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- Andrew M Walker, Bartolomeo Civalleri, +6 authors Julian D Gale
- Angewandte Chemie
- 2010

- Fabien Pascale, Claudio Marcelo Zicovich-Wilson, F. López Gejo, Bartolomeo Civalleri, Roberto Orlando, Roberto Dovesi
- Journal of Computational Chemistry
- 2004

The problem of numerical accuracy in the calculation of vibrational frequencies of crystalline compounds from the hessian matrix is discussed with reference to alpha-quartz (SiO(2)) as a case study and to the specific implementation in the CRYSTAL code. The Hessian matrix is obtained by numerical differentiation of the analytical gradient of the energy with… (More)

Rigorous methods for the post-HF (HF-Hartree-Fock) determination of correlation corrections for crystalline solids are currently being developed following different strategies. The CRYSTAL program developed in Torino and Daresbury provides accurate HF solutions for periodic systems in a basis set of Gaussian type functions; for insulators, the occupied HF… (More)

- Albert Rimola, Marta Corno, Claudio Marcelo Zicovich-Wilson, Piero Ugliengo
- Journal of the American Chemical Society
- 2008

How does glycine adsorb at hydroxyapatite surfaces? Ab initio simulations based on periodic B3LYP GTO calculations reveal the detailed mechanism of binding to the (001) and (010) surfaces by shedding light on how acid and basic amino acid residues of proteins interact with hydroxyapatite based biomaterials.

- Jin-Chong Tan, Bartolomeo Civalleri, +7 authors Anthony K Cheetham
- Physical review letters
- 2012

Using Brillouin scattering, we measured the single-crystal elastic constants (C(ij)'s) of a prototypical metal-organic framework (MOF): zeolitic imidazolate framework (ZIF)-8 [Zn(2-methylimidazolate)(2)], which adopts a zeolitic sodalite topology and exhibits large porosity. Its C(ij)'s under ambient conditions are (in GPa) C(11)=9.522(7), C(12)=6.865(14),… (More)

- Yves Noël, Marco De La Pierre, Claudio M Zicovich-Wilson, Roberto Orlando, Roberto Dovesi
- Physical chemistry chemical physics : PCCP
- 2014

The properties of the (n,n) icosahedral family of carbon fullerenes up to n = 10 (6000 atoms) have been investigated through ab initio quantum-mechanical simulation by using a Gaussian type basis set of double zeta quality with polarization functions (84,000 atomic orbitals for the largest case), the hybrid B3LYP functional and the CRYSTAL14 code featuring… (More)

- Bartolomeo Civalleri, Lorenzo Maschio, Piero Ugliengo, Claudio M Zicovich-Wilson
- Physical chemistry chemical physics : PCCP
- 2010

Empirically dispersion corrected B3LYP method (i.e. B3LYP-D) is demonstrated to give excellent results for structure, adsorption energy and vibrational frequency shift for the CO molecule adsorbed on the MgO(001) surface, a system considered a challenge for current density functional methods. A periodic approach was adopted to model the interaction using a… (More)

- A Ramírez-Solís, C M Zicovich-Wilson, B Kirtman
- The Journal of chemical physics
- 2006

We have performed periodic restricted Hartree-Fock/6-31G** and B3LYP6-31G** density functional theory calculations on Li-doped trans-polyacetylene at various dopant concentrations, using C(2m)H(2m)Li2 unit cells (m = 7-14). Except for maintaining P1 rod symmetry the geometry was completely optimized for both uniform and nonuniform doping structures. In… (More)

- A J Ochoa-Calle, C M Zicovich-Wilson, R Hernández-Lamoneda, A Ramírez-Solís
- Journal of chemical theory and computation
- 2015

The experimentally characterized ε and ζ phases of solid oxygen are studied by periodic Hartree-Fock (HF) and Density Functional Theory calculations at pressures from 10 to 160 GPa using different types of exchange-correlation functionals with Gaussian atomic basis sets. Full geometry optimizations of the monoclinic C2/m (O2)4 unit cell were done to study… (More)

- A Ramírez-Solís, B Kirtman, R Bernal-Jáquez, C M Zicovich-Wilson
- The Journal of chemical physics
- 2009

We report periodic B3LYP6-31G(**) density functional theory calculations on Li-doped polythiophene at various dopant concentrations using (SC(4)H(2))(m)Li(2) unit cells for m=2, 6, and 10. Uniform doping by Li atoms and by pairs of Li atoms on adjacent thiophene rings are considered with the primary aim of comparing polaron versus bipolaron properties.… (More)