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Biswajit Santra - Publications

Affiliations: 
2006-2010 Theory Fritz Haber Institute of the Max Planck Society 
 2012-2017 Chemistry Princeton University, Princeton, NJ 
 2018- Physics Temple University, Philadelphia, PA, United States 
Area:
computational physics, computational chemistry
Website:
https://sites.google.com/view/bsantra/
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32 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Ko HY, Santra B, DiStasio RA. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles. Journal of Chemical Theory and Computation. PMID 34775753 DOI: 10.1021/acs.jctc.0c01194  0.767
2021 Bhattarai P, Santra B, Wagle K, Yamamoto Y, Zope RR, Ruzsinszky A, Jackson KA, Perdew JP. Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction. The Journal of Chemical Physics. 154: 094105. PMID 33685179 DOI: 10.1063/5.0041646  0.549
2021 Wagle K, Santra B, Bhattarai P, Shahi C, Pederson MR, Jackson KA, Perdew JP. Self-interaction correction in water-ion clusters. The Journal of Chemical Physics. 154: 094302. PMID 33685132 DOI: 10.1063/5.0041620  0.528
2020 Kaplan AD, Santra B, Bhattarai P, Wagle K, Chowdhury STUR, Bhetwal P, Yu J, Tang H, Burke K, Levy M, Perdew JP. Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory. The Journal of Chemical Physics. 153: 074114. PMID 32828077 DOI: 10.1063/5.0017805  0.573
2020 Bhattarai P, Wagle K, Shahi C, Yamamoto Y, Romero S, Santra B, Zope RR, Peralta JE, Jackson KA, Perdew JP. A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation. The Journal of Chemical Physics. 152: 214109. PMID 32505149 DOI: 10.1063/5.0010375  0.592
2020 Sharkas K, Wagle K, Santra B, Akter S, Zope RR, Baruah T, Jackson KA, Perdew JP, Peralta JE. Self-interaction error overbinds water clusters but cancels in structural energy differences. Proceedings of the National Academy of Sciences of the United States of America. PMID 32393631 DOI: 10.1073/Pnas.1921258117  0.565
2020 Ko HY, Jia J, Santra B, Wu X, Car R, DiStasio RA. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics I: Theory, Algorithm, and Performance. Journal of Chemical Theory and Computation. PMID 32045232 DOI: 10.1021/Acs.Jctc.9B01167  0.768
2020 Xu J, Zhang C, Zhang L, Chen M, Santra B, Wu X. Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional Physical Review B. 102. DOI: 10.1103/physrevb.102.214113  0.372
2019 Zope RR, Yamamoto Y, Diaz CM, Baruah T, Peralta JE, Jackson KA, Santra B, Perdew JP. A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. The Journal of Chemical Physics. 151: 214108. PMID 31822080 DOI: 10.1063/1.5129533  0.57
2019 Santra B, Perdew JP. Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? The Journal of Chemical Physics. 150: 174106. PMID 31067900 DOI: 10.1063/1.5090534  0.556
2019 Shahi C, Bhattarai P, Wagle K, Santra B, Schwalbe S, Hahn T, Kortus J, Jackson KA, Peralta JE, Trepte K, Lehtola S, Nepal NK, Myneni H, Neupane B, Adhikari S, et al. Stretched or noded orbital densities and self-interaction correction in density functional theory. The Journal of Chemical Physics. 150: 174102. PMID 31067878 DOI: 10.1063/1.5087065  0.579
2019 Ko H, Zhang L, Santra B, Wang H, E W, DiStasio Jr RA, Car R. Isotope effects in liquid water via deep potential molecular dynamics Molecular Physics. 117: 3269-3281. DOI: 10.1080/00268976.2019.1652366  0.623
2018 Santra B, Ko HY, Yeh YW, Martelli F, Kaganovich I, Raitses Y, Car R. Root-growth of boron nitride nanotubes: experiments and ab initio simulations. Nanoscale. PMID 30239542 DOI: 10.1039/C8Nr06217J  0.743
2018 Zheng L, Chen M, Sun Z, Ko HY, Santra B, Dhuvad P, Wu X. Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble. The Journal of Chemical Physics. 148: 164505. PMID 29716217 DOI: 10.1063/1.5023611  0.795
2018 Chen M, Zheng L, Santra B, Ko HY, DiStasio RA, Klein ML, Car R, Wu X. Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer. Nature Chemistry. PMID 29531374 DOI: 10.1038/S41557-018-0010-2  0.751
2018 Ko H, DiStasio RA, Santra B, Car R. Thermal expansion in dispersion-bound molecular crystals Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.055603  0.525
2017 Giannozzi P, Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, ... ... Santra B, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 29: 465901. PMID 29064822 DOI: 10.1088/1361-648X/Aa8F79  0.661
2017 Chen M, Ko HY, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R, Klein ML, Perdew JP, Wu X. Ab initio theory and modeling of water. Proceedings of the National Academy of Sciences of the United States of America. PMID 28973868 DOI: 10.1073/Pnas.1712499114  0.768
2017 Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio R, ... ... Santra B, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28952966 DOI: 10.1088/1361-648X/aa8f79  0.636
2017 Santra B, Shneider MN, Car R. In situ Characterization of Nanoparticles Using Rayleigh Scattering. Scientific Reports. 7: 40230. PMID 28071715 DOI: 10.1038/Srep40230  0.472
2017 Sun Z, Chen M, Zheng L, Wang J, Santra B, Shen H, Xu L, Kang W, Klein ML, Wu X. X-ray absorption of liquid water by advanced ab initio methods Physical Review B. 96. DOI: 10.1103/Physrevb.96.104202  0.644
2015 Bankura A, Santra B, DiStasio RA, Swartz CW, Klein ML, Wu X. A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory Molecular Physics. DOI: 10.1080/00268976.2015.1059959  0.654
2015 Santra B, DiStasio RA, Martelli F, Car R. Local structure analysis in ab initio liquid water Molecular Physics. DOI: 10.1080/00268976.2015.1058432  0.658
2014 DiStasio RA, Santra B, Li Z, Wu X, Car R. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water. The Journal of Chemical Physics. 141: 084502. PMID 25173016 DOI: 10.1063/1.4893377  0.779
2013 Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. The Journal of Chemical Physics. 139: 154702. PMID 24160528 DOI: 10.1063/1.4824481  0.728
2013 Liu W, Ruiz VG, Zhang GX, Santra B, Ren X, Scheffler M, Tkatchenko A. Structure and energetics of benzene adsorbed on transition-metal surfaces: Density-functional theory with van der Waals interactions including collective substrate response New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/5/053046  0.651
2012 Liu W, Carrasco J, Santra B, Michaelides A, Scheffler M, Tkatchenko A. Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.245405  0.638
2011 Santra B, Klimeš J, Alfè D, Tkatchenko A, Slater B, Michaelides A, Car R, Scheffler M. Hydrogen bonds and van der waals forces in ice at ambient and high pressures. Physical Review Letters. 107: 185701. PMID 22107644 DOI: 10.1103/Physrevlett.107.185701  0.713
2011 Carrasco J, Santra B, Klimeš J, Michaelides A. To wet or not to wet? Dispersion forces tip the balance for water ice on metals. Physical Review Letters. 106: 026101. PMID 21405241 DOI: 10.1103/Physrevlett.106.026101  0.439
2009 Santra B, Michaelides A, Scheffler M. Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations. The Journal of Chemical Physics. 131: 124509. PMID 19791896 DOI: 10.1063/1.3236840  0.627
2008 Santra B, Michaelides A, Fuchs M, Tkatchenko A, Filippi C, Scheffler M. 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. The Journal of Chemical Physics. 129: 194111. PMID 19026049 DOI: 10.1063/1.3012573  0.705
2007 Santra B, Michaelides A, Scheffler M. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit. The Journal of Chemical Physics. 127: 184104. PMID 18020627 DOI: 10.1063/1.2790009  0.585
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