Simon W. de Leeuw

Leiden University — Netherlands

Materials Science · Physical Sciences

35h-index5.4kcitations139works0.02yr avg
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Research Topics

Material Dynamics and Properties(32), Spectroscopy and Quantum Chemical Studies(30), Theoretical and Computational Physics(22), Phase Equilibria and Thermodynamics(19), Thermodynamic properties of mixtures(19)

Publications139 total

A method distinguishing between guest molecules that can form sI, sII, and sH hydrogen clathrates
RSC Advances·2015· 5 citedOpen Access
Free Energy Calculations for Identifying Efficient Promoter Molecules of Binary sH Hydrogen Clathrates
The Journal of Physical Chemistry C·2014· 7 cited
Dynamic Heterogeneity and Ionic Conduction in an Organic Ionic Plastic Crystal and the Role of Vacancies
The Journal of Physical Chemistry Letters·2013· 39 cited
Atomistic simulation of structure and dynamics of the plastic crystal diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate
The Journal of Chemical Physics·2013· 48 citedOpen Access
Monte Carlo Calculations of the Free Energy of Binary SII Hydrogen Clathrate Hydrates for Identifying Efficient Promoter Molecules
The Journal of Physical Chemistry B·2013· 14 cited
Monte Carlo Calculations of the Free Energy of Binary SII Hydrogen Clathrate Hydrates for Identifying Efficient Promoter Molecules B
The Journal of Physical Chemistry·2013
Monte Carlo calculations of the free energy of ice-like structures using the self-referential method
Molecular Simulation·2011· 9 cited
Molecular dynamic simulation of polymer and polymer-oxide nanoclusters
Polymer Science Series A·2009
Reordering Hydrogen Bonds Using Hamiltonian Replica Exchange Enhances Sampling of Conformational Changes in Biomolecular Systems
The Journal of Physical Chemistry B·2009· 12 cited
Reordering Hydrogen Bonds In The Protein Backbone In Hamiltonian Exchange MD Enhances Sampling Of Conformational Changes
Biophysical Journal·2009Open Access
Quantitative Prediction of Amyloid Fibril Growth of Short Peptides from Simulations: Calculating Association Constants To Dissect Side Chain Importance
Journal of the American Chemical Society·2008· 14 cited
Rapid Free Energy Calculation of Peptide Self-Assembly by REMD Umbrella Sampling
The Journal of Physical Chemistry B·2008· 24 cited
Concentration Dependence of α-Synuclein Fibril Length Assessed by Quantitative Atomic Force Microscopy and Statistical-Mechanical Theory
Biophysical Journal·2008· 67 citedOpen Access
Fast In Silico Protein Folding by Introduction of Alternating Hydrogen Bond Potentials
Biophysical Journal·2008· 7 citedOpen Access
Modeling Amyloid Fibril Formation
Methods in molecular biology·2008· 5 cited
Multi-scale modelling and Geometrical Optimization of Catalysts-on-Chip
2007
Numerical performance of a parallel solution method for a heterogeneous 2D Helmholtz equation
Computing and Visualization in Science·2007· 13 citedOpen Access
Molecular Dynamics Simulation of Poly(<i>p</i>-xylylene):  Bulk Phase and a Single Molecule
The Journal of Physical Chemistry C·2007· 6 cited
Local Field Controlled Switching in a One-Dimensional Dipolar Array
The Journal of Physical Chemistry C·2007· 26 cited
Optimizing transport in nanostructured catalysts: A computational study
Chemical Engineering Science·2007· 97 cited
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Frequent Co-authors

John W. Perram(10), Marina V. Koudriachova(7), N. M. Harrison(6), Maria Forsyth(5), Mark A. Ratner(5), E.R. Smith(4), A. van Zon(4), Joost Beckers(3), Berend Smit(3), Christopher P. Williams(3), M. F. Thorpe(3), Vilia Ann Payne(3), Duward F. Shriver(3), Carlo Massobrio(3), Henrik Gordon Petersen(2), Rajiv K. Kalia(2), Priya Vashishta(2), Jeroen van Gestel(2), B. Mos(2), P. Verkerk(2)