مقاله‌های دارای تعهدات انتشار عمومی - David Manolopoulosبیشتر بدانید
جای دیگری دردسترس نیست: ۶
Ring-polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space
S Habershon, DE Manolopoulos, TE Markland, TF Miller III
Annual review of physical chemistry 64 (1), 387-413, 2013
تعهدات: UK Engineering and Physical Sciences Research Council
A ring polymer molecular dynamics study of the isotopologues of the H+H2 reaction
YV Suleimanov, RP de Tudela, PG Jambrina, JF Castillo, ...
Physical Chemistry Chemical Physics 15 (10), 3655-3665, 2013
تعهدات: Government of Spain
Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H
R Perez de Tudela, FJ Aoiz, YV Suleimanov, DE Manolopoulos
The Journal of Physical Chemistry Letters 3 (4), 493-497, 2012
تعهدات: Government of Spain
Non-adiabatic reactions: general discussion
SC Althorpe, N Ananth, G Angulo, RD Astumian, V Beniwal, J Blumberger, ...
Faraday Discussions 195, 311-344, 2016
تعهدات: UK Biotechnology and Biological Sciences Research Council
Emerging opportunities and future directions: general discussion
SC Althorpe, W Barford, J Blumberger, C Bungey, I Burghardt, A Datta, ...
Faraday Discussions 221, 564-581, 2020
تعهدات: US National Science Foundation
New methods: general discussion
G Angulo, RD Astumian, V Beniwal, PG Bolhuis, C Dellago, J Ellis, ...
Faraday discussions 195, 521-556, 2016
تعهدات: UK Biotechnology and Biological Sciences Research Council
جای دیگری دردسترس است: ۳۷
i-PI 2.0: A universal force engine for advanced molecular simulations
V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ...
Computer Physics Communications 236, 214-223, 2019
تعهدات: US National Science Foundation, Swiss National Science Foundation, Research …
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
M Ceriotti, J More, DE Manolopoulos
Computer Physics Communications 185 (3), 1019-1026, 2014
تعهدات: European Commission
How to remove the spurious resonances from ring polymer molecular dynamics
M Rossi, M Ceriotti, DE Manolopoulos
The Journal of chemical physics 140 (23), 2014
تعهدات: German Research Foundation
The quantum needle of the avian magnetic compass
HG Hiscock, S Worster, DR Kattnig, C Steers, Y Jin, DE Manolopoulos, ...
Proceedings of the National Academy of Sciences 113 (17), 4634-4639, 2016
تعهدات: German Research Foundation, Volkswagen Foundation, European Commission
Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei
M Ceriotti, DE Manolopoulos
Physical review letters 109 (10), 100604, 2012
تعهدات: Swiss National Science Foundation
Disruption of magnetic compass orientation in migratory birds by radiofrequency electromagnetic fields
HG Hiscock, H Mouritsen, DE Manolopoulos, PJ Hore
Biophysical journal 113 (7), 1475-1484, 2017
تعهدات: US Department of Defense, German Research Foundation, Volkswagen Foundation …
Direct measurement of competing quantum effects on the kinetic energy of heavy water upon melting
G Romanelli, M Ceriotti, DE Manolopoulos, C Pantalei, R Senesi, ...
The Journal of Physical Chemistry Letters 4 (19), 3251-3256, 2013
تعهدات: UK Science and Technology Facilities Council
Nuclear quantum effects in water reorientation and hydrogen-bond dynamics
DM Wilkins, DE Manolopoulos, S Pipolo, D Laage, JT Hynes
The Journal of Physical Chemistry Letters 8 (12), 2602-2607, 2017
تعهدات: US National Science Foundation
Nuclear quantum effects in H+ and OH- diffusion along confined water wires
M Rossi, M Ceriotti, DE Manolopoulos
The Journal of Physical Chemistry Letters, 2016
تعهدات: Swiss National Science Foundation, German Research Foundation
The inefficiency of re-weighted sampling and the curse of system size in high-order path integration
M Ceriotti, GAR Brain, O Riordan, DE Manolopoulos
Proceedings of the Royal Society A: Mathematical, Physical and Engineering …, 2012
تعهدات: Swiss National Science Foundation
Nuclear quantum effects in water exchange around lithium and fluoride ions
DM Wilkins, DE Manolopoulos, LX Dang
The Journal of Chemical Physics 142 (6), 2015
تعهدات: US Department of Energy
How quantum is radical pair magnetoreception?
T Fay, L Lindoy, D Manolopoulos, PJ Hore
Faraday Discussions 221, 77-91, 2020
تعهدات: US Department of Defense, UK Engineering and Physical Sciences Research …
Spin-selective electron transfer reactions of radical pairs: Beyond the Haberkorn master equation
TP Fay, LP Lindoy, DE Manolopoulos
The Journal of Chemical Physics 149 (6), 2018
تعهدات: UK Engineering and Physical Sciences Research Council
Path integral methods for reaction rates in complex systems
JE Lawrence, DE Manolopoulos
Faraday discussions 221, 9-29, 2020
تعهدات: UK Engineering and Physical Sciences Research Council
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