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Hybrid Approaches to Coarse-Graining using the VOTCA Package: Liquid HexaneRÜHLE, Victor; JUNGHANS, Christoph.Macromolecular theory and simulations. 2011, Vol 20, Num 7, pp 472-477, issn 1022-1344, 6 p.Article
An asymmetric model for water structureSOPER, A. K.Journal of physics. Condensed matter (Print). 2005, Vol 17, Num 45, pp S3273-S3282, issn 0953-8984Conference Paper
Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processorsUHLHERR, Alfred; LEAK, Stephen J; ADAM, Nadia E et al.Computer physics communications. 2002, Vol 144, Num 1, pp 1-22, issn 0010-4655Article
Computer modelling of liquid salts RbBr, CuCl, CuBr, CuI and AgBrBELASHCHENKO, D. K; OSTROVSKI, O. I.Calphad. 2002, Vol 26, Num 4, pp 523-538, issn 0364-5916, 16 p.Article
Structures of neat and hydrated 1-octanol from computer simulationsMACCALLUM, Justin L; TIELEMAN, D. Peter.Journal of the American Chemical Society. 2002, Vol 124, Num 50, pp 15085-15093, issn 0002-7863, 9 p.Article
LUDWIG : A parallel Lattice-Boltzmann code for complex fluidsDESPLAT, Jean-Christophe; PAGONABARRAGA, Ignacio; BLADON, Peter et al.Computer physics communications. 2001, Vol 134, Num 3, pp 273-290, issn 0010-4655Article
Using Situs for the registration of protein structures with low-resolution bead models from X-ray solution scatteringWRIGGERS, Willy; CHACON, Pablo.Journal of applied crystallography. 2001, Vol 34, pp 773-776, issn 0021-8898, 6Article
Comparison between the structures of liquid water and (high- and low-density) amorphous icePUSZTAI, L.PCCP. Physical chemistry chemical physics (Print). 2000, Vol 2, Num 12, pp 2703-2706, issn 1463-9076Article
Structural and rheological properties of n-decane confined between graphite surfacesBALASUNDARAM, R; SHAOYI JIANG; BELAK, J et al.Chemical engineering journal (1996). 1999, Vol 74, Num 1-2, pp 117-127, issn 1385-8947Article
Separation of the partial structure factors in molten copper halides and derivation of dielectric constantsSHIRAKAWA, Y; SAITO, M; ARAI, Y et al.Physics and chemistry of liquids Print. 1998, Vol 36, Num 1, pp 1-16, issn 0031-9104Article
Phase separation in liquid Li-Na alloys by an ab initio molecular-dynamics simulationSENDA, Y; SHIMOJO, F; HOSHINO, K et al.Journal of the Physical Society of Japan. 1998, Vol 67, Num 8, pp 2753-2757, issn 0031-9015Article
Water clusters : ClustersLIU, K; CRUZAN, J. D; SAYKALLY, R. J et al.Science (Washington, D.C.). 1996, Vol 271, Num 5251, pp 929-933, issn 0036-8075Article
Bridge over troubled water : the apparent discrepancy between simulated and experimental non-ambient water structureSOPER, A. K.Journal of physics. Condensed matter (Print). 1996, Vol 8, Num 47, pp 9263-9267, issn 0953-8984Conference Paper
The structure and properties of diatomic liquidYOGI, T.Journal of the Physical Society of Japan. 1995, Vol 64, Num 8, pp 2886-2897, issn 0031-9015Article
Inherent structure switching patterns for glass-forming liquidsSTILLINGER, F. H.Computational materials science. 1995, Vol 4, Num 4, pp 383-385, issn 0927-0256Conference Paper
Effective intermolecular potential energy function: hydrogen-bonded structure of waterKARMAKAR, A. K; JOARDER, R. N.Physics letters. A. 1994, Vol 190, Num 5-6, pp 480-482, issn 0375-9601Article
Poly-anions in liquid CsPb : an ab initio molecular-dynamics simulationDE WIJS, G. A; PASTORE, G; SELLONI, A et al.Europhysics letters (Print). 1994, Vol 27, Num 9, pp 667-672, issn 0295-5075Article
Properties of supercritical water : an ab initio simulationFOIS, E. S; SPRIK, M; PARRINELLO, M et al.Chemical physics letters. 1994, Vol 223, Num 5-6, pp 411-415, issn 0009-2614Article
Semiempirical fragment self-consistent field Monte Carlo simulations for liquid chlorosilanesTOTH, G; GEREBEN, O; NARAY-SZABO, G et al.Journal of molecular structure. Theochem. 1994, Vol 313, Num 1, pp 165-172, issn 0166-1280Article
Picosecond dynamics of simple monosaccharides as probed by NMR and molecular dynamics simulationsHAJDUK, P. J; HORITA, D. A; LERNER, L. E et al.Journal of the American Chemical Society. 1993, Vol 115, Num 20, pp 9196-9201, issn 0002-7863Article
Roto-translational motion in liquid water and its structural implicationSVISHCHEV, I. M; KUSALIK, P. G.Chemical physics letters. 1993, Vol 215, Num 6, pp 596-600, issn 0009-2614Article
Simulation of site-site soft-core liquid crystal modelsPAOLINI, G. V; CICCOTTI, G; FERRARIO, M et al.Molecular physics (Print). 1993, Vol 80, Num 2, pp 297-312, issn 0026-8976Article
Spectral exponents of enstrophy cascade in stationary two-dimensional homogeneous turbulenceBORUE, V.Physical review letters. 1993, Vol 71, Num 24, pp 3967-3970, issn 0031-9007Article
Effect of the interaction potential on the structure and properties of computer-simulated amorphous structuresKASHIRIN, V. B; KOZLOV, E. V.Physics of metals and metallography. 1993, Vol 76, Num 1, pp 10-16, issn 0031-918XArticle
Dynamical arrest of electron transfer reorganization in super-cooled waterGHORAI, Pradip K; MATYUSHOV, Dmitry V.Journal of the American Chemical Society. 2005, Vol 127, Num 47, pp 16390-16391, issn 0002-7863, 2 p.Article