Biswajit Santra

Ab initio theory and modeling of water

Mohan Chen, Hsin-Yu Ko, Richard C. Remsing et al. · Proceedings of the National Academy of Sciences · 2017 · 476 citations · Full text

The individual and collective effects of exact exchange and dispersion interactions on the <i>ab initio</i> structure of liquid water

Robert A. DiStasio, Biswajit Santra, Zhaofeng Li et al. · The Journal of Chemical Physics · 2014 · 319 citations · Full text

Molecular Kinetics, Engineering, Simple Liquid +15

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

Wei Liu, Javier Carrasco, Biswajit Santra et al. · Physical Review B · 2012 · 279 citations · Full text

Vdw Interactions, Engineering, Computational Chemistry +16

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

Mohan Chen, Lixin Zheng, Biswajit Santra et al. · Nature Chemistry · 2018 · 276 citations

Chemical Engineering, Engineering, Proton-coupled Electron Transfer +6

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

Biswajit Santra, Angelos Michaelides, Martin Fuchs et al. · The Journal of Chemical Physics · 2008 · 230 citations · Full text

Engineering, Cyclic Isomers, Computational Chemistry +18