Showing results (1-10 of 26) with videos related to
Sort By:
Pageof 3
Journal of Chemical Theory and Computation|April 22, 2024
Born-Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical EnsemblesChiara Ribaldone, Silvia CasassaPhysical Chemistry Chemical Physics : PCCP|March 30, 2016
Calibration of ⁵⁷Fe Mössbauer constants by first principlesSilvia Casassa, Anna Maria FerrariMaterials (Basel, Switzerland)|March 13, 2024
Crucial Role of Ni Point Defects and Sb Doping for Tailoring the Thermoelectric Properties of ZrNiSn Half-Heusler Alloy: An Ab Initio StudyEleonora Ascrizzi, Chiara Ribaldone, Silvia CasassaThe Journal of Physical Chemistry. B|February 10, 2009
DFT and local-MP2 periodic study of the structure and stability of two proton-ordered polymorphs of iceAlessandro Erba, Silvia Casassa, Lorenzo Maschio, et al.The Journal of Chemical Physics|January 26, 2026
Nudged elastic band method in the CRYSTAL code: Theory and ApplicationsAndreha Gelli, Silvia Casassa, Albert Rimola, et al.Journal of Computational Chemistry|August 1, 2015
Electron density analysis of large (molecular and periodic) systems: A parallel implementationSilvia Casassa, Alessandro Erba, Jacopo Baima, et al.Physical Chemistry Chemical Physics : PCCP|March 14, 2009
Periodic local-MP2 computational study of crystalline neonMigen Halo, Silvia Casassa, Lorenzo Maschio, et al.Nanomaterials (Basel, Switzerland)|December 11, 2022
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric MaterialsNaiara L Marana, Julio R Sambrano, Silvia CasassaMaterials (Basel, Switzerland)|May 27, 2023
Combined DFT-D3 Computational and Experimental Studies on g-C<sub>3</sub>N<sub>4</sub>: New Insight into Structure, Optical, and Vibrational PropertiesPaolo Negro, Federico Cesano, Silvia Casassa, et al.The Journal of Chemical Physics|February 26, 2009
Periodic density functional theory and local-MP2 study of the librational modes of Ice XIAlessandro Erba, Silvia Casassa, Roberto Dovesi, et al.Pageof 3