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Items: 37

1.

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

Santra B, Narayanan RS, Kalita P, Kumar V, Mandal D, Gupta V, Zimmer M, Huch V, Chandrasekhar V, Scheschkewitz D, Schulzke C, Jana A.

Dalton Trans. 2019 May 29. doi: 10.1039/c9dt00687g. [Epub ahead of print]

PMID:
31139786
2.

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

Santra B, Perdew JP.

J Chem Phys. 2019 May 7;150(17):174106. doi: 10.1063/1.5090534.

PMID:
31067900
3.

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

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, Ruzsinszky A, Yamamoto Y, Baruah T, Zope RR, Perdew JP.

J Chem Phys. 2019 May 7;150(17):174102. doi: 10.1063/1.5087065.

PMID:
31067878
4.

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

Gupta V, Santra B, Mandal D, Das S, Narayanan RS, Kalita P, Rao DK, Schulzke C, Pati SK, Chandrasekhar V, Jana A.

Chem Commun (Camb). 2018 Oct 28;54(84):11913-11916. doi: 10.1039/c8cc07138a. Epub 2018 Oct 4.

PMID:
30283935
5.

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

Santra B, Ko HY, Yeh YW, Martelli F, Kaganovich I, Raitses Y, Car R.

Nanoscale. 2018 Dec 21;10(47):22223-22230. doi: 10.1039/c8nr06217j. Epub 2018 Sep 21.

PMID:
30239542
6.

Coherent perfect absorption of nonlinear matter waves.

Müllers A, Santra B, Baals C, Jiang J, Benary J, Labouvie R, Zezyulin DA, Konotop VV, Ott H.

Sci Adv. 2018 Aug 10;4(8):eaat6539. doi: 10.1126/sciadv.aat6539. eCollection 2018 Aug.

7.

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

Zheng L, Chen M, Sun Z, Ko HY, Santra B, Dhuvad P, Wu X.

J Chem Phys. 2018 Apr 28;148(16):164505. doi: 10.1063/1.5023611.

PMID:
29716217
8.

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

Chen M, Zheng L, Santra B, Ko HY, DiStasio RA Jr, Klein ML, Car R, Wu X.

Nat Chem. 2018 Apr;10(4):413-419. doi: 10.1038/s41557-018-0010-2. Epub 2018 Mar 12.

PMID:
29531374
9.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

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, DiStasio RA, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko HY, Kokalj A, Küçükbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen NL, Nguyen HV, Otero-de-la-Roza A, Paulatto L, Poncé S, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen AP, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S.

J Phys Condens Matter. 2017 Nov 22;29(46):465901. doi: 10.1088/1361-648X/aa8f79. Epub 2017 Oct 24.

10.

Ab initio theory and modeling of water.

Chen M, Ko HY, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R, Klein ML, Perdew JP, Wu X.

Proc Natl Acad Sci U S A. 2017 Oct 10;114(41):10846-10851. doi: 10.1073/pnas.1712499114. Epub 2017 Sep 25.

11.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

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, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko HY, Kokalj A, Küçükbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen NL, Nguyen HV, Otero-de-la-Roza A, Paulatto L, Poncé S, Giannozzi P, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen AP, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S.

J Phys Condens Matter. 2017 Sep 27. doi: 10.1088/1361-648X/aa8f79. [Epub ahead of print]

PMID:
28952966
12.

Measuring finite-range phase coherence in an optical lattice using Talbot interferometry.

Santra B, Baals C, Labouvie R, Bhattacherjee AB, Pelster A, Ott H.

Nat Commun. 2017 Jun 5;8:15601. doi: 10.1038/ncomms15601.

13.

In situ Characterization of Nanoparticles Using Rayleigh Scattering.

Santra B, Shneider MN, Car R.

Sci Rep. 2017 Jan 10;7:40230. doi: 10.1038/srep40230.

14.

Bistability in a Driven-Dissipative Superfluid.

Labouvie R, Santra B, Heun S, Ott H.

Phys Rev Lett. 2016 Jun 10;116(23):235302. doi: 10.1103/PhysRevLett.116.235302. Epub 2016 Jun 10.

PMID:
27341243
15.

Negative Differential Conductivity in an Interacting Quantum Gas.

Labouvie R, Santra B, Heun S, Wimberger S, Ott H.

Phys Rev Lett. 2015 Jul 31;115(5):050601. Epub 2015 Jul 27.

PMID:
26274404
16.

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

DiStasio RA Jr, Santra B, Li Z, Wu X, Car R.

J Chem Phys. 2014 Aug 28;141(8):084502. doi: 10.1063/1.4893377.

PMID:
25173016
17.

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

Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M.

J Chem Phys. 2013 Oct 21;139(15):154702. doi: 10.1063/1.4824481.

PMID:
24160528
18.

Precise determination of the unperturbed 8B neutrino spectrum.

Roger T, Büscher J, Bastin B, Kirsebom OS, Raabe R, Alcorta M, Äystö J, Borge MJ, Carmona-Gallardo M, Cocolios TE, Cruz J, Dendooven P, Fraile LM, Fynbo HO, Galaviz D, Gasques LR, Giri GS, Huyse M, Hyldegaard S, Jungmann K, Kruithof WL, Lantz M, Perea A, Riisager K, Saastamoinen A, Santra B, Shidling PD, Sohani M, Sørensen AJ, Tengblad O, Traykov E, van der Hoek DJ, Van Duppen P, Versolato OO, Wilschut HW.

Phys Rev Lett. 2012 Apr 20;108(16):162502. Epub 2012 Apr 18.

PMID:
22680713
19.

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

Santra B, Klimeš J, Alfè D, Tkatchenko A, Slater B, Michaelides A, Car R, Scheffler M.

Phys Rev Lett. 2011 Oct 28;107(18):185701. Epub 2011 Oct 25.

PMID:
22107644
20.

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

Carrasco J, Santra B, Klimeš J, Michaelides A.

Phys Rev Lett. 2011 Jan 14;106(2):026101. Epub 2011 Jan 11.

PMID:
21405241
21.

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

Santra B, Michaelides A, Scheffler M.

J Chem Phys. 2009 Sep 28;131(12):124509. doi: 10.1063/1.3236840.

PMID:
19791896
22.

Conjugate base of a secondary phosphine selenide [P(Se)(O(i)Pr)2]- as the bridging unit for the construction of heterometallic Fe(II)-Hg(II)/Cd(II) complexes.

Sarkar B, Wen SY, Wang JH, Chiou LS, Liao PK, Santra BK, Wang JC, Liu CW.

Inorg Chem. 2009 Jun 15;48(12):5129-40. doi: 10.1021/ic8024556.

PMID:
19408931
23.

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.

Santra B, Michaelides A, Fuchs M, Tkatchenko A, Filippi C, Scheffler M.

J Chem Phys. 2008 Nov 21;129(19):194111. doi: 10.1063/1.3012573.

PMID:
19026049
26.
27.

Coordination chemistry of Group 12 metals with phosphorodiselenoates: syntheses, structures and VT 31P NMR study of monomer-dimer exchange equilibrium.

Liu CW, Lobana TS, Santra BK, Hung CM, Liu HY, Liaw BJ, Wang JC.

Dalton Trans. 2006 Jan 28;(4):560-70. Epub 2005 Oct 25.

PMID:
16402142
28.
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32.

Syntheses, solid-state structures, and solution studies by VT 31P NMR of [Zn[Se2P(OEt)2]2] infinity and [Zn2[Se2P(OiPr)2]4].

Santra BK, Liaw BJ, Hung CM, Liu CW, Wang JC.

Inorg Chem. 2003 Dec 29;42(26):8866-71.

PMID:
14686868
33.

Ligand substitution in cubic clusters: surprising isolation of the cocrystallization products of Cu8(mu8-Se)[S2P(OEt)2]6 and Cu6[S2P(OEt)2]6.

Liu CW, Hung CM, Santra BK, Wang JC, Kao HM, Lin Z.

Inorg Chem. 2003 Dec 15;42(25):8551-6.

PMID:
14658912
34.
35.

Oxidative cleavage of DNA by a dipyridoquinoxaline copper(II) complex in the presence of ascorbic acid.

Santra BK, Reddy PA, Neelakanta G, Mahadevan S, Nethaji M, Chakravarty AR.

J Inorg Biochem. 2002 Apr 28;89(3-4):191-6.

PMID:
12062122
36.

Structural model for the Cu(B) site of dopamine beta-hydroxylase: crystal structure of a copper(II) complex showing N(3)OS coordination with an axial sulfur ligation.

Santra BK, Reddy PA, Nethaji M, Chakravarty AR.

Inorg Chem. 2002 Mar 11;41(5):1328-32. No abstract available. Erratum in: Inorg Chem. 2002 Aug 12;41(16):4304..

PMID:
11874373
37.

Polyadenylation and control of neuroendocrine gene expression.

Santra B, Carter DA.

Front Horm Res. 1999;25:122-40. Review. No abstract available.

PMID:
10941405

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