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Journal of Chemical Theory and Computation|November 19, 2015
π-Conjugation in trans-1,3-butadiene: static and dynamical electronic correlations described through quantum Monte CarloMatteo Barborini, Leonardo GuidoniJournal of Chemical Theory and Computation|September 26, 2015
Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum MechanicsMatteo Barborini, Leonardo GuidoniThe Journal of Chemical Physics|December 20, 2012
Reaction pathways by quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobuteneMatteo Barborini, Leonardo GuidoniJournal of Chemical Theory and Computation|December 9, 2015
Investigating Disjoint Non-Kekulé Diradicals with Quantum Monte Carlo: The Tetramethyleneethane Molecule through the Jastrow Antisymmetrized Geminal Power Wave FunctionMatteo Barborini, Emanuele CocciaThe Journal of Chemical Physics|October 27, 2016
Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte CarloMatteo Barborini, Leonardo GuidoniPhysical Review Letters|November 9, 2019
Fractional Charge by Fixed-Node Diffusion Monte Carlo MethodMatej Ditte, Matúš DubeckýPhysical Review Letters|March 5, 2009
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference dataAlexandre Tkatchenko, Matthias SchefflerThe Journal of Physical Chemistry Letters|July 9, 2021
Machine Learning Force Fields: Recent Advances and Remaining ChallengesIgor Poltavsky, Alexandre TkatchenkoAccounts of Chemical Research|June 6, 2014
Understanding molecular crystals with dispersion-inclusive density functional theory: pairwise corrections and beyondLeeor Kronik, Alexandre TkatchenkoNature Communications|February 15, 2025
Non-local interactions determine local structure and lithium diffusion in solid electrolytesSwastika Banerjee, Alexandre TkatchenkoPageof 21