Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches
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We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in the QUANTUM ESPRESSO distribution and LAMMPS Molecular Dynamics Simu ...
The floating occupation molecular orbital-complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the state-averaged complete active space self-consistent field (SA-CASSCF) method. We have formulated the analytic f ...
CONSPECTUS: Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ultrafast processes in the condensed phase. These advances have opened new avenues in the study of many photophysical and photochemical reactions triggered by ...
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The adopted scheme offers ...
The ab initio calculation of charged supercells within density-functional theory is a necessary step to access several important properties of matter. The relaxation volume of charged point defects or the partial molar volume of ions in solution are two su ...
Using the chromophore of the green fluorescent protein (GFP), the performance of a hybrid RI-CC2/polarizable embedding (PE) model is tested against a quantum chemical cluster approach. Moreover, the effect of the rest of the protein environment is studied ...
In this work we combine the framework of the Reduced Basis method (RB) with the framework of the Localized Orthogonal Decomposition (LOD) in order to solve parametrized elliptic multiscale problems. The idea of the LOD is to split a high dimensional Finite ...
Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal-organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The press ...
We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen enviro ...
The aim of this work is to solve parametrized partial differential equations in computational domains represented by networks of repetitive geometries by combining reduced basis and domain decomposition techniques. The main idea behind this approach is to ...
