| PSI4 1.4: Open-source software for high-throughput quantum chemistry DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ... Journal of Chemical Physics 152 (18), 2020 | 1110 | 2020 |
| OpenMM 8: Molecular dynamics simulation with machine learning potentials P Eastman, R Galvelis, RP Peláez, CRA Abreu, SE Farr, E Gallicchio, ... Journal of Physical Chemistry B 128 (1), 109-116, 2023 | 388 | 2023 |
| 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 | 296 | 2012 |
| 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 | 259 | 2012 |
| 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 | 246 | 2023 |
| 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 | 144 | 2010 |
| 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 59 (8), 3485-3493, 2019 | 105 | 2019 |
| 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 | 80 | 2023 |
| 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 | 74 | 2017 |
| 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 64 (5), 1481-1485, 2024 | 58 | 2024 |
| Torchmd-net 2.0: Fast neural network potentials for molecular simulations RP Pelaez, G Simeon, R Galvelis, A Mirarchi, P Eastman, S Doerr, ... Journal of Chemical Theory and Computation 20 (10), 4076-4087, 2024 | 57 | 2024 |
| 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 | 54 | 2011 |
| Coarse Graining of Force Fields for Metal–Organic Frameworks JP Dürholt, R Galvelis, R Schmid Dalton Transactions 45 (10), 4370-4379, 2016 | 45 | 2016 |
| 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 | 34 | 2013 |
| 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 | 33 | 2012 |
| 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 | 23 | 2015 |
| 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 | 22 | 2008 |
| 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 | 21 | 2017 |
| 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 | 10 | 2009 |
| Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes G Simeon, A Mirarchi, RP Pelaez, R Galvelis, G De Fabritiis Journal of Chemical Theory and Computation 21 (4), 1831-1837, 2025 | 6* | 2025 |
Gianni De FabritiisIcrea Research Professor, UPF, AcelleraVerified email at upf.edu
