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Items: 1 to 20 of 101

1.

DFT-derived reactive potentials for the simulation of activated processes: the case of CdTe and CdTe:S.

Hu XL, Ciaglia R, Pietrucci F, Gallet GA, Andreoni W.

J Phys Chem B. 2014 Jun 19;118(24):6531-8. doi: 10.1021/jp412808m. Epub 2014 Mar 31.

PMID:
24611894
2.

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).

Hafner J.

J Phys Condens Matter. 2008 Feb 13;20(6):060301. doi: 10.1088/0953-8984/20/06/060301. Epub 2008 Jan 24.

PMID:
21693862
3.

Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching.

Izvekov S, Parrinello M, Burnham CJ, Voth GA.

J Chem Phys. 2004 Jun 15;120(23):10896-913.

PMID:
15268120
4.
5.
6.

Ab initio based multiscale modeling of alloy surface segregation.

Kwak H, Shin YK, van Duin AC, Vasenkov AV.

J Phys Condens Matter. 2012 Dec 5;24(48):485006. doi: 10.1088/0953-8984/24/48/485006. Epub 2012 Nov 1.

PMID:
23114706
7.

A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co(2+).

Spezia R, Duvail M, Vitorge P, Cartailler T, Tortajada J, Chillemi G, D'Angelo P, Gaigeot MP.

J Phys Chem A. 2006 Dec 7;110(48):13081-8.

PMID:
17134169
8.

Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics.

Marsalek O, Uhlig F, VandeVondele J, Jungwirth P.

Acc Chem Res. 2012 Jan 17;45(1):23-32. doi: 10.1021/ar200062m. Epub 2011 Sep 7.

PMID:
21899274
9.

The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.

Maupin CM, Aradi B, Voth GA.

J Phys Chem B. 2010 May 27;114(20):6922-31. doi: 10.1021/jp1010555.

PMID:
20426461
10.

Ab initio based polarizable force field parametrization.

Masia M.

J Chem Phys. 2008 May 14;128(18):184107. doi: 10.1063/1.2919161.

PMID:
18532799
11.
12.

Accuracy of existing atomic potentials for the CdTe semiconductor compound.

Ward DK, Zhou XW, Wong BM, Doty FP, Zimmerman JA.

J Chem Phys. 2011 Jun 28;134(24):244703. doi: 10.1063/1.3596746.

PMID:
21721653
13.

Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

Hafner J.

J Comput Chem. 2008 Oct;29(13):2044-78. doi: 10.1002/jcc.21057.

PMID:
18623101
14.

Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.

Atta-Fynn R, Bylaska EJ, Schenter GK, de Jong WA.

J Phys Chem A. 2011 May 12;115(18):4665-77. doi: 10.1021/jp201043f. Epub 2011 Apr 18.

PMID:
21500828
15.

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach.

Kühne TD, Krack M, Parrinello M.

J Chem Theory Comput. 2009 Feb 10;5(2):235-41. doi: 10.1021/ct800417q. Epub 2009 Jan 9.

PMID:
26610101
16.

Structural phase transition of CdTe: an ab initio study.

Alptekin S.

J Mol Model. 2013 Jan;19(1):421-6. doi: 10.1007/s00894-012-1568-z. Epub 2012 Sep 2.

PMID:
22940875
17.
18.

Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry.

Miller Y, Thomas JL, Kemp DD, Finlayson-Pitts BJ, Gordon MS, Tobias DJ, Gerber RB.

J Phys Chem A. 2009 Nov 19;113(46):12805-14. doi: 10.1021/jp9070339.

PMID:
19817362
19.
20.

Nature of Zr-monosubstituted monomeric and dimeric polyoxometalates in water solution at different pH conditions: static density functional theory calculations and dynamic simulations.

Jiménez-Lozano P, Carbó JJ, Chaumont A, Poblet JM, Rodríguez-Fortea A, Wipff G.

Inorg Chem. 2014 Jan 21;53(2):778-86. doi: 10.1021/ic401999r. Epub 2013 Dec 24.

PMID:
24364825

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