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Luc-Henri Jolly
Luc-Henri Jolly
Ingénieur CNRS, Sorbonne Université
Adresse e-mail validée de upmc.fr
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Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
L Lagardère, LH Jolly, F Lipparini, F Aviat, B Stamm, ZF Jing, M Harger, ...
Chemical science 9 (4), 956-972, 2018
2072018
Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems
O Adjoua, L Lagardère, LH Jolly, A Durocher, T Very, I Dupays, Z Wang, ...
Journal of chemical theory and computation 17 (4), 2034-2053, 2021
542021
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling
TJ Inizan, F Célerse, O Adjoua, D El Ahdab, LH Jolly, C Liu, P Ren, ...
Chemical Science 12 (13), 4889-4907, 2021
382021
Periodic Hartree-Fock study of minerals; hexacoordinated SiO 2 and GeO 2 polymorphs
LH Jolly, B Silvi, P D'arco
European journal of mineralogy 6 (1), 7-16, 1994
291994
Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface
D El Ahdab, L Lagardère, TJ Inizan, F Célerse, C Liu, O Adjoua, LH Jolly, ...
The Journal of Physical Chemistry Letters 12 (26), 6218-6226, 2021
182021
Pseudopotential periodic Hartree-Fock study of the cristobalite to stishovite phase transition
B Silvi, LH Jolly, P D'Arco
Journal of Molecular Structure: THEOCHEM 260, 1-9, 1992
181992
OSIPE—a tool for scientific programming in FORTRAN
F Colonna, LH Jolly, RA Poirier, JG Ángyán, G Jansen
Computer physics communications 81 (3), 293-317, 1994
151994
Periodic Hartree-Fock study of B1⇌ B2 reactions: phase transition in CaO
P D'Arco, LH Jolly, B Silvi
Physics of the Earth and Planetary interiors 72 (3-4), 286-298, 1992
131992
Extended Gaussian‐type valence basis sets for calculations involving nonempirical core pseudopotentials. II. PS‐21 G Basis for Li to Ca and Ga to Kr atoms
Y Hannachi, JC Barthelat, LH Jolly, B Silvi, Y Bouteiller
International journal of quantum chemistry 42 (3), 509-521, 1992
61992
Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations
L El Khoury, F Célerse, L Lagardère, LH Jolly, E Derat, Z Hobaika, ...
Journal of Chemical Theory and Computation 16 (4), 2013-2020, 2020
52020
Periodic Hartree-Fock investigation of the stishovite CaCI2-like phase transition of silica
LH Jolly, B Silvi, P d'Arco
Journal de chimie physique 90 (9), 1887-1895, 1993
41993
Raising the performance of the Tinker-HP molecular modeling package [article v1. 0]
LH Jolly, A Duran, L Lagardère, JW Ponder, P Ren, JP Piquemal
LiveCoMS 1 (2), 10409, 2019
2019
Scalable polarizable molecular dynamics using Tinker-HP
L Lagardere, F Lipparini, B Stamm, Y Maday, N Gresh, G Cisneros, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
2016
The CH fragment as a model for interpreting the variations of the 3.3 μm band in PAHs
F Pauzat, Y Ellinger, B Silvi, LH Jolly
Molecules in Space and Laboratory, 129, 2007
2007
Etude hartree-fock periodique des transitions de phase induites par la pression: application aux polymorphes de mgo, cao, sio# 2 et geo# 3
LH Jolly
Paris 6, 1993
1993
Extended Gaussian-Type Valence Basis Sets for Calculations Involving Nonempirical Core Pseudopotentials. 11. PS-21 G Basis for Li to Ca and Ga to Kr Atoms zyxwvutsrqpon
LH JOLLY, B SILVI, Y BOUTEILLER
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