Embedded Files
2025
2025
34. A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies
34. A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies
D. Zhou, I. Bier, B. Santra, L. Jacobson, C. Wu, A. Suarez, B. Almaguer, P. Skrdla, P. Devine, H. Yu, R. Abel, R. Friesner, L. Wang
2021
2021
33. Self-Interaction Correction in Water-Ion Clusters
33. Self-Interaction Correction in Water-Ion Clusters
K. Wagle, B. Santra*, P. Bhattarai, C. Shahi, M. R. Pederson, K. A. Jackson, and J. P. Perdew
32. Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction
32. Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction
P. Bhattarai, B. Santra, K. Wagle, Y. Yamamoto, R. R. Zope, A. Ruzsinszky, K. A. Jackson, and J. P. Perdew
31. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
31. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
H.-Y. Ko, B. Santra, and R. A. DiStasio, Jr.
2020
2020
30. Isotope effects on molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on SCAN functional
30. Isotope effects on molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on SCAN functional
J. Xu, C. Zhang, L. Zhang, M. Chen, B. Santra, and X. Wu
29. The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules
29. The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules
S. Adhikari, B. Santra, S. Ruan, P. Bhattarai, N.K. Nepal, K.A. Jackson, and A. Ruzsinszky
28. Ab Initio Theories of Isotope Effects in X-ray Absorption Spectra of Liquid Water
28. Ab Initio Theories of Isotope Effects in X-ray Absorption Spectra of Liquid Water
C. Zhang, L. Zhang, J. Xu, F. Tang, B. Santra, and X. Wu
27. Self-interaction error overbinds water clusters but cancels in structural energy differences
27. Self-interaction error overbinds water clusters but cancels in structural energy differences
K. Sharkas, K. Wagle, B. Santra*, S. Akter, R.R. Zope, T. Baruah, K. A. Jackson, J.P. Perdew, and J.E. Peralta
26. Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
26. Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
A.D. Kaplan, B. Santra, P. Bhattarai, K. Wagle, S.T. R. Chowdhury, P. Bhetwal, J. Yu, H. Tang, K. Burke, M. Levy, J. P. Perdew
25. 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
25. 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
P. Bhattarai, K. Wagle, C. Shahi, Y. Yamamoto, S. Romero, B. Santra, R.R. Zope, J.E. Peralta, K.A. Jackson, and J. P. Perdew
24. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance
24. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance
H.-Y. Ko, J. Jia, B. Santra, X. Wu, R. Car, and R. A. DiStasio, Jr.
2019
2019
23. A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
23. A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
R. R. Zope, Y. Yamamoto, C. Diaz, T. Baruah, J. E. Peralta, K. A. Jackson, B. Santra, and J. P. Perdew
22. Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics
22. Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics
H.-Y. Ko, L. Zhang, B. Santra, H. Wang, W. E., R. A. DiStasio, Jr., and R. Car
21. Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms?
21. Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms?
B. Santra* and J. P. Perdew
20. Stretched or noded orbital densities and self-interaction correction in density functional theory
20. Stretched or noded orbital densities and self-interaction correction in density functional theory
C. Shahi, P. Bhattarai, K. Wagle, B. Santra, S. Schwalbe, T. Hahn, J. Kortus, K. A. Jackson, J. E. Peralta, K. Trepte, S. Lehtola, N. K. Nepal, H. Myneni, B. Neupane, S. Adhikari, A. Ruzsinszky, Y. Yamamoto, T. Baruah, R. R. Zope, and J. P. Perdew
2018
2018
19. Root-Growth of Boron Nitride Nanotubes: Experiments and Ab Initio Simulations
19. Root-Growth of Boron Nitride Nanotubes: Experiments and Ab Initio Simulations
B. Santra*, H.-Y. Ko, Y.-W Yeh, F. Martelli, I. Kaganovich, Y. Raitses, and R. Car
18. Thermal Expansion in Dispersion-Bound Molecular Crystals
18. Thermal Expansion in Dispersion-Bound Molecular Crystals
H.-Y. Ko, R. A. DiStasio, Jr., B. Santra, and R. Car
17. Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
17. Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
M. Chen, L. Zheng, B. Santra, H.-Y. Ko, R. A. DiStasio, Jr., M. L. Klein, R. Car, and X. Wu.
16. Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical Ensemble
16. Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical Ensemble
L. Zheng, M. Chen, Z. Sun, H.-Y. Ko, B. Santra, P. Dhuvad, and X. Wu.
2017
2017
15. In situ characterization of nanoparticles using Rayleigh scattering
15. In situ characterization of nanoparticles using Rayleigh scattering
B. Santra*, M. N. Shneider, and R. Car
14. Ab initio theory and modeling of water
14. Ab initio theory and modeling of water
M. Chen, H.-Y. Ko, R. Remsing, M. Andrade, B. Santra, Z. Sun, A. Selloni, R. Car, M. L. Klein, J. P. Perdew, and X. Wu
13. Advanced capabilities for materials modelling with Quantum ESPRESSO
13. Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, C Cavazzoni, D Ceresoli, M Cococcioni, N Colonna, I Carnimeo, A Dal Corso, S de Gironcoli, P Delugas, R A DiStasio Jr, A Ferretti, A Floris, G Fratesi, G Fugallo, R Gebauer, U Gerstmann, F Giustino, T Gorni, J Jia, M Kawamura, H-Y Ko, A Kokalj, E Küçükbenli, M Lazzeri, M Marsili, N Marzari, F Mauri, N L Nguyen, H-V Nguyen, A Otero-de-la-Roza, L Paulatto, S Poncé, D Rocca, R Sabatini, B Santra, M Schlipf, A P Seitsonen, A Smogunov, I Timrov, T Thonhauser, P Umari, N Vast, X Wu, and S Baroni
12. X-ray absorption of liquid water by advanced ab initio methods
12. X-ray absorption of liquid water by advanced ab initio methods
Z. Sun, M. Chen, L. Zheng, J. Wang, B. Santra, H. Shen, L. Xu, W. Kang, M. L. Klein, and X. Wu
2016-2012
2016-2012
11. Local structure analysis in ab initio liquid water
11. Local structure analysis in ab initio liquid water
B. Santra, R. A. DiStasio Jr., F. Martelli, and R. Car
10. Systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory
10. Systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory
A. Bankura, B. Santra, R. A. DiStasio Jr., C. W. Swartz, M. L. Klein, and X. Wu
9. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
9. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
R. A. DiStasio Jr., B. Santra, Z. Li, X. Wu, and R. Car
8. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
8. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
B. Santra, J. Klimeš, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car, and M. Scheffler
7. Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response
7. Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response
W. Liu, V. G. Ruiz, G.-X. Zhang, B. Santra, X. Ren, M. Scheffler, and A. Tkatchenko
6. Benzene adsorbed on Metals: Concerted effect of covalency and van der Waals bonding
6. Benzene adsorbed on Metals: Concerted effect of covalency and van der Waals bonding
W. Liu, J. Carrasco, B. Santra, A. Michaelides, M. Scheffler, and A. Tkatchenko
2011-2007
2011-2007
5. Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
5. Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler
4. To wet or not to wet? Dispersion forces tip the balance for water-ice on metals
4. To wet or not to wet? Dispersion forces tip the balance for water-ice on metals
J. Carrasco, B. Santra, J. Klimeš, and A. Michaelides
3. Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
3. Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
B. Santra, A. Michaelides, and M. Scheffler
2. 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
2. 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
B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler
1. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
1. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
B. Santra, A. Michaelides, and M. Scheffler
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