
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9892dc577e1cdec22a9fd0cd12a449a9
https://doi.org/10.1016/j.comptc.2019.01.011
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4
Localization dynamics in a centrally coupled system
Autor: Sebastian Wenderoth, Michael Kolodrubetz, Hans-Dieter Meyer, Rajagopala Reddy Seelam, Michael Thoss, Nathan Ng, Eran Rabani
Publikováno v: Physical Review B, vol 103, iss 13
Author(s): Ng, N; Wenderoth, S; Seelam, RR; Rabani, E; Meyer, HD; Thoss, M; Kolodrubetz, M | Abstract: In systems in which interactions couple a central degree of freedom and a bath, one would expect signatures of the bath's phase to be reflected in
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f3c949dede26cd7cb909cbd5e85c637
https://escholarship.org/uc/item/6m64c2tw
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5
Importance of Appropriately Regularizing the ML-MCTDH Equations of Motion
Autor: Hans-Dieter Meyer, Haobin Wang
Publikováno v: The journal of physical chemistry. A. 125(15)
The multiconfiguration time-dependent Hartree (MCTDH) method and its generalization, the multilayer MCTDH (ML-MCTDH), result in equations of motion (EOMs) that are singular when there are virtual orbitals-the unoccupied single-particle functions-in t
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::746e938cbb80a4007ff27a1f7fc87589
https://pubmed.ncbi.nlm.nih.gov/33620228
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7
Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions
Autor: Hans-Dieter Meyer, David Mendive-Tapia
Publikováno v: The Journal of chemical physics. 153(23)
The multi-configuration time-dependent Hartree method is a general algorithm to solve the time-dependent Schrodinger equation, in which the wavefunction is expanded in a direct product of self-adapting time-dependent Single-Particle Functions (SPFs)
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99edc4f024d9bb1c636aef3b3775fb37
https://pubmed.ncbi.nlm.nih.gov/33353345
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8
Theoretical investigation of the H + HD → D + H
Autor: Duncan, Bossion, Steve, Ndengué, Hans-Dieter, Meyer, Fabien, Gatti, Yohann, Scribano
Publikováno v: The Journal of chemical physics. 153(8)
We report a large set of state-to-state rate constants for the H + HD reactive collision, using Quasi-Classical Trajectory (QCT) simulations on the accurate H
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::d543f6be3a96ce8952742591c4dadda4
https://pubmed.ncbi.nlm.nih.gov/32872883
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9
Akademický článek
Lattice effects of surface cell: Multilayer multiconfiguration time-dependent Hartree study on surface scattering of CO/Cu(100).
Autor: Qingyong Meng, Hans-Dieter Meyer
Publikováno v: Journal of Chemical Physics; 2017, Vol. 146 Issue 18, p1-9, 9p, 1 Diagram, 4 Charts, 3 Graphs
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10
Multidimensional Quantum Mechanical Modeling of Electron Transfer and Electronic Coherence in Plant Cryptochromes: The Role of Initial Bath Conditions
Autor: Thiago Firmino, Hans-Dieter Meyer, Etienne Mangaud, Michèle Desouter-Lecomte, Fabien Gatti, David Mendive-Tapia, Aurélien de la Lande
Publikováno v: Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2017, 122 (1), pp.126-136. ⟨10.1021/acs.jpcb.7b10412⟩
International audience; A multidimensional quantum mechanical protocol is used to describe the photoinduced electron transfer and electronic coherence in plant cryptochromes without any semiempirical, e.g., experimentally obtained, parameters. Starti
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4dc824e093bfcd5b9709db4912de6b4
https://doi.org/10.1021/acs.jpcb.7b10412
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