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Similar articles for PubMed (Select 24945733)

1.

Structural modeling of Ge6.25As32.5Se61.25 using a combination of reverse Monte Carlo and Ab initio molecular dynamics.

Opletal G, Drumm DW, Wang RP, Russo SP.

J Phys Chem A. 2014 Jul 3;118(26):4790-6. doi: 10.1021/jp5017856. Epub 2014 Jun 19.

PMID:
24945733
2.

On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study.

Chen J, Ren X, Li XZ, Alfè D, Wang E.

J Chem Phys. 2014 Jul 14;141(2):024501. doi: 10.1063/1.4886075.

PMID:
25028021
3.

Reverse Monte Carlo modeling of ion conducting network glasses: an evaluation based on molecular dynamics simulations.

Müller CR, Kathriarachchi V, Schuch M, Maass P, Petkov VG.

Phys Chem Chem Phys. 2010 Sep 21;12(35):10444-51. doi: 10.1039/c003472j. Epub 2010 Jun 28.

PMID:
20585683
4.

Hydrogen bonding and molecular aggregates in liquid methanol, ethanol, and 1-propanol.

Vrhovšek A, Gereben O, Jamnik A, Pusztai L.

J Phys Chem B. 2011 Nov 24;115(46):13473-88. doi: 10.1021/jp206665w. Epub 2011 Oct 25.

PMID:
21916497
6.

Macromolecular crowding: chemistry and physics meet biology (Ascona, Switzerland, 10-14 June 2012).

Foffi G, Pastore A, Piazza F, Temussi PA.

Phys Biol. 2013 Aug 2;10(4):040301. [Epub ahead of print]

PMID:
23912807
7.

The role and perspective of ab initio molecular dynamics in the study of biological systems.

Carloni P, Rothlisberger U, Parrinello M.

Acc Chem Res. 2002 Jun;35(6):455-64. Review.

PMID:
12069631
8.

Bonding trends within ternary isocoordinate chalcogenide glasses Ge(x)As(y)Se(1-x-y).

Opletal G, Wang RP, Russo SP.

Phys Chem Chem Phys. 2013 Apr 7;15(13):4582-8. doi: 10.1039/c3cp43364a.

PMID:
23420396
9.

Materials modeling by design: applications to amorphous solids.

Biswas P, Tafen DN, Inam F, Cai B, Drabold DA.

J Phys Condens Matter. 2009 Feb 25;21(8):084207. doi: 10.1088/0953-8984/21/8/084207. Epub 2009 Jan 30.

PMID:
21817359
10.

Free energy perturbation study of water dimer dissociation kinetics.

Ming Y, Lai G, Tong C, Wood RH, Doren DJ.

J Chem Phys. 2004 Jul 8;121(2):773-7.

PMID:
15260604
11.

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
12.

RMC_POT: a computer code for reverse Monte Carlo modeling the structure of disordered systems containing molecules of arbitrary complexity.

Gereben O, Pusztai L.

J Comput Chem. 2012 Nov 5;33(29):2285-91. doi: 10.1002/jcc.23058. Epub 2012 Jul 10.

PMID:
22782785
13.

Many-body optimization using an ab initio monte carlo method.

Haubein NC, McMillan SA, Broadbelt LJ.

J Chem Inf Comput Sci. 2003 Jan-Feb;43(1):68-74.

PMID:
12546540
14.

Principles, challenges and advances in ab initio protein structure prediction.

Jothi A.

Protein Pept Lett. 2012 Nov;19(11):1194-204.

PMID:
22587787
15.

Investigation of polarization effects in the gramicidin A channel from ab initio molecular dynamics simulations.

Timko J, Kuyucak S.

J Chem Phys. 2012 Nov 28;137(20):205106. doi: 10.1063/1.4768247.

PMID:
23206041
16.

The First Eighteen Years of Reverse Monte Carlo Modelling, a workshop held in Budapest, Hungary (28-30th September 2006).

Keen DA, Pusztai L.

J Phys Condens Matter. 2007 Aug 22;19(33):330301. doi: 10.1088/0953-8984/19/33/330301. Epub 2007 Jul 4.

PMID:
21694123
17.

A combined molecular dynamics+quantum mechanics method for investigation of dynamic effects on local surface structures.

Herschend B, Baudin M, Hermansson K.

J Chem Phys. 2004 Mar 8;120(10):4939-48.

PMID:
15267356
18.

Dynamical effects in ab initio NMR calculations: classical force fields fitted to quantum forces.

Robinson M, Haynes PD.

J Chem Phys. 2010 Aug 28;133(8):084109. doi: 10.1063/1.3474573.

PMID:
20815562
19.

Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo.

Parsons N, Levin DA, van Duin AC, Zhu T.

J Chem Phys. 2014 Dec 21;141(23):234307. doi: 10.1063/1.4903782.

PMID:
25527935
20.

Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity.

Castro-Palacios JC, Rubayo-Soneira J, Ishii K, Yamashita K.

J Chem Phys. 2007 Apr 7;126(13):134315.

PMID:
17430040
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