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David Manolopoulos
David Manolopoulos
University of Oxford
Bestätigte E-Mail-Adresse bei chem.ox.ac.uk - Startseite
Titel
Zitiert von
Zitiert von
Jahr
An atlas of fullerenes
PW Fowler, DE Manolopoulos
Courier Corporation, 2007
22172007
Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
IR Craig, DE Manolopoulos
The Journal of chemical physics 121 (8), 3368-3373, 2004
9172004
An improved log derivative method for inelastic scattering
DE Manolopoulos
The Journal of chemical physics 85 (11), 6425-6429, 1986
7791986
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
7262013
Competing quantum effects in the dynamics of a flexible water model
S Habershon, TE Markland, DE Manolopoulos
The journal of chemical physics 131 (2), 2009
5922009
ABC: a quantum reactive scattering program
D Skouteris, JF Castillo, DE Manolopoulos
Computer Physics Communications 133 (1), 128-135, 2000
5452000
Theoretical studies of the fullerenes: C34 to C70
DE Manolopoulos, JC May, SE Down
Chemical physics letters 181 (2), 105-111, 1991
5401991
A stable linear reference potential algorithm for solution of the quantum close‐coupled equations in molecular scattering theory
MH Alexander, DE Manolopoulos
The Journal of chemical physics 86 (4), 2044-2050, 1987
4531987
Chemical reaction rates from ring polymer molecular dynamics
IR Craig, DE Manolopoulos
The Journal of chemical physics 122 (8), 2005
4352005
Efficient stochastic thermostatting of path integral molecular dynamics
M Ceriotti, M Parrinello, TE Markland, DE Manolopoulos
The Journal of chemical physics 133 (12), 2010
4032010
Molecular graphs, point groups, and fullerenes
DE Manolopoulos, PW Fowler
The Journal of chemical physics 96 (10), 7603-7614, 1992
3911992
A refined ring polymer molecular dynamics theory of chemical reaction rates
IR Craig, DE Manolopoulos
The Journal of chemical physics 123 (3), 2005
3402005
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
3392019
van der Waals Interactions in the Cl+HD Reaction
D Skouteris, DE Manolopoulos, W Bian, HJ Werner, LH Lai, K Liu
Science 286 (5445), 1713-1716, 1999
3241999
Resonance-mediated chemical reaction: F+HD → HF+D
RT Skodje, D Skouteris, DE Manolopoulos, SH Lee, F Dong, K Liu
Physical review letters 85 (6), 1206, 2000
3222000
Derivation and reflection properties of a transmission-free absorbing potential
DE Manolopoulos
The Journal of chemical physics 117 (21), 9552-9559, 2002
3202002
An investigation of the F+H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom
MH Alexander, DE Manolopoulos, HJ Werner
The Journal of Chemical Physics 113, 11084, 2000
3152000
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
3122014
The transition state of the F+H2 reaction
DE Manolopoulos, K Stark, HJ Werner, DW Arnold, SE Bradforth, ...
Science-AAAS-Weekly Paper Edition-including Guide to Scientific Information …, 1993
3011993
Quantum scattering via the log derivative version of the Kohn variational principle
DE Manolopoulos, RE Wyatt
Chemical physics letters 152 (1), 23-32, 1988
2821988
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