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Items: 1 to 50 of 145

1.

Reliable and practical computational description of molecular crystal polymorphs.

Hoja J, Ko HY, Neumann MA, Car R, DiStasio RA Jr, Tkatchenko A.

Sci Adv. 2019 Jan 11;5(1):eaau3338. doi: 10.1126/sciadv.aau3338. eCollection 2019 Jan.

2.

Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2.

Calegari Andrade MF, Ko HY, Car R, Selloni A.

J Phys Chem Lett. 2018 Dec 6;9(23):6716-6721. doi: 10.1021/acs.jpclett.8b03103. Epub 2018 Nov 12.

PMID:
30388372
3.

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
4.

DeePCG: Constructing coarse-grained models via deep neural networks.

Zhang L, Han J, Wang H, Car R, E W.

J Chem Phys. 2018 Jul 21;149(3):034101. doi: 10.1063/1.5027645.

PMID:
30037247
5.

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics.

Zhang L, Han J, Wang H, Car R, E W.

Phys Rev Lett. 2018 Apr 6;120(14):143001. doi: 10.1103/PhysRevLett.120.143001.

PMID:
29694129
6.

Comment on "The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water" [I and II: J. Chem. Phys. 135, 134503 (2011); J. Chem. Phys. 138, 214504 (2013)].

Palmer JC, Haji-Akbari A, Singh RS, Martelli F, Car R, Panagiotopoulos AZ, Debenedetti PG.

J Chem Phys. 2018 Apr 7;148(13):137101. doi: 10.1063/1.5029463. No abstract available.

PMID:
29626877
7.

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
8.

Large-Scale Structure and Hyperuniformity of Amorphous Ices.

Martelli F, Torquato S, Giovambattista N, Car R.

Phys Rev Lett. 2017 Sep 29;119(13):136002. doi: 10.1103/PhysRevLett.119.136002. Epub 2017 Sep 29.

PMID:
29341697
9.

Variational Approach to Monte Carlo Renormalization Group.

Wu Y, Car R.

Phys Rev Lett. 2017 Dec 1;119(22):220602. doi: 10.1103/PhysRevLett.119.220602. Epub 2017 Nov 28.

PMID:
29286777
10.

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.

11.

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.

12.

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
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.

Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes.

Mo Y, Tian G, Car R, Staroverov VN, Scuseria GE, Tao J.

J Chem Phys. 2016 Dec 21;145(23):234306. doi: 10.1063/1.4971853.

PMID:
28010100
15.

A well-scaling natural orbital theory.

Gebauer R, Cohen MH, Car R.

Proc Natl Acad Sci U S A. 2016 Nov 15;113(46):12913-12918. Epub 2016 Nov 1.

16.

Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model.

Chen CC, Muechler L, Car R, Neupert T, Maciejko J.

Phys Rev Lett. 2016 Aug 26;117(9):096405. doi: 10.1103/PhysRevLett.117.096405. Epub 2016 Aug 25.

PMID:
27610869
17.

Density functional theory: Fixing Jacob's ladder.

Car R.

Nat Chem. 2016 Aug 24;8(9):820-1. doi: 10.1038/nchem.2605. No abstract available.

PMID:
27554405
18.

Report on the sixth blind test of organic crystal structure prediction methods.

Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA Jr, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CR.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1.

19.

Palmer et al. reply.

Palmer JC, Martelli F, Liu Y, Car R, Panagiotopoulos AZ, Debenedetti PG.

Nature. 2016 Mar 10;531(7593):E2-3. doi: 10.1038/nature16540. No abstract available.

PMID:
26961661
20.

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.

Blood-Forsythe MA, Markovich T, DiStasio RA Jr, Car R, Aspuru-Guzik A.

Chem Sci. 2016 Mar 1;7(3):1712-1728. doi: 10.1039/c5sc03234b. Epub 2015 Oct 27.

21.

The phase diagram of high-pressure superionic ice.

Sun J, Clark BK, Torquato S, Car R.

Nat Commun. 2015 Aug 28;6:8156. doi: 10.1038/ncomms9156.

22.

Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional.

Ferri N, DiStasio RA Jr, Ambrosetti A, Car R, Tkatchenko A.

Phys Rev Lett. 2015 May 1;114(17):176802. Epub 2015 Apr 27.

PMID:
25978248
23.

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
24.

Metastable liquid-liquid transition in a molecular model of water.

Palmer JC, Martelli F, Liu Y, Car R, Panagiotopoulos AZ, Debenedetti PG.

Nature. 2014 Jun 19;510(7505):385-8. doi: 10.1038/nature13405.

PMID:
24943954
25.

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
26.

Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in water.

Sit PH, Car R, Cohen MH, Selloni A.

Proc Natl Acad Sci U S A. 2013 Feb 5;110(6):2017-22. doi: 10.1073/pnas.1215149110. Epub 2013 Jan 22.

27.
28.

Enhanced thermal decomposition of nitromethane on functionalized graphene sheets: ab initio molecular dynamics simulations.

Liu LM, Car R, Selloni A, Dabbs DM, Aksay IA, Yetter RA.

J Am Chem Soc. 2012 Nov 21;134(46):19011-6. doi: 10.1021/ja3058277. Epub 2012 Nov 12.

PMID:
23101732
29.

Accurate and efficient method for many-body van der Waals interactions.

Tkatchenko A, DiStasio RA Jr, Car R, Scheffler M.

Phys Rev Lett. 2012 Jun 8;108(23):236402. Epub 2012 Jun 7.

PMID:
23003978
30.

Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data.

Flammini D, Pietropaolo A, Senesi R, Andreani C, McBride F, Hodgson A, Adams MA, Lin L, Car R.

J Chem Phys. 2012 Jan 14;136(2):024504. doi: 10.1063/1.3675838.

PMID:
22260600
31.

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
32.

Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations.

Sit PH, Car R, Cohen MH, Selloni A.

Inorg Chem. 2011 Oct 17;50(20):10259-67. doi: 10.1021/ic2013107. Epub 2011 Sep 16.

PMID:
21923086
33.

Oxidation state changes and electron flow in enzymatic catalysis and electrocatalysis through Wannier-function analysis.

Sit PH, Zipoli F, Chen J, Car R, Cohen MH, Selloni A.

Chemistry. 2011 Oct 17;17(43):12136-43. doi: 10.1002/chem.201101916. Epub 2011 Sep 9.

PMID:
21905140
34.

Theoretical Design by First Principles Molecular Dynamics of a Bioinspired Electrode-Catalyst System for Electrocatalytic Hydrogen Production from Acidified Water.

Zipoli F, Car R, Cohen MH, Selloni A.

J Chem Theory Comput. 2010 Nov 9;6(11):3490-502. doi: 10.1021/ct100319b.

PMID:
26617099
35.

Displaced path integral formulation for the momentum distribution of quantum particles.

Lin L, Morrone JA, Car R, Parrinello M.

Phys Rev Lett. 2010 Sep 10;105(11):110602. Epub 2010 Sep 9.

PMID:
20867559
36.

X-ray absorption signatures of the molecular environment in water and ice.

Chen W, Wu X, Car R.

Phys Rev Lett. 2010 Jul 2;105(1):017802. Epub 2010 Jun 30.

PMID:
20867480
37.

From ab initio onwards. Interview by Fabio Pulizzi.

Car R.

Nat Mater. 2010 Sep;9(9):694-5. doi: 10.1038/nmat2831. No abstract available.

PMID:
20733601
38.

Simulation of electrocatalytic hydrogen production by a bioinspired catalyst anchored to a pyrite electrode.

Zipoli F, Car R, Cohen MH, Selloni A.

J Am Chem Soc. 2010 Jun 30;132(25):8593-601. doi: 10.1021/ja910694p.

PMID:
20521790
39.

Controlling the nonequilibrium interlayer exchange coupling in asymmetric magnetic tunnel junctions.

Tang YH, Kioussis N, Kalitsov A, Butler WH, Car R.

Phys Rev Lett. 2009 Jul 31;103(5):057206. Epub 2009 Jul 31.

PMID:
19792533
40.

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch RM.

J Phys Condens Matter. 2009 Sep 30;21(39):395502. doi: 10.1088/0953-8984/21/39/395502. Epub 2009 Sep 1.

PMID:
21832390
41.

Hydrogen production by the naked active site of the di-iron hydrogenases in water.

Zipoli F, Car R, Cohen MH, Selloni A.

J Phys Chem B. 2009 Oct 1;113(39):13096-106. doi: 10.1021/jp9059328.

PMID:
19737003
42.

Tunneling and delocalization effects in hydrogen bonded systems: a study in position and momentum space.

Morrone JA, Lin L, Car R.

J Chem Phys. 2009 May 28;130(20):204511. doi: 10.1063/1.3142828.

PMID:
19485461
43.

Charge transfer in partition theory.

Cohen MH, Wasserman A, Car R, Burke K.

J Phys Chem A. 2009 Mar 12;113(10):2183-92. doi: 10.1021/jp807967e.

PMID:
19215125
44.

Bending properties of single functionalized graphene sheets probed by atomic force microscopy.

Schniepp HC, Kudin KN, Li JL, Prud'homme RK, Car R, Saville DA, Aksay IA.

ACS Nano. 2008 Dec 23;2(12):2577-84. doi: 10.1021/nn800457s.

PMID:
19206294
45.

Mechanism of H2 production by the [FeFe]H subcluster of di-iron hydrogenases: implications for abiotic catalysts.

Sbraccia C, Zipoli F, Car R, Cohen MH, Dismukes GC, Selloni A.

J Phys Chem B. 2008 Oct 23;112(42):13381-90. doi: 10.1021/jp803657b. Epub 2008 Oct 1.

PMID:
18826265
46.

Nuclear quantum effects in water.

Morrone JA, Car R.

Phys Rev Lett. 2008 Jul 4;101(1):017801. Epub 2008 Jul 1.

PMID:
18764152
47.

Tunneling conductance of amine-linked alkyl chains.

Prodan E, Car R.

Nano Lett. 2008 Jun;8(6):1771-7. doi: 10.1021/nl8012133. Epub 2008 May 20.

PMID:
18489169
48.

Why are water-hydrophobic interfaces charged?

Kudin KN, Car R.

J Am Chem Soc. 2008 Mar 26;130(12):3915-9. doi: 10.1021/ja077205t. Epub 2008 Mar 1.

PMID:
18311970
49.

Dynamical optimization for partition theory.

Cohen MH, Car R.

J Phys Chem A. 2008 Jan 24;112(3):571-5. Epub 2007 Dec 28.

PMID:
18161955
50.

Raman spectra of graphite oxide and functionalized graphene sheets.

Kudin KN, Ozbas B, Schniepp HC, Prud'homme RK, Aksay IA, Car R.

Nano Lett. 2008 Jan;8(1):36-41. Epub 2007 Dec 22.

PMID:
18154315

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