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
2012012
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
1652012
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
1082010
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
632020
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
422011
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
392017
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
272013
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
242012
Coarse Graining of Force Fields for Metal–Organic Frameworks
JP Dürholt, R Galvelis, R Schmid
Dalton Transactions 45 (10), 4370-4379, 2016
212016
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
142017
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
132015
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
122019
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
122008
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
62009
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