Roberto Orlando

发表

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..

Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds

Roberto Dovesi, Cédric Carteret, Roberto Orlando, 2013, J. Comput. Chem..

Ab initio simulation of the IR spectra of pyrope, grossular, and andradite

Roberto Dovesi, Fabien Pascale, Claudio Marcelo Zicovich-Wilson, 2008, J. Comput. Chem..

Electron density analysis of large (molecular and periodic) systems: A parallel implementation

Roberto Orlando, Silvia Casassa, Alessandro Erba, 2015, J. Comput. Chem..

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

Roberto Dovesi, Roberto Orlando, Marco De La Pierre, 2011, 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.

Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon

Roberto Dovesi, Roberto Orlando, Alessandro Erba, 2013, J. Comput. Chem..

EMBED93 user manual and documentation

Roberto Orlando, Cesare Pisani, F. Corà, 1993 .

Effects of Air Bubble Contamination in Recirculating Water Loop

Roberto Orlando, Marino Ferrara, 1992 .

The calculation of static polarizabilities of 1‐3D periodic compounds. the implementation in the crystal code

Roberto Dovesi, Roberto Orlando, Michel Rérat, 2008, J. Comput. Chem..

A new massively parallel version of CRYSTAL for large systems on high performance computing architectures

Roberto Dovesi, Ian J. Bush, Roberto Orlando, 2012, J. Comput. Chem..

The Periodic Hartree‐Fock Method and Its Implementation in the CRYSTAL Code

Roberto Dovesi, Roberto Orlando, Cesare Pisani, 2000 .

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

Bartolomeo Civalleri, Roberto Orlando, Piero Ugliengo, 2008 .

Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study.

Roberto Dovesi, Roberto Orlando, Yves Noël, 2014, Physical chemistry chemical physics : PCCP.

Well localized crystalline orbitals obtained from Bloch functions: The case of KNbO 3

Roberto Dovesi, Roberto Orlando, Claudio M. Zicovich-Wilson, 2001 .

Quantum‐mechanical condensed matter simulations with CRYSTAL

Bartolomeo Civalleri, Roberto Dovesi, Roberto Orlando, 2018 .

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

Bartolomeo Civalleri, Roberto Dovesi, Roberto Orlando, 2005 .

Vibration Frequencies of Mg3Al2Si3O12 Pyrope. An ab initio study with the CRYSTAL code.

Roberto Dovesi, Roberto Orlando, Piero Ugliengo, 2005, The journal of physical chemistry. B.

Coupled perturbed Hartree-Fock for periodic systems: the role of symmetry and related computational aspects.

Roberto Dovesi, Roberto Orlando, Michel Rérat, 2008, The Journal of chemical physics.

First-principles study of the structural, electronic, and optical properties of Ga 2 O 3 in its monoclinic and hexagonal phases

Roberto Orlando, Isabelle Baraille, Michel Rérat, 2006 .

Ab initio Hartree-Fock calculations for periodic compounds: application to semiconductors

Roberto Dovesi, Roberto Orlando, R. Orlando, 1990 .

Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids.

Anna Maria Ferrari, Roberto Orlando, Michel Rérat, 2015, Journal of chemical theory and computation.

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

Bartolomeo Civalleri, Roberto Dovesi, Roberto Orlando, 2001 .

Does adsorption at hydroxyapatite surfaces induce peptide folding? Insights from large-scale B3LYP calculations.

Massimiliano Aschi, Albert Rimola, Roberto Orlando, 2012, Journal of the American Chemical Society.

An ab-initio Hartree-Fock perturbed-cluster study of neutral defects in LiF

C. R. A. Catlow, Roberto Orlando, Cesare Pisani, 1993 .

Ab initio approach to molecular crystals: A periodic Hartree–Fock study of crystalline urea

Roberto Dovesi, Roberto Orlando, V. R. Saunders, 1990 .