C. Zicovich-Wilson

发表

CRYSTAL14: A program for the ab initio investigation of crystalline solids

R. Orlando, R. Dovesi, B. Civalleri, 2014 .

Trapped-hole centres containing lithium and sodium in MgO, CaO and SrO. An ab initio supercell study

R. Orlando, R. Dovesi, C. Zicovich-Wilson, 1998 .

Periodic ab initio study of the oxidizing sites in Ti-containing zeolites

R. Dovesi, C. Zicovich-Wilson, 1997 .

A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations

R. Dovesi, C. Zicovich-Wilson, V. Saunders, 2001 .

Serpentine polymorphism: a quantitative insight from first-principles calculations

R. Orlando, C. Zicovich-Wilson, M. D. L. Pierre, 2016 .

Raman spectrum of pyrope garnet. A quantum mechanical simulation of frequencies, intensities, and isotope shifts.

R. Orlando, R. Dovesi, C. Zicovich-Wilson, 2013, The journal of physical chemistry. A.

Theoretical EHT study of oxidative coupling of methane on pure MgO and MgO doped with Li and Na

F. Tomás-Vert, C. Zicovich-Wilson, P. Viruela-Martin, 1991 .

Adjusting framework ionicity to favour crystallisation of zeolites with strained structural units. Periodic quantum chemical studies

C. Zicovich-Wilson, Evangelina Martínez-Morales, 2011 .

In situ transformation of TON silica zeolite into the less dense ITW: structure-direction overcoming framework instability in the synthesis of SiO2 zeolites.

F. Gándara, C. Zicovich-Wilson, Á. Monge, 2010, Journal of the American Chemical Society.

Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3 Calcite

Roberto Dovesi, Claudio M. Zicovich-Wilson, Klaus Doll, 2006 .

On the structure and stability ofTi-zeolites. A comparison of cluster and periodicab initio calculations

R. Dovesi, C. Zicovich-Wilson, 1997 .

Ab initio investigation of structure and cohesive energy of crystalline urea.

K. Doll, B. Civalleri, C. Zicovich-Wilson, 2007, The journal of physical chemistry. B.

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

P. Ugliengo, L. Valenzano, B. Civalleri, 2008 .

A periodic ab initio study of the structure and relative stability of silica polymorphs

R. Dovesi, P. Ugliengo, B. Civalleri, 1998 .

Periodic density functional theory studies of Li-doped polythiophene: dependence of electronic and structural properties on dopant concentration.

C. Zicovich-Wilson, B. Kirtman, A. Ramírez-Solís, 2009, The Journal of chemical physics.

Periodic Hartree-Fock and density functional theory calculations for Li-doped polyacetylene chains.

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

Preferential Location of Ge in the Double Four-Membered Ring Units of ITQ-7 Zeolite

A. Corma, F. Rey, C. Zicovich-Wilson, 2002 .

Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces

M. Corno, P. Ugliengo, A. Rimola, 2009 .

Formation of Surface Methoxy Groups on H-Zeolites from Methanol. A Quantum Chemical Study

A. Corma, C. Zicovich-Wilson, P. Viruela, 1995 .

DFT cluster calculations for alkali cation-exchanged zeolites interacting with ethylchloride and HCl

E. Sousa-Aguiar, C. Mota, C. Zicovich-Wilson, 2004 .

Titanium-Containing Zeolites. A Periodic ab Initio Hartree−Fock Characterization

R. Dovesi, C. Zicovich-Wilson, 1998 .

Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces.

M. Corno, P. Ugliengo, A. Rimola, 2008, Journal of the American Chemical Society.

Electronic charge density analysis of Li-doped polyacetylene: molecular vs periodic descriptions and nature of Li-to-chain bonding.

C. Zicovich-Wilson, M. Hô, A. Navarrete-López, 2013, The journal of physical chemistry. B.

Orbital‐controlled reactions catalysed by zeolites: Electrophilic alkylation of aromatics

A. Corma, C. Zicovich-Wilson, P. Viruela, 1994 .

Electronic Confinement of Molecules in Microscopic Pores. A New Concept Which Contributes to the Explanation of the Catalytic Activity of Zeolites

A. Corma, C. Zicovich-Wilson, P. Viruela, 1994 .

Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene

R. Dovesi, P. Ugliengo, B. Civalleri, 1999 .

Ab initio molecular orbital calculations of the protonation reaction of propylene and isobutene by acidic OH groups of isomorphously substituted zeolites

A. Corma, C. Zicovich-Wilson, P. Viruela-Martin, 1993 .

Periodic ab initio study of silico-faujasite

R. Dovesi, C. Zicovich-Wilson, 1997 .

Periodic DFT modeling of bulk and surface properties of MgCl2.

V. Barone, C. Zicovich-Wilson, M. Causà, 2009, Physical chemistry chemical physics : PCCP.

Infrared Investigation of Fluoride Occluded in Double Four-Member Rings in Zeolites

F. Márquez, C. Zicovich-Wilson, M. Camblor, 2002 .

Cluster and periodic abinitio study of the ethane-ethene hydride transfer reaction catalyzed by acid chabazite. Is the cluster model able to describe accurately the host–guest interactions?

A. Corma, M. Boronat, C. Zicovich-Wilson, 1999 .

Catalytic reaction mechanism of Mn-doped nanoporous aluminophosphates for the aerobic oxidation of hydrocarbons.

C. Catlow, F. Corà, Luis Gómez-Hortigüela, 2010, Chemistry.

Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)2, Ca(OH)2 and kaolinite

P. Ugliengo, B. Civalleri, C. Zicovich-Wilson, 2009 .

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

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

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

Bartolomeo Civalleri, Roberto Dovesi, Roberto Orlando, 2005 .

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..

Flexibility in a metal-organic framework material controlled by weak dispersion forces: the bistability of MIL-53(Al).

J. Soler, J. Gale, F. Corà, 2010, Angewandte Chemie.

Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set

R. Orlando, R. Orlando, R. Dovesi, 2004, J. Comput. Chem..

Long-range exchange limit and dispersion in pure silica zeolites

C. Zicovich-Wilson, A. Vela, J. Gázquez, 2018, Theoretical Chemistry Accounts.

The role of long-range van der Waals forces in the relative stability of SiO2-zeolites

C. Zicovich-Wilson, Erick I. Román-Román, 2015 .

Ab initioquantum-mechanical simulation of the Raman spectrum of grossular

R. Orlando, R. Dovesi, L. Valenzano, 2009 .

Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity

R. Orlando, R. Dovesi, P. Ugliengo, 2004 .

The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation

R. Orlando, R. Dovesi, C. Zicovich-Wilson, 2004 .

In situ disorder-order transformation in synthetic gallosilicate zeolites with the NAT topology.

S. Hong, C. Shin, C. Zicovich-Wilson, 2004, Journal of the American Chemical Society.

Boronate ligands in materials: determining their local environment by using a combination of IR/solid-state NMR spectroscopies and DFT calculations.

Y. Filinchuk, C. Gervais, P. Mutin, 2013, Chemistry.

Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all‐electron simulation with the CRYSTAL06 program

R. Dovesi, C. Zicovich-Wilson, F. Pascale, 2010 .

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

R. Dovesi, C. Zicovich-Wilson, L. Maschio, 2011 .

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

R. Orlando, R. Dovesi, P. Ugliengo, 2005, The journal of physical chemistry. B.

Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

R. Dovesi, P. Ugliengo, C. Zicovich-Wilson, 2011 .

Ab-initio quantum mechanical study of akdalaite (5Al 2 O 3 · H 2 O): structure and vibrational spectrum

R. Dovesi, L. Valenzano, C. Zicovich-Wilson, 2008 .

Vibrational spectrum of katoite Ca3Al2[(OH)4]3: a periodic ab initio study.

R. Orlando, R. Dovesi, P. Ugliengo, 2006, The journal of physical chemistry. B.

Structure, vibrational analysis, and insights into host-guest interactions in as-synthesized pure silica ITQ-12 zeolite by periodic B3LYP calculations.

C. Zicovich-Wilson, F. Pascale, J. S. Durand-Niconoff, 2007, Journal of the American Chemical Society.

Electronic Structure, Dielectric Properties and Infrared Vibrational Spectrum of Fayalite: An Ab Initio Simulation With an All-Electron Gaussian Basis Set and the B3LYP Functional

R. Dovesi, C. Zicovich-Wilson, L. Maschio, 2012 .

Periodic quantum chemical studies on anhydrous and hydrated acid clinoptilolite.

C. Zicovich-Wilson, A. Lam, Karell Valdiviés Cruz, 2014, The journal of physical chemistry. A.

Ab-initio thermal physics and Cr-isotopic fractionation of MgCr2O4

B. Civalleri, C. Zicovich-Wilson, G. Ottonello, 2007 .

Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code

B. Civalleri, C. Zicovich-Wilson, C. Busco, 2005 .

Quantum‐mechanical condensed matter simulations with CRYSTAL

Bartolomeo Civalleri, Roberto Dovesi, Roberto Orlando, 2018 .

Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3.

C. Zicovich-Wilson, A. Márquez, J. Graciani, 2011, Journal of chemical theory and computation.

Characterization of the electronic structure of crystalline compounds through their localized Wannier functions

Roberto Dovesi, Claudio M. Zicovich-Wilson, R. Dovesi, 2002 .

Full Mechanism of Zeolite Dealumination in Aqueous Strong Acid Medium: Ab Initio Periodic Study on H-Clinoptilolite

C. Zicovich-Wilson, A. Lam, Karell Valdiviés-Cruz, 2017 .

Charge distribution in NaY zeolite from charge-transfer molecular dynamics

C. Zicovich-Wilson, J. Sánchez, L. J. Álvarez, 2000 .

The molecular and electronic structure of poly-[2,7-(benzo[2,1;3,4-b′]dithiophene)-alt-2,2′-(3,3′-didodecyl-5,5′-bithiophenyl)] (PBTT): A periodic DFT approach

C. Zicovich-Wilson, R. Bernal-Jaquez, A. Ramírez‐Solís, 2014 .

Naphthalene Included within All-Silica Zeolites: Influence of the Host on the Naphthalene Photophysics

A. E. Palomares, A. Corma, H. García, 2001 .

27Al and 29Si MAS NMR Study of Zeolite MCM-22

A. Corma, J. Pérez-Pariente, C. Zicovich-Wilson, 1995 .

Semiempirical Hamiltonians for spatially confined ?-electron systems

A. Corma, W. Jaskólski, C. Zicovich-Wilson, 1996 .

Modeling soot and its functionalization under atmospheric or combustion conditions by Density Functional Theory within molecular (polycyclic-aromatic-hydrocarbon-like) and periodic methodologies

C. Zicovich-Wilson, M. Causà, Giovanni Ghigo, 2004 .

Acid softness and hardness in large-pore zeolites as a determinant parameter to control selectivity in orbital-controlled reactions

A. Corma, C. Zicovich-Wilson, F. Llopis, 1994 .

Molecular orbital calculation of the soft-hard acidity of zeolites and its catalytic implications

A. Corma, C. Zicovich-Wilson, G. Sastre, 1992 .

Periodic Density Functional Theory Calculations for Na-doped Quasi-one-dimensional Polyacetylene Chains

C. Zicovich-Wilson, B. Kirtman, R. Bernal-Jaquez, 2008 .

Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition.

A. Erba, C. Zicovich-Wilson, P. D'arco, 2015, Physical chemistry chemical physics : PCCP.

The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum.

G. Sansone, R. Dovesi, C. Zicovich-Wilson, 2017, Physical chemistry chemical physics : PCCP.

Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems

A. Erba, C. Zicovich-Wilson, 2012 .

A fundamental connection between symmetry and spatial localization properties of basis sets

A. Erba, C. Zicovich-Wilson, 2010 .

Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

Cesare Pisani, Silvia Casassa, Claudio M. Zicovich-Wilson, 2006 .

Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum (α-Al2O3)

R. Dovesi, B. Civalleri, C. Zicovich-Wilson, 2006 .

Local-MP2 electron correlation method for nonconducting crystals.

R Dovesi, M. Schütz, R. Dovesi, 2005, 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 .

Ab initio modeling of layered materials with the CRYSTAL code: an overview

R. Dovesi, P. Ugliengo, B. Civalleri, 2009 .

Atoms and molecules in cavities: A method for study of spatial confinement effects

W. Jaskólski, C. Zicovich-Wilson, J. Planelles, 1995 .

Spatially confined simple quantum mechanical systems

C. Zicovich-Wilson, J. Planelles, W. Jaskóalski, 1994 .

Oxidative coupling of methane on Mgo. ab initio UHF potential energy surface

C. Zicovich-Wilson, P. Viruela-Martin, R. González-Luque, 1990 .

The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation.

R. Dovesi, C. Zicovich-Wilson, M. Ferrabone, 2013, Physical chemistry chemical physics : PCCP.

Structure and X‐ray spectrum of crystalline poly(3‐hexylthiophene) from DFT‐van der Waals calculations

G. Grosso, R. Colle, C. Zicovich-Wilson, 2011 .

Can Cu+-Exchanged Zeolites Store Molecular Hydrogen? An Ab-Initio Periodic Study Compared with Low-Temperature FTIR

Piero Ugliengo, Mariona Sodupe, Giuseppe Spoto, 2004 .

Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite

L. Valenzano, R. Orlando, R. Orlando, 2007 .

Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations.

R. Dovesi, A. Erba, C. Zicovich-Wilson, 2016, Physical chemistry chemical physics : PCCP.

Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches

R. Dovesi, B. Civalleri, C. Zicovich-Wilson, 2001 .

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

R. Dovesi, C. Zicovich-Wilson, P. D'arco, 2011 .

On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations.

R. Orlando, R. Dovesi, A. Erba, 2014, The Journal of chemical physics.

The constrained space orbital variation analysis for periodic ab initio calculations.

C. Zicovich-Wilson, J. Sanz, N. Cruz Hernández, 2006, The Journal of chemical physics.

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.

Structural, Electronic, and Vibrational Properties of the Ti-O-Ti Quantum Wires in the Titanosilicate ETS-10

C. Lamberti, A. Zecchina, F. X. L. I. Xamena, 2004 .

ON THE USE OF SYMMETRY-ADAPTED CRYSTALLINE ORBITALS IN SCF-LCAO PERIODIC CALCULATIONS. I. THE CONSTRUCTION OF THE SYMMETRIZED ORBITALS

Roberto Dovesi, Claudio M. Zicovich-Wilson, R. Dovesi, 1998 .

On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials

Roberto Dovesi, Claudio Marcelo Zicovich-Wilson, Raffaella Demichelis, 2009, J. Comput. Chem..

Calculation of the vibration frequencies of alpha-quartz: the effect of Hamiltonian and basis set.

R. Orlando, R. Dovesi, C. Zicovich-Wilson, 2004, Journal of computational chemistry.

On the use of symmetry‐adapted crystalline orbitals in SCF‐LCAO periodic calculations. II. Implementation of the self‐consistent‐field scheme and examples

Roberto Dovesi, Claudio M. Zicovich-Wilson, R. Dovesi, 1998 .

The V + I defects in diamond: An ab initio investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination.

P. Olivero, R. Dovesi, C. Zicovich-Wilson, 2016, The Journal of chemical physics.

Nuclear‐relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum‐mechanical approaches

Roberto Dovesi, Claudio Marcelo Zicovich-Wilson, Alessandro Erba, 2017, J. Comput. Chem..

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

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

Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds

R. Orlando, R. Dovesi, C. Zicovich-Wilson, 2014, Science China Chemistry.

Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations

C. Zicovich-Wilson, S. Casassa, A. Navarrete-López, 2016, Theoretical Chemistry Accounts.

The influence of the DFT approach on the structure and relative stability of models for cellulose I allomorphs

C. Zicovich-Wilson, A. Navarrete-López, María Luisa San-Román, 2016, Theoretical Chemistry Accounts.

On the Raman and infrared vibrational spectra of the ɛ and ζ phases of oxygen. Systematic DFT studies with localized basis sets

C. Zicovich-Wilson, A. Ochoa-Calle, A. Ramírez‐Solís, 2015 .

Chemical interaction of water molecules with framework Al in acid zeolites: a periodic ab initio study on H-clinoptilolite.

C. Zicovich-Wilson, A. Lam, Karell Valdiviés-Cruz, 2015, Physical chemistry chemical physics : PCCP.

Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis.

C. Zicovich-Wilson, R. Hernández-Lamoneda, A. Ochoa-Calle, 2015, Journal of chemical theory and computation.

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.

On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes

R. Orlando, R. Dovesi, C. Zicovich-Wilson, 2012 .

Search and Characterization of Transition State Structures in Crystalline Systems Using Valence Coordinates

R. Dovesi, P. Ugliengo, A. Rimola, 2010 .

Cluster and periodic calculations of the ethene protonation reaction catalyzed by theta-1 zeolite: influence of method, model size, and structural constraints.

A. Corma, M. Boronat, C. Zicovich-Wilson, 2001, Chemistry.

H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach

R. Dovesi, P. Ugliengo, B. Civalleri, 2000 .

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

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

INTERACTION OF TI-ZEOLITES WITH WATER. A PERIODIC AB INITIO STUDY

A. Corma, R. Dovesi, C. Zicovich-Wilson, 1999 .

A periodic Hartree–Fock study of Na adsorption on the TiO2 (110) rutile surface

C. Zicovich-Wilson, J. Sanz, 1999 .

Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study

R. Dovesi, C. Zicovich-Wilson, F. Pascale, 2005 .

Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms.

B. Civalleri, C. Zicovich-Wilson, B. Kirtman, 2010, Physical chemistry chemical physics : PCCP.

Two points of view to look at symmetry

C. Zicovich-Wilson, 2008 .

Electronic structure characterization of six semiconductors through their localized Wannier functions

R. Dovesi, C. Zicovich-Wilson, Miquel Llunell, 2003 .

On the Interaction between Silica Surfaces and Surfactants. A 2D Periodic B3LYP Investigation

C. Zicovich-Wilson, A. Pérez-Gramatges, L. J. Álvarez, 2009 .

Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces.

M. Corno, P. Ugliengo, A. Rimola, 2008, Journal of the American Chemical Society.

Mechanism of F− Elimination from Zeolitic D4R Units: A Periodic B3LYP Study on the Octadecasil Zeolite

C. Zicovich-Wilson, M. Roman, A. Ramírez‐Solís, 2010 .

On Three-Fold Coordinated Si Sites in Mesoporous MCM-41 Catalysts

J. Aguilar-Pliego, P. Bosch, C. Zicovich-Wilson, 2012 .

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

Chung-Cherng Lin, A. Cheetham, Jin‐Chong Tan, 2012, Physical review letters.

Zeolite synthesis in fluoride media: structure direction toward ITW by small methylimidazolium cations.

C. Zicovich-Wilson, M. Camblor, A. Rojas, 2012, Journal of the American Chemical Society.

Structure, Vibrational Analysis, and Insights into Host—Guest Interactions in As-Synthesized Pure Silica ITQ-12 Zeolite by Periodic B3LYP Calculations.

C. Zicovich-Wilson, F. Pascale, J. S. Durand-Niconoff, 2007 .

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

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