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Raimondas Galvelis
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PSI4 1.4: Open-source software for high-throughput quantum chemistry
DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ...
The Journal of chemical physics 152 (18), 2020
5722020
Exceptionally low shear modulus in a prototypical imidazole-based metal-organic framework
JC Tan, B Civalleri, CC Lin, L Valenzano, R Galvelis, PF Chen, ...
Physical review letters 108 (9), 095502, 2012
2652012
Flexibility and Swing Effect on the Adsorption of Energy-Related Gases on ZIF 8: Combined Experimental and Simulation Study
D Fairen-Jimenez, R Galvelis, A Torrisi, AD Gellan, MT Wharmby, ...
Dalton Transactions 41, 10752-10762, 2012
2182012
Mechanical Properties of Dense Zeolitic Imidazolate Frameworks (ZIFs): A High‐Pressure X‐ray Diffraction, Nanoindentation and Computational Study of the Zinc Framework Zn(Im)2 …
TD Bennett, JC Tan, SA Moggach, R Galvelis, C Mellot‐Draznieks, ...
Chemistry-A European Journal 16 (35), 10684-10690, 2010
1332010
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning
R Galvelis, S Doerr, JM Damas, M Harvey, G De Fabritiis
Journal of Chemical Information and Modeling, 2019
722019
Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics
R Galvelis, Y Sugita
Journal of Chemical Theory and Computation 13 (6), 2489-2500, 2017
622017
Comparison of the Relative Stability of Zinc and Lithium-Boron Zeolitic Imidazolate Frameworks
R Galvelis, B Slater, AK Cheetham, C Mellot-Draznieks
CrystEngComm 14 (2), 374-378, 2011
512011
SPICE: a dataset of drug-like molecules and peptides for training machine learning potentials
P Eastman, PK Behara, DL Dotson, R Galvelis, JE Herr, JT Horton, Y Mao, ...
Scientific Data 10 (1), 11, 2023
382023
Impact of Functionalized Linkers on the Energy Landscape of ZIFs
R Galvelis, B Slater, R Chaudret, B Creton, C Nieto-Draghi, ...
CrystEngComm 15 (45), 9603-9612, 2013
342013
Coarse Graining of Force Fields for Metal–Organic Frameworks
JP Dürholt, R Galvelis, R Schmid
Dalton Transactions 45 (10), 4370-4379, 2016
332016
Prediction on the Existence and Chemical Stability of Cuprous Fluoride
A Walsh, CRA Catlow, R Galvelis, DO Scanlon, F Schiffmann, AA Sokol, ...
Chemical Science 3 (8), 2565-2569, 2012
272012
Replica State Exchange Metadynamics for Improving the Convergence of Free Energy Estimates
R Galvelis, Y Sugita
Journal of Computational Chemistry 36 (19), 1446-1455, 2015
222015
Chemical Vapour Deposition of Praseodymium Oxide Films on Silicon: Influence of Temperature and Oxygen Pressure
A Abrutis, M Lukosius, Z Saltyte, R Galvelis, PK Baumann, M Schumacher, ...
Thin Solid Films 516 (15), 4758-4764, 2008
222008
Enhanced conformational sampling of N-glycans in solution with replica state exchange metadynamics
R Galvelis, S Re, Y Sugita
Journal of Chemical Theory and Computation 13 (5), 1934-1942, 2017
202017
NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanics
R Galvelis, A Varela-Rial, S Doerr, R Fino, P Eastman, TE Markland, ...
Journal of chemical information and modeling 63 (18), 5701-5708, 2023
12*2023
OpenMM 8: Molecular dynamics simulation with machine learning potentials
P Eastman, R Galvelis, RP Peláez, CRA Abreu, SE Farr, E Gallicchio, ...
The Journal of Physical Chemistry B 128 (1), 109-116, 2023
92023
Deposition of BaHfO3 Dielectric Layers for Microelectronic Applications by Pulsed Liquid Injection MOCVD
G Lupina, M Lukosius, C Wenger, P Dudek, G Kozlowski, HJ Müssig, ...
Chemical Vapor Deposition 15 (7‐9), 167-170, 2009
82009
Enhancing Protein–Ligand Binding Affinity Predictions Using Neural Network Potentials
F Sabanés Zariquiey, R Galvelis, E Gallicchio, JD Chodera, TE Markland, ...
Journal of Chemical Information and Modeling, 2024
22024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
RP Pelaez, G Simeon, R Galvelis, A Mirarchi, P Eastman, S Doerr, ...
arXiv preprint arXiv:2402.17660, 2024
12024
Modelling of functional hybrid organic-inorganic materials: from structure to properties
R Galvelis
UCL (University College London), 2012
12012
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Articles 1–20