Bartolomeo Civalleri

发表

Ab initio periodic study of the conformational behavior of glycine helical homopeptides

Anna Maria Ferrari, Bartolomeo Civalleri, Roberto Dovesi, 2010, J. Comput. Chem..

Analytical calculation of the solvent‐accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces

Bartolomeo Civalleri, Dario Vassetti, Frédéric Labat, 2020, J. Comput. Chem..

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

Bartolomeo Civalleri, Roberto Dovesi, Fabien Pascale, 2004, J. Comput. Chem..

On the Use of Benchmarks for Multiple Properties

Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot, 2016, Comput..

Challenges for large scale simulation: general discussion.

Bartolomeo Civalleri, Donald G Truhlar, Kieron Burke, 2020, Faraday discussions.

Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

Bartolomeo Civalleri, Roberto Dovesi, W. F. Perger, 2009, Comput. Phys. Commun..

CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids

Bartolomeo Civalleri, Gianpaolo Perego, Giorgia Beata, 2019, J. Comput. Chem..

Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy)

Bartolomeo Civalleri, Roberto Dovesi, Roberto Orlando, 2016, Theoretical Chemistry Accounts.

Benchmarking dispersion and geometrical counterpoise corrections for cost‐effective large‐scale DFT calculations of water adsorption on graphene

Bartolomeo Civalleri, Daniele Pullini, Mauro Sgroi, 2014, J. Comput. Chem..

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

Bartolomeo Civalleri, Roberto Dovesi, Cesare Pisani, 2011, The Journal of chemical physics.

Testing the combination of Hartree–Fock exchange and Wilson–Levy correlation for weakly bonded extended systems

Bartolomeo Civalleri, Roberto Orlando, Piero Ugliengo, 2008 .

Discovering connections between terahertz vibrations and elasticity underpinning the collective dynamics of the HKUST-1 metal–organic framework

Bartolomeo Civalleri, Gianfelice Cinque, Jin‐Chong Tan, 2016 .

Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry.

Bartolomeo Civalleri, Pascal Pernot, Andreas Savin, 2015, The journal of physical chemistry. A.

A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: formic acid as a test case.

Bartolomeo Civalleri, Joachim Sauer, Piero Ugliengo, 2007, The Journal of chemical physics.

A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface

Bartolomeo Civalleri, Giuseppe Mallia, Nicholas M. Harrison, 2006 .

Vitamin C at 120 K: experimental and theoretical study of the charge density

Bartolomeo Civalleri, Piero Ugliengo, Davide Viterbo, 1996 .

Density functional study of hydrogen-bonded systems: Energetic and vibrational features of some gas-phase adducts of hydrogen fluoride

Bartolomeo Civalleri, Piero Ugliengo, E. Garrone, 1997 .

Exceptionally low shear modulus in a prototypical imidazole-based metal-organic framework.

Bartolomeo Civalleri, Caroline Mellot-Draznieks, Raimondas Galvelis, 2012, Physical review letters.

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory

Bartolomeo Civalleri, Sachin Chavan, Carlo Lamberti, 2011 .

Quantum‐mechanical condensed matter simulations with CRYSTAL

Bartolomeo Civalleri, Roberto Dovesi, Roberto Orlando, 2018 .

Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study

Bartolomeo Civalleri, Roberto Dovesi, Yves Noël, 2006 .

CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals

Bartolomeo Civalleri, Roberto Dovesi, Roberto Orlando, 2005 .

Uniplanar Orientations as a Tool To Assign Vibrational Modes of Polymer Chain

Bartolomeo Civalleri, Gaetano Guerra, Claudio M. Zicovich-Wilson, 2007 .

Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term.

Bartolomeo Civalleri, Lorenzo Maschio, Piero Ugliengo, 2010, Physical chemistry chemical physics : PCCP.

Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni

Bartolomeo Civalleri, Alessandro Erba, Jin‐Chong Tan, 2015 .

Hartree–Fock geometry optimisation of periodic systems with the Crystal code

Bartolomeo Civalleri, Roberto Dovesi, Roberto Orlando, 2001 .

Metal–Organic Frameworks and Hybrid Materials: From Fundamentals to Applications

Bartolomeo Civalleri, Jin‐Chong Tan, B. Civalleri, 2015 .

Normal vibrational analysis of the syndiotactic polystyrene s(2/1)2 helix.

Bartolomeo Civalleri, Gaetano Guerra, G. Guerra, 2009, The journal of physical chemistry. B.