受强制性开放获取政策约束的文章 - Laurens Peters了解详情
无法在其他位置公开访问的文章：6 篇
Implications of Guanidine Substitution on Copper Complexes as Entatic‐State Models
A Hoffmann, J Stanek, B Dicke, L Peters, B Grimm‐Lebsanft, A Wetzel, ...
European Journal of Inorganic Chemistry 2016 (29), 4731-4743, 2016
强制性开放获取政策： German Research Foundation, Leibniz Association
Finding reactive configurations: a machine learning approach for estimating energy barriers applied to Sirtuin 5
B von der Esch, JCB Dietschreit, LDM Peters, C Ochsenfeld
Journal of Chemical Theory and Computation 15 (12), 6660-6667, 2019
强制性开放获取政策： German Research Foundation
Efficient and accurate Born–Oppenheimer molecular dynamics for large molecular systems
LDM Peters, J Kussmann, C Ochsenfeld
Journal of Chemical Theory and Computation 13 (11), 5479-5485, 2017
强制性开放获取政策： German Research Foundation
Identifying free energy hot-spots in molecular transformations
JCB Dietschreit, LDM Peters, J Kussmann, C Ochsenfeld
The Journal of Physical Chemistry A 123 (10), 2163-2170, 2019
强制性开放获取政策： German Research Foundation
Quantitative comparison of experimental and computed IR-spectra extracted from ab initio molecular dynamics
B Esch, LDM Peters, L Sauerland, C Ochsenfeld
Journal of Chemical Theory and Computation 17 (2), 985-995, 2021
强制性开放获取政策： German Research Foundation
Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects
S Vogler, JCB Dietschreit, LDM Peters, C Ochsenfeld
Molecular Physics 118 (19-20), e1772515, 2020
强制性开放获取政策： German Research Foundation
可在其他位置公开访问的文章：15 篇
Copper Guanidinoquinoline Complexes as Entatic State Models of Electron‐Transfer Proteins
J Stanek, N Sackers, F Fink, M Paul, L Peters, R Grunzke, A Hoffmann, ...
Chemistry–A European Journal 23 (62), 15738-15745, 2017
强制性开放获取政策： German Research Foundation, Helmholtz Association
Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature
T Culpitt, LDM Peters, EI Tellgren, T Helgaker
The Journal of Chemical Physics 155 (2), 2021
强制性开放获取政策： Research Council of Norway
Analytic calculation of the Berry curvature and diagonal Born–Oppenheimer correction for molecular systems in uniform magnetic fields
T Culpitt, LDM Peters, EI Tellgren, T Helgaker
The Journal of Chemical Physics 156 (4), 2022
强制性开放获取政策： Research Council of Norway
Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields
LDM Peters, T Culpitt, L Monzel, EI Tellgren, T Helgaker
The Journal of Chemical Physics 155 (2), 2021
强制性开放获取政策： Research Council of Norway
Molecular dynamics of linear molecules in strong magnetic fields
L Monzel, A Pausch, LDM Peters, EI Tellgren, T Helgaker, W Klopper
The Journal of Chemical Physics 157 (5), 2022
强制性开放获取政策： Research Council of Norway
Calculating free energies from the vibrational density of states function: Validation and critical assessment
LDM Peters, JCB Dietschreit, J Kussmann, C Ochsenfeld
The Journal of Chemical Physics 150 (19), 2019
强制性开放获取政策： German Research Foundation
Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors
LDM Peters, J Kussmann, C Ochsenfeld
Journal of Chemical Theory and Computation 15 (12), 6647-6659, 2019
强制性开放获取政策： German Research Foundation
Magnetic-translational sum rule and approximate models of the molecular Berry curvature
LDM Peters, T Culpitt, EI Tellgren, T Helgaker
The Journal of Chemical Physics 157 (13), 2022
强制性开放获取政策： Research Council of Norway
Combining graphics processing units, simplified time-dependent density functional theory, and finite-difference couplings to accelerate nonadiabatic molecular dynamics
LDM Peters, J Kussmann, C Ochsenfeld
The Journal of Physical Chemistry Letters 11 (10), 3955-3961, 2020
强制性开放获取政策： German Research Foundation, European Commission
Time-dependent nuclear-electronic orbital Hartree–Fock theory in a strong uniform magnetic field
T Culpitt, LDM Peters, EI Tellgren, T Helgaker
The Journal of Chemical Physics 158 (11), 2023
强制性开放获取政策： Research Council of Norway
Berry population analysis: Atomic charges from the berry curvature in a magnetic field
LDM Peters, T Culpitt, EI Tellgren, T Helgaker
Journal of Chemical Theory and Computation 19 (4), 1231-1242, 2023
强制性开放获取政策： Research Council of Norway
Molecular vibrations in the presence of velocity-dependent forces
EI Tellgren, T Culpitt, LDM Peters, T Helgaker
The Journal of Chemical Physics 158 (12), 2023
强制性开放获取政策： Research Council of Norway
A Fermi smearing variant of the Tamm–Dancoff approximation for nonadiabatic dynamics involving S1–S transitions: Validation and application to azobenzene
LDM Peters, J Kussmann, C Ochsenfeld
The Journal of Chemical Physics 153 (9), 2020
强制性开放获取政策： German Research Foundation, European Commission
Non-adiabatic coupling matrix elements in a magnetic field: Geometric gauge dependence and Berry phase
T Culpitt, EI Tellgren, LDM Peters, T Helgaker
The Journal of Chemical Physics 161 (18), 2024
强制性开放获取政策： Research Council of Norway
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