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Items: 1 to 20 of 111

1.

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
2.

First example of multi-scale reverse Monte Carlo modeling for small-angle scattering experimental data using reverse mapping from coarse-grained particles to atoms.

Hagita K, McGreevy RL, Arai T, Inui M, Matsuda K, Tamura K.

J Phys Condens Matter. 2010 Oct 13;22(40):404215. doi: 10.1088/0953-8984/22/40/404215. Epub 2010 Sep 22.

PMID:
21386576
3.

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
4.

RMCSANS--modelling the inter-particle term of small angle scattering data via the reverse Monte Carlo method.

Gereben O, Pusztai L, McGreevy RL.

J Phys Condens Matter. 2010 Oct 13;22(40):404216. doi: 10.1088/0953-8984/22/40/404216. Epub 2010 Sep 22.

PMID:
21386577
5.

Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method.

Jain SK, Pellenq RJ, Pikunic JP, Gubbins KE.

Langmuir. 2006 Nov 21;22(24):9942-8.

PMID:
17106983
6.

The liquid structure of tetrachloroethene: molecular dynamics simulations and reverse Monte Carlo modeling with interatomic potentials.

Gereben O, Pusztai L.

J Chem Phys. 2013 Oct 28;139(16):164509. doi: 10.1063/1.4826320.

PMID:
24182051
7.

Modeling the atomic structure of an amorphous NiZr(3) alloy by anomalous wide angle x-ray scattering and reverse Monte Carlo simulation.

de Lima JC, Raoux D, Charriere Y, Maurer M.

J Phys Condens Matter. 2008 Mar 19;20(11):115103. doi: 10.1088/0953-8984/20/11/115103. Epub 2008 Feb 20.

PMID:
21694217
9.

Conformational analysis of bis(methylthio)methane and diethyl sulfide molecules in the liquid phase: reverse Monte Carlo studies using classical interatomic potential functions.

Gereben O, Pusztai L.

J Phys Condens Matter. 2013 Nov 13;25(45):454201. doi: 10.1088/0953-8984/25/45/454201. Epub 2013 Oct 18.

PMID:
24140876
11.

A comparison of neighbor search algorithms for large rigid molecules.

Artemova S, Grudinin S, Redon S.

J Comput Chem. 2011 Oct;32(13):2865-77. doi: 10.1002/jcc.21868. Epub 2011 Jul 5.

PMID:
21732392
12.

Reverse Monte Carlo modeling of amorphous structures in phase-change In0.21Sb0.79 thin film.

Arai T, Tani K, McGreevy RL.

J Phys Condens Matter. 2010 Oct 13;22(40):404204. doi: 10.1088/0953-8984/22/40/404204. Epub 2010 Sep 22.

PMID:
21386565
13.

hybridMANTIS: a CPU-GPU Monte Carlo method for modeling indirect x-ray detectors with columnar scintillators.

Sharma D, Badal A, Badano A.

Phys Med Biol. 2012 Apr 21;57(8):2357-72. doi: 10.1088/0031-9155/57/8/2357. Epub 2012 Apr 2.

PMID:
22469917
14.

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
15.

Optimization of partial multicanonical molecular dynamics simulations applied to an alanine dipeptide in explicit water solvent.

Okumura H.

Phys Chem Chem Phys. 2011 Jan 7;13(1):114-26. doi: 10.1039/c0cp00371a. Epub 2010 Oct 29.

PMID:
21038036
16.

An approach towards understanding the structure of complex molecular systems: the case of lower aliphatic alcohols.

Vrhovšek A, Gereben O, Pothoczki S, Tomšič M, Jamnik A, Kohara S, Pusztai L.

J Phys Condens Matter. 2010 Oct 13;22(40):404214. doi: 10.1088/0953-8984/22/40/404214. Epub 2010 Sep 22.

PMID:
21386575
17.

Oxygen-oxygen correlations in liquid water: addressing the discrepancy between diffraction and extended x-ray absorption fine-structure using a novel multiple-data set fitting technique.

Wikfeldt KT, Leetmaa M, Mace A, Nilsson A, Pettersson LG.

J Chem Phys. 2010 Mar 14;132(10):104513. doi: 10.1063/1.3330752.

PMID:
20232977
18.

Monte Carlo spreadsheet modeling of stable isotope biosynthesis.

Masterson TM, Kelleher JK.

Comput Biol Med. 1996 Sep;26(5):429-37.

PMID:
8889340
19.
20.

Efficient simultaneous reverse Monte Carlo modeling of pair-distribution functions and extended x-ray-absorption fine structure spectra of crystalline disordered materials.

Németh K, Chapman KW, Balasubramanian M, Shyam B, Chupas PJ, Heald SM, Newville M, Klingler RJ, Winans RE, Almer JD, Sandi G, Srajer G.

J Chem Phys. 2012 Feb 21;136(7):074105. doi: 10.1063/1.3684547.

PMID:
22360234

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