Raimondas Galvelis
Raimondas Galvelis
Acellera
Verified email at acellera.com - Homepage
Title
Cited by
Cited by
Year
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
1782012
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
1462012
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
992010
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
372011
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
332017
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
262013
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
232012
Coarse Graining of Force Fields for Metal–Organic Frameworks
JP Dürholt, R Galvelis, R Schmid
Dalton Transactions 45 (10), 4370-4379, 2016
172016
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
112015
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
112008
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
82017
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
52009
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
4*2019
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), 184108, 2020
12020
Modelling of functional hybrid organic-inorganic materials: from structure to properties
R Galvelis
UCL (University College London), 2012
12012
Optimizing Proteins and Ligands for Computerized Drug Discovery
J Damas, A Cuzzolin, R Galvelis, S Doerr, G Martínez-Rosell, M Harvey, ...
MDPI AG, 2017
2017
Exploring N-Glycan Conformers: Assessment of Enhanced Sampling Algorithms
R Galvelis, S Re, Y Sugita
Biophysical Journal 110 (3), 643a, 2016
2016
Computational Approaches to the Design, Crystal Structure Prediction, and Structure–Property Relationships of Metal–Organic Frameworks
C Mellot-Draznieks, B Slater, R Galvelis
Metal-Organic Frameworks: Materials Modeling towards Engineering …, 2015
2015
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Articles 1–18