All papers authored by Raimondas Galvelis
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Pavan Kumar Behara,
David L. Dotson ,
Raimondas Galvelis ,
John E. Herr,
Josh T. Horton ,
Yuezhi Mao ,
John D. Chodera,
Benjamin P. Pritchard,
Yuanqing Wang,
Gianni De Fabritiis,
Thomas E. Markland
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
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Lori A. Burns ,
Andrew C. Simmonett ,
Robert M. Parrish ,
Matthew C. Schieber,
Raimondas Galvelis ,
Peter Kraus ,
Holger Kruse ,
Roberto Di Remigio ,
R. D. Remigio,
Asem Alenaizan ,
Andrew M. James ,
Susi Lehtola ,
Jonathon P. Misiewicz,
Maximilian Scheurer
and 22 other authors
Psi4 1.4: Open-source software for high-throughput quantum chemistry
Download from aip.scitation.org
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Suyong Re,
Yuji Sugita
Exploring N-Glycan Conformers: Assessment of Enhanced Sampling Algorithms
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Rochus Schmid
Coarse graining of force fields for metal–organic frameworks
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Yuji Sugita
Replica State Exchange Metadynamics for Improving the Convergence of Free Energy Estimates
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Cc Lin,
Loredana Valenzano,
Raimondas Galvelis ,
Pf Chen,
Td Bennett,
Caroline Mellot-Draznieks,
Cm Zicovich-Wilson,
Ak Cheetham
Exceptionally low shear modulus in a prototypical imidazole-based metal-organic framework.
Download from discovery.ucl.ac.uk
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Antonio Torrisi,
Alistair D. Gellan,
Michael T. Wharmby,
Paul A. Wright,
Caroline Mellot-Draznieks,
Tina Düren
Download from www.researchgate.net
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C. Richard A. Catlow,
C. Richard A. Catlow,
Raimondas Galvelis ,
David O. Scanlon ,
Florian Schiffmann,
Alexey A. Sokol ,
Scott M. Woodley
Prediction on the existence and chemical stability of cuprous fluoride
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Ben Slater,
Anthony K. Cheetham,
Caroline Mellot-Draznieks
Comparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks
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Tomas Katkus,
Zita Saltyte,
Virgaudas Kubilius
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