B. Santra

发表

Advanced capabilities for materials modelling with Quantum ESPRESSO

Stefano de Gironcoli, R. Distasio, R. Car, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Isotope effects in liquid water via deep potential molecular dynamics

W. E, R. Car, B. Santra, 2019, Molecular Physics.

Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response

A. Tkatchenko, M. Scheffler, Guo-Xu Zhang, 2013 .

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles.

R. Distasio, B. Santra, Hsin-Yu Ko, 2020, Journal of chemical theory and computation.

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water.

Roberto Car, Xifan Wu, Robert A DiStasio, 2014, The Journal of chemical physics.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

Carlo Cavazzoni, Guido Fratesi, Stefano de Gironcoli, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Root-growth of boron nitride nanotubes: experiments and ab initio simulations.

Yevgeny Raitses, Roberto Car, Igor Kaganovich, 2018, Nanoscale.

Thermal expansion in dispersion-bound molecular crystals

Roberto Car, Robert A. DiStasio, Hsin-Yu Ko, 2018, 1803.00536.

Isotope effects in x-ray absorption spectra of liquid water

B. Santra, Linfeng Zhang, Xifan Wu, 2020, Physical Review B.

X-ray absorption of liquid water by advanced ab initio methods

M. Klein, B. Santra, W. Kang, 2017, 1709.00150.

To wet or not to wet? Dispersion forces tip the balance for water ice on metals.

J. Carrasco, J. Klimeš, A. Michaelides, 2010, Physical review letters.

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.

A. Tkatchenko, M. Scheffler, A. Michaelides, 2008, The Journal of chemical physics.

Self-interaction correction in water-ion clusters.

J. Perdew, B. Santra, M. Pederson, 2020, The Journal of chemical physics.

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction.

J. Perdew, B. Santra, J. Peralta, 2019, The Journal of chemical physics.

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

W. Liu, A. Tkatchenko, J. Carrasco, 2012, 1209.4345.

Stretched or noded orbital densities and self-interaction correction in density functional theory.

Susi Lehtola, Tunna Baruah, Sebastian Schwalbe, 2019, The Journal of chemical physics.

The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules.

A. Ruzsinszky, B. Santra, S. Adhikari, 2020, The Journal of chemical physics.

2,6‐(Diphenylmethyl)‐Aryl‐Substituted Neutral and Anionic Phosphates: Approaches to H‐Bonded Dimeric Molecular Structures

B. Santra, P. Kalita, S. Biswas, 2017 .

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance.

R. Distasio, R. Car, B. Santra, 2019, Journal of chemical theory and computation.

Molecular Rearrangement of Trinuclear Cu(I)-NHC: Synthesis of Mono, Binuclear and Polymeric Cu(I)-NHCs

B. Santra, 2019, ChemistrySelect.

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.

Matthias Scheffler, Angelos Michaelides, M. Scheffler, 2007, The Journal of chemical physics.

Molecular enneanuclear CuII phosphates containing planar hexanuclear and trinuclear sub-units: syntheses, structures, and magnetism.

B. Santra, P. Kalita, D. Ghoshal, 2020, Dalton transactions.

Solvent-assisted monomeric molecular structure of the phosphate diester and the synthesis of menthol-based phosphate diesters

Suman, B. Santra, A. Guha, 2019, Journal of Chemical Sciences.

Van der Waals Interactions in Pyridine and Pyridine-like Molecular Crystals: An \textit{ab initio} Molecular Dynamics Study

R. Distasio, R. Car, B. Santra, 2014 .

Trinuclear Cu(I)–NHC as NHC transfer agent: Synthesis of mono- and di-nuclear palladium and mercury complexes

B. Santra, 2019, Polyhedron.

Molecular di- and tetra-nuclear zinc(II) phosphates with sterically hindered aryl phosphate mono esters ligands

B. Santra, P. Kalita, V. Chandrasekhar, 2019, Polyhedron.

Modulation of the nuclearity of molecular Mg(ii)-phosphates: solid-state structural change involving coordinating solvents.

B. Santra, P. Kalita, C. Schulzke, 2019, Dalton transactions.

Organotin Phosphates Assembled from a Sterically Hindered Organophosphate, ArOP(O)(OH)2, (Ar = 2,6-(CHPh2)2-4-i-Pr-C6H2): Syntheses and Structures

B. Santra, P. Kalita, S. Biswas, 2020 .

Local structure analysis in ab initio liquid water

R. Distasio, R. Car, B. Santra, 2015, 1503.00020.

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble.

B. Santra, Mohan Chen, Xifan Wu, 2018, The Journal of chemical physics.

Ab initio theory and modeling of water

M. Klein, J. Perdew, R. Car, 2017, Proceedings of the National Academy of Sciences.

Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction.

J. Perdew, A. Ruzsinszky, B. Santra, 2021, The Journal of chemical physics.

Self-interaction error overbinds water clusters but cancels in structural energy differences

J. Perdew, B. Santra, J. Peralta, 2020, Proceedings of the National Academy of Sciences.

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.

J. Perdew, B. Santra, J. Peralta, 2020, The Journal of chemical physics.

Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms?

J. Perdew, B. Santra, 2019, The Journal of chemical physics.

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

M. Klein, R. Car, H. Ko, 2018, Nature Chemistry.

A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

M. Klein, R. Distasio, B. Santra, 2015, 1503.07492.

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations.

M. Scheffler, A. Michaelides, B. Santra, 2009, The Journal of chemical physics.

Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory.

K. Burke, J. Perdew, B. Santra, 2020, The Journal of chemical physics.

In situ Characterization of Nanoparticles Using Rayleigh Scattering

R. Car, B. Santra, M. Shneider, 2017, Scientific Reports.

Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional

B. Santra, Linfeng Zhang, Mohan Chen, 2020, Physical Review B.

Why does hydronium diffuse faster than hydroxide in liquid water

M. Klein, R. Distasio, R. Car, 2016, 1801.07841.

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles.

R. Distasio, B. Santra, Hsin-Yu Ko, 2020, Journal of chemical theory and computation.

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.

A. Tkatchenko, R. Car, M. Scheffler, 2013, The Journal of chemical physics.

Neutral and anionic phosphate-diesters as molecular templates for the encapsulation of a water dimer.

B. Santra, Shubhajit Das, P. Kalita, 2018, Chemical communications.

Hydrogen bonds and van der waals forces in ice at ambient and high pressures.

A. Tkatchenko, R. Car, M. Scheffler, 2011, Physical review letters.

Structural Diversity in Supramolecular Organization of Anionic Phosphate Monoesters: Role of Cations

B. Santra, P. Kalita, Shyam Biswas, 2019, ACS omega.