Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Filters

Bartolomeo Civalleri

Showing results (1-10 of 68) with videos related to

Pageof 7
Sort By:
Journal of Chemical Theory and Computation|October 23, 2018
Implicit Solvation Using a Generalized Finite-Difference Approach in CRYSTAL: Implementation and Results for Molecules, Polymers, and SurfacesFrédéric Labat, Bartolomeo Civalleri, Roberto Dovesi
Physical Chemistry Chemical Physics : PCCP|June 10, 2010
Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling studyAlbert Rimola, Bartolomeo Civalleri, Piero Ugliengo
Journal of Computational Chemistry|May 12, 2019
CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solidsGiorgia Beata, Gianpaolo Perego, Bartolomeo Civalleri
Langmuir : the ACS Journal of Surfaces and Colloids|April 11, 2009
Neutral vs zwitterionic glycine forms at the water/silica interface: structure, energies, and vibrational features from B3LYP periodic simulationsAlbert Rimola, Bartolomeo Civalleri, Piero Ugliengo
Journal of Computational Chemistry|March 27, 2020
Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfacesDario Vassetti, Bartolomeo Civalleri, Frédéric Labat
Chemical Communications (Cambridge, England)|December 17, 2015
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of ureaAlessandro Erba, Jefferson Maul, Bartolomeo Civalleri
ACS Omega|August 29, 2019
Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica ZeolitesMichele Cutini, Bartolomeo Civalleri, Piero Ugliengo
Journal of Chemical Theory and Computation|March 28, 2020
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific OptimizationsLoredana Edith Daga, Bartolomeo Civalleri, Lorenzo Maschio
The Journal of Chemical Physics|March 9, 2022
Metal-organic frameworks properties from hybrid density functional approximationsLorenzo Donà, Jan Gerit Brandenburg, Bartolomeo Civalleri
Journal of Computational Chemistry|January 9, 2010
Ab initio periodic study of the conformational behavior of glycine helical homopeptidesAnna Maria Ferrari, Bartolomeo Civalleri, Roberto Dovesi
Pageof 7

Showing results (1-10 of 68) with videos related to

Sort By:
Pageof 7
Journal of Chemical Theory and Computation|October 23, 2018
Implicit Solvation Using a Generalized Finite-Difference Approach in CRYSTAL: Implementation and Results for Molecules, Polymers, and SurfacesFrédéric Labat, Bartolomeo Civalleri, Roberto Dovesi
Physical Chemistry Chemical Physics : PCCP|June 10, 2010
Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling studyAlbert Rimola, Bartolomeo Civalleri, Piero Ugliengo
Journal of Computational Chemistry|May 12, 2019
CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solidsGiorgia Beata, Gianpaolo Perego, Bartolomeo Civalleri
Langmuir : the ACS Journal of Surfaces and Colloids|April 11, 2009
Neutral vs zwitterionic glycine forms at the water/silica interface: structure, energies, and vibrational features from B3LYP periodic simulationsAlbert Rimola, Bartolomeo Civalleri, Piero Ugliengo
Journal of Computational Chemistry|March 27, 2020
Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfacesDario Vassetti, Bartolomeo Civalleri, Frédéric Labat
Chemical Communications (Cambridge, England)|December 17, 2015
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of ureaAlessandro Erba, Jefferson Maul, Bartolomeo Civalleri
ACS Omega|August 29, 2019
Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica ZeolitesMichele Cutini, Bartolomeo Civalleri, Piero Ugliengo
Journal of Chemical Theory and Computation|March 28, 2020
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific OptimizationsLoredana Edith Daga, Bartolomeo Civalleri, Lorenzo Maschio
The Journal of Chemical Physics|March 9, 2022
Metal-organic frameworks properties from hybrid density functional approximationsLorenzo Donà, Jan Gerit Brandenburg, Bartolomeo Civalleri
Journal of Computational Chemistry|January 9, 2010
Ab initio periodic study of the conformational behavior of glycine helical homopeptidesAnna Maria Ferrari, Bartolomeo Civalleri, Roberto Dovesi
Pageof 7