The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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In order to apply the molecular dynamics (MD) method to simulate modulated phases in organic materials, a compensating external pressure tensor is proposed to compensate for the deficiencies of the force field applied in the simulation. MD can well reprodu ...
We have developed a united atom (UA) nonpolarizable force field for 1-alkyl-3-methyl-imidazolium chloride ([Cnmim][Cl], n = 1, 2, 4, 6, 8), a potential solvent for the pretreatment of lignocellulosic biomass. The charges were assigned by fitting the electr ...
The L-3 X-ray absorption spectrum of aqueous iodide is reported, and its EXAFS is compared to theoretical spectra reconstructed from the radial distribution function of the iodide hydration obtained from classical, hybrid Quantum Mechanics Molecular Mechan ...
Ab initio methods for the electronic structure of molecules have reached a satisfactory accuracy for calculations of static properties but remain too expensive for quantum dynamics calculations. We propose an efficient semiclassical method for evaluating t ...
Ab initio electronic structure methods have reached a satisfactory accuracy for the calculation of static properties, but remain too expensive for quantum dynamical calculations. Recently, an efficient semiclassical method was proposed to evaluate the accu ...
We review the state-of-the-art in computational molecular simulations for biological systems. We limit our discussion to three fields: all-atom simulations, coarse-grained models, and novel multiscale approaches. While molecular dynamics simulations are br ...
The need to perform large-scale molecular dynamics simulations of radiation defects in ferritic steels has stimulated the recent development of a 'magnetic' interatomic potential for body-centred cubic alpha-iron [1,2]. Here we describe the first applicati ...
We first describe the three-dimensional extension of the molecular-dynamics models for granular media simulations. We then discuss the known energy dissipation problem occurring when simulating dense granular media with the usual molecular-dynamics forces ...
In order to describe the long term evolution of the defects produced by a displacement cascade, Molecular dynamics (MD) and Kinetic Monte Carlo (KMC) methods are employed. Using an empirical Ni interatomic potential in MD, the damage resulting from primary ...
Molecular dynamic calculations of pullout in multiwall carbon nanotubes (CNTs) demonstrate that inner walls with fractured ends have pullout forces similar to3-4 times larger than those for capped ends, due to deformation of the fractured end, quantitative ...
