RMC References |
The links and bibliography
references below form a very subjective selection.
Unfortunately, the Studsvik web sites are not available any more as the
facility was closed done. ISIS
has an RMC-related web site, but as far as I know it does not contain collected
references of RMC.
Suggestions for additional websites or
papers are warmly welcome!
Links to RMC-related websites: |
·
Pages
on Fluoride glass Structures by Armel le bail.
RMC publications: |
·
McGreevy,
R.L., Pusztai, L. (1988) Reverse Monte Carlo
simulation: a new technique for the determination of disordered structures,
Molec. Simul. 1, 359- 367.
·
Pusztai,
L. (1998) Structural modelling using the reverse
Monte Carlo technique: Application to amorphous semiconductors J.
Non-Cryst. Sol. 227-230, 88-95
·
McGreevy,
R.L. (2001) Reverse Monte Carlo modelling, J.
Phys.: Cond. Matter 13, R877-R913.
·
Evrard,
G., Pusztai, L. (2005) Reverse
Monte Carlo modeling of the structure of disordered materials with RMC++: a new
implementation of the algorithm in C++. J. Phys.:
Cond. Matter. 17, S1-S13.
·
Gereben,
O., Jóvári, P., Temleitner, L., Pusztai, L. (2007) A new version of the RMC++ Reverse Monte Carlo programme,
aimed at investigating the structure of covalent glasses, Journal of
Optoelectronics and Advanced Materials, 9, 3021-3027.
·
Gereben O., Pusztai,
L. (2011) Extension of the invariant environment refinement
technique + reverse Monte Carlo method of structural modelling for interpreting
experimental structure factors: The cases of amorphous silicon, phosphorus, and
liquid argon; J. Chem. Phys., 135, 084111.
·
Gereben O., Pusztai, L. (2012): RMC_POT, a computer code for Reverse Monte Carlo modeling
the structure of disordered systems containing molecules of arbitrary
complexity; J. of Comp. Chem. 33, 2285-2291, DOI: 10.1002/jcc.23058.
·
Howe,
M.A., McGreevy, R.L. (1991) Determination of three
body correlations in liquids by RMC modelling of diffraction data. I.
Theoretical tests, Phys. Chem. Liq. 24, 1-12.
·
Pusztai,
L., Gereben, O., Baranyai, A. (1994) Some remarks on the measured structure factor, Physica
Scripta, T57, 69-71.
·
Gereben, O., Pusztai,
L. (2014) Understanding the structure of molecular
liquids via combinations of molecular dynamics simulations and Reverse Monte
Carlo modeling: Handling information deficiency, J. Non-Cryst. Solids 407, 213–219, http://dx.doi.org/10.1016/j.jnoncrysol.2014.08.047
·
Pusztai,
L., McGreevy, R.L. (1997) RMC: introduction of a new
type of constraint for molecular systems and network glasses, Studsvik NFL Annual Report for 1996, OTH
:21.
·
Jóvári,
P., Mészáros, Gy., Pusztai, L., Sváb,
E. (2001) The structure of liquid tetrachlorides
CCl4, SiCl4, GeCl4, TiCl4, VCl4 and SnCl4, J. Chem. Phys. 114,
8082-8090.
·
McGreevy,
R.L., Pusztai, L. (1990) The structure of molten salts, Proc. Roy. Soc. London A 430, 241-260.
·
Howe,
M.A., McGreevy, R.L., Pusztai, L., Borzsák, I. (1993)
Determination of 3 body correlations in simple
liquids by RMC modelling of diffraction data. 2. Elemental liquids, Phys.
Chem. Liq. 25, 205-241.
·
Gereben,
O. and L Pusztai, L. (1994) Structure of amorphous
semiconductors: Reverse Monte Carlo studies on a-C, a-Si and a-Ge, Phys.
Rev. B, 50, 14136- 14143.
·
Pusztai,
L., McGreevy, R.L. (1997) The structure of liquid CCl4, Mol. Phys. 90,
533-540.
·
Pusztai,
L. (1999) On the partial pair correlation functions of liquid water,
Phys. Rev. B 60, 11851-11854.
·
Jóvári, P., Kaban,
I., Steiner, J., Beuneu, B., Schöps,
A., Webb, A. (2008) Local order in amorphous
Ge2Sb2Te5 and GeSb2Te4 Phys. Rev.
B 77, 035202 https://doi.org/10.1103/PhysRevB.77.035202
·
Vrhovsek , A., Gereben,
O., Pothoczki, Sz., Tomsic, M., Jamnik, A., Kohara, S., Pusztai, L., (2010) The
approach towards understanding the structure of complex molecular systems: the
case of lower aliphatic alcohols, J. Phys: Condens.
Matter 22, 404214/1-9.
·
Mile, V., Gereben,
O., Kohara, S., Pusztai, L. (2010) On the structure of aqueous cesium bromide solutions:
diffraction experiments, molecular dynamics simulations and Reverse Monte Carlo
modeling, J. Mol. Liq. 157, pp. 36-42.
·
Vrhovšek, A., Gereben, O., Jamnik, A., Pusztai, L.
(2011) Hydrogen Bonding and Molecular Aggregates in
Liquid Methanol, Ethanol and Propanol, J. Phys. Chem
B; 115, 13473-13488.
·
Gereben, O., Kohara, S., Pusztai, L. (2012) The
liquid structure of some food aromas: Joint X-ray diffraction, all-atom
Molecular Dynamics and reverse Monte Carlo investigations of dimethyl sulfide,
dimethyl disulfide and dimethyl trisulfide; J.
Mol. Liq., 169, 63-73.
·
Gereben, O., Pusztai,
L. (2012) : Molecular Conformations and the Liquid
Structure in Bis(methylthio)methane
and Diethyl Sulfide: Diffraction Experiments vs. Molecular Dynamics Simulations: J. Phys. Chem. B 116,
9114-9121.
·
Mile, V., Gereben,
O., Kohara, S., Pusztai, L. (2012): On the structure of aqueous cesium fluoride and cesium
iodide solutions: diffraction experiment, molecular dynamics simulations and
reverse Monte Carlo modeling; J. Phys. Chem. B 116,
9758−9767.
·
Pethes,
I., Jóvári, P., Michalik,
S., Wagner, T., Prokop, V., Kaban, I., Száraz, D., Hannon, A., Krbal, M.
(2023) Short range order and topology of binary Ge-S
glasses J. Alloys Compds. 936,
168170 https://doi.org/10.1016/j.jallcom.2022.168170
·
Gereben, O., Pusztai, L.: (2012) RMC_POT, a computer
code for Reverse Monte Carlo modeling the structure of disordered systems
containing molecules of arbitrary complexity; J. of Comp. Chem. 33, 2285-2291, DOI: 10.1002/jcc.23058.
·
Gereben, O., Pusztai, L.: (2012) Molecular Conformations and the Liquid Structure in Bis(methylthio)methane and Diethyl Sulfide: Diffraction
Experiments vs. Molecular Dynamics simulations: J. Phys. Chem. B
116, 9114-9121.
·
Gereben, O., Pusztai, L.: (2013) Conformational analysis of bis(methylthio)methane and diethyl sulfide
molecules in the liquid phase: reverse Monte Carlo studies using classical
interatomic potential functions; J. Phys. Condens. Matter 25, 454201.
·
Gereben, O., Pusztai, L.: (2013) The liquid structure of tetrachloroethene: Molecular dynamics simulations and
reverse Monte Carlo modeling with interatomic potentials; J. Chem Phys, 139, 164509.DOI: 10.1063/1.4826320.
·
Gereben, O., Petkov, V.: (2013) Reverse Monte Carlo study of spherical
sample under non-periodic boundary conditions: the structure of Ru
nanoparticles based on x-ray diffraction data; J. Phys. Condens. Matter 25, 454211
Last modified 04/02/2023 by Orsolya
Gereben