Roberto Dovesi

Roberto Dovesi's AcademicInfluence.com Rankings

Roberto Dovesi

Chemistry

#3479

World Rank

#4499

Historical Rank

Quantum Chemistry

#44

World Rank

#44

Historical Rank

chemistry Degrees

Download Badge

Chemistry

Roberto Dovesi's Degrees

PhD Chemistry University of Turin
Masters Chemistry University of Turin
Bachelors Chemistry University of Turin

Why Is Roberto Dovesi Influential?

(Suggest an Edit or Addition)

(See a Problem?)

Roberto Dovesi's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

CRYSTAL14: A program for the ab initio investigation of crystalline solids (2014) (1133)
Quantum‐mechanical condensed matter simulations with CRYSTAL (2018) (977)
CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals (2005) (807)
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code (2004) (700)
Hartree Fock Ab Initio Treatment of Crystalline Systems (1988) (576)
Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set (2004) (365)
The Performance of Hybrid Density Functionals in Solid State Chemistry (2005) (251)
Hartree–Fock geometry optimisation of periodic systems with the Crystal code (2001) (232)
The calculation of static polarizabilities of 1‐3D periodic compounds. the implementation in the crystal code (2008) (220)
ON THE ELASTIC PROPERTIES OF LITHIUM, SODIUM AND POTASSIUM OXIDE - AN AB INITIO STUDY (1991) (209)
Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches (2001) (197)
Full piezoelectric tensors of wurtzite and zinc blende ZnO and ZnS by first-principles calculations (2003) (186)
Ab initio approach to molecular crystals: A periodic Hartree–Fock study of crystalline urea (1990) (181)
Ab initio Hartree-Fock calculations for periodic compounds: application to semiconductors (1990) (181)
Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code. (2008) (172)
Exact-exchange Hartree–Fock calculations for periodic systems. I. Illustration of the method† (1980) (172)
A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations (2001) (168)
Local-MP2 electron correlation method for nonconducting crystals. (2005) (167)
Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations (2008) (165)
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory. (2013) (164)
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments. (2013) (164)
The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation (2004) (163)
AB initio Hartree-Fock study of the MgO(001) surface (1986) (162)
Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3 Calcite (2006) (162)
Coupled perturbed Hartree-Fock for periodic systems: the role of symmetry and related computational aspects. (2008) (160)
Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code (2009) (155)
Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study (2006) (154)
On the electrostatic potential in crystalline systems where the charge density is expanded in Gaussian functions (1992) (139)
Spontaneous polarization as a Berry phase of the Hartree-Fock wave function: The case of KNbO 3 (1997) (131)
Vibration Frequencies of Mg3Al2Si3O12 Pyrope. An ab initio study with the CRYSTAL code. (2005) (129)
Ab Initio Quantum Simulation in Solid State Chemistry (2005) (127)
Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity (2004) (126)
Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code. (2017) (124)
Hartree-Fock study of lithium hydride with the use of a polarizable basis set (1984) (117)
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational study. (2014) (115)
The Periodic Hartree‐Fock Method and Its Implementation in the CRYSTAL Code (2000) (108)
On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates (2010) (107)
Ab initio characterization of the (0001) and (101̄0) crystal faces of α-alumina (1989) (105)
Ab initio Hartree-Fock investigation of the structural, electronic, and magnetic properties of Mn 3 O 4 (1999) (105)
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 (2011) (103)
Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite (2007) (103)
Treatment of Coulomb interactions in Hartree-Fock calculations of periodic systems (1983) (99)
The phase transition in alkaline-earth oxides: a comparison of ab initio Hartree-Fock and density functional calculations (1998) (94)
The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigation. (2013) (92)
Analytical Hartree–Fock gradients with respect to the cell parameter for systems periodic in three dimensions (2004) (90)
Elastic properties of six silicate garnet end members from accurate ab initio simulations (2014) (87)
Electronic, magnetic and crystal structure of Cr2O3 by theoretical methods (1996) (85)
Ab initio simulation of the IR spectra of pyrope, grossular, and andradite (2008) (83)
On the structural properties of NaCl: an ab initio study of the B1-B2 phase transition (1993) (83)
Co adsoprtion on MgO crystals: Hartree-fock calculations for regular adlayers on a (001) lattice plane (1987) (77)
Exact-exchange Hartree–Fock calculations for periodic systems. II. Results for graphite and hexagonal boron nitride† (1980) (77)
The multiple structures of vaterite (2013) (77)
Characterization of the electronic structure of crystalline compounds through their localized Wannier functions (2002) (75)
An ab-initio Hartree-Fock study of α-quartz and stishovite (1990) (75)
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids (2005) (74)
Ab initio Hartree-Fock treatment of ionic and semi-ionic compounds: state of the art (1992) (73)
Abinitio Hartree–Fock perturbed‐cluster treatment of local defects in crystals (1990) (71)
The CRYSTAL code, 1976-2020 and beyond, a long story. (2020) (71)
Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO (1993) (70)
The vibrational frequencies of forsterite Mg2SiO4: an all-electron ab initio study with the CRYSTAL code (2006) (69)
Ab-initio Hartree-Fock perturbed-cluster treatment of local chemisorption: isolated carbon monoxide on a periodic MgO(100) substrate (1989) (67)
A periodic ab initio extended basis set study of α-Al2O3 (1991) (66)
Quantum Mechnical Hartree‐Fock Study of the Elastic Properties of Li2S and Na2S (1993) (66)
The electronic structure of α-quartz: A periodic Hartree-Fock calculation (1987) (65)
On how differently the quasi-harmonic approximation works for two isostructural crystals: thermal properties of periclase and lime. (2015) (63)
High pressure elastic properties of minerals from ab initio simulations: the case of pyrope, grossular and andradite silicate garnets. (2014) (63)
Structural and vibrational properties of solid Mg(OH)2 and Ca(OH)2 – performances of various hamiltonians (2001) (63)
The vibrational spectrum of alpha-AlOOH diaspore: an ab initio study with the CRYSTAL code. (2007) (62)
First-principles study of the mechanisms of the pressure-induced dielectric anomalies in ferroelectric perovskites (2013) (61)
Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum (α-Al2O3) (2006) (61)
A new structural model for disorder in vaterite from first-principles calculations (2012) (61)
On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials (2009) (56)
Ab initio study of metallic beryllium (1982) (56)
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon (2013) (56)
Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum (2009) (54)
Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds (2008) (53)
A periodic ab initio study of the structure and relative stability of silica polymorphs (1998) (53)
Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer (2013) (52)
Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH. (2011) (51)
Structural, electronic and magnetic properties of KMF3(M=Mn, Fe, Co, Ni) (1997) (51)
High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion (2011) (50)
Structural, electronic and elastic properties of some fluoride crystals: an ab initio study (2003) (50)
Well localized crystalline orbitals obtained from Bloch functions: The case of KNbO 3 (2001) (49)
Vibrational spectrum of katoite Ca3Al2[(OH)4]3: a periodic ab initio study. (2006) (49)
Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite (1998) (48)
The structural, electronic and vibrational properties of LiOH and NaOH: an ab initio study (2004) (48)
ON THE USE OF SYMMETRY-ADAPTED CRYSTALLINE ORBITALS IN SCF-LCAO PERIODIC CALCULATIONS. I. THE CONSTRUCTION OF THE SYMMETRIZED ORBITALS (1998) (47)
Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System (2014) (47)
Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions (2011) (46)
On the electrostatic potential in linear periodic polymers (1994) (46)
A quantum mechanical study of the perovskite structure type of MgSiO3 (1993) (46)
Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems (2003) (46)
MECHANICAL AND MOLECULAR-PROPERTIES OF ICE-VIII FROM CRYSTAL-ORBITAL AB-INITIO CALCULATIONS (1994) (46)
A periodic ab initio Hartree-Fock calculation on corundum (1987) (46)
Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab Initio Study of Mg(OH)2 and β-Be(OH)2 (2004) (46)
Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations (2016) (45)
On choosing the best density functional approximation (2012) (45)
An ab initio Hartree—Fock study of silver chloride (1991) (45)
First-principles optical response of semiconductors and oxide materials (2011) (45)
Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code (2008) (44)
The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme. (2009) (44)
A new massively parallel version of CRYSTAL for large systems on high performance computing architectures (2012) (44)
Exact-exchange Hartree-Fock calculations for periodic systems. III. Ground-state properties of diamond (1980) (44)
Adsorption energies of NH3 and NH+4 in zeolites corrected for the long‐range electrostatic potential of the crystal (1994) (43)
Treatment of the exchange interactions in Hartree-Fock LCAO calculations of periodic systems (1988) (43)
CRYSTAL and EMBED, two computational tools for the ab initio study of electronic properties of crystals (2000) (43)
On the use of symmetry in configurational analysis for the simulation of disordered solids (2013) (43)
High-pressure decomposition of MCr2O4 spinels (M=Mg, Mn, Zn) by ab initio methods (1999) (43)
Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3. (2015) (43)
Titanium-Containing Zeolites. A Periodic ab Initio Hartree−Fock Characterization (1998) (43)
Analytical Hartree–Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions (2005) (42)
Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals (2011) (42)
The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] at the Γ point: A contribution from an ab initio periodic B3LYP calculation (2009) (42)
On the role of symmetry in the ab initio hartree‐fock linear‐combination‐of‐atomic‐orbitals treatment of periodic systems (1986) (42)
CO/MgO(001) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study (2001) (42)
Moderately-large-embedded-cluster approach to the study of local defects in solids. Vacancy and substitutional impurities in graphite (1979) (41)
Photoelasticity of crystals from theoretical simulations (2013) (41)
Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional (2010) (41)
Ab initio Hartree-Fock study of solid beryllium oxide: structure and electronic properties (1992) (41)
Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study (2010) (41)
Exact-exchange Hartree-Fock calculations for periodic systems. IV. Ground-state properties of cubic boron nitride. (1981) (40)
B3LYP Simulation of the Full Vibrational Spectrum of 45S5 Bioactive Silicate Glass Compared to v-Silica (2008) (40)
The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations. (2013) (40)
Ab initio study of MF 2 ÑMMn, Fe, Co, NiÖ rutile-type compounds using the periodic unrestricted Hartree-Fock approach (2000) (39)
Raman spectrum of NaAlSi2O6 jadeite. A quantum mechanical simulation (2014) (39)
Comment on "Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method" [J. Chem. Phys. 137, 204113 (2012)]. (2013) (39)
Vibration frequencies of Ca3Fe2Si3O12 andradite: an ab initio study with the CRYSTAL code. (2005) (38)
Performance of various Hamiltonians in the study of the piezoelectric properties of crystalline compounds: The case of BeO and ZnO (2002) (38)
Catalytic properties of F-centres at the magnesium oxide surface : Hydrogen abstraction from methane (1997) (38)
Ab initio study of the cation vacancy at the surface and in bulk MgO (2000) (38)
Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree–Fock and B3-LYP study (2002) (37)
Regular chemisorption of hydrogen on graphite in the crystalline orbital NDO approximation (1976) (37)
Periodic density functional theory and local-MP2 study of the librational modes of Ice XI. (2009) (37)
F center in LiF: A quantum mechanical ab initio investigation of the hyperfine interaction between the unpaired electron at the vacancy and its first seven neighbors (2001) (36)
Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases (2013) (36)
Near-Hartree–Fock wave functions for solids: The case of crystalline silicon (1992) (36)
Ab initio Hartree-Fock extended basis set calculation of the electronic structure of crystalline lithium oxide (1985) (35)
Hartree-fock ab-initio characterization of ionic crystal surfaces with a slab model. The (0001) face of α-Al2O3 (1987) (35)
Examining the Accuracy of Density Functional Theory for Predicting the Thermodynamics of Water Incorporation into Minerals: The Hydrates of Calcium Carbonate (2013) (34)
Periodic approach to the electronic structure and magnetic coupling in KCuF3, K2CuF4, and Sr2CuO2Cl2 low-dimensional magnetic systems (2004) (33)
Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite. (2015) (33)
H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach (2000) (33)
Calculation of the vibration frequencies of alpha-quartz: the effect of Hamiltonian and basis set. (2004) (33)
Hartree-Fock study of crystalline lithium nitride (1984) (31)
Comment on “First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001)” [Chem. Phys. Lett. 290 (1998) 255] (1999) (31)
Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations. (2016) (30)
Quantum-mechanical ab initio simulation of the Raman and IR spectra of Fe3Al2Si3O12 almandine. (2009) (30)
A quantum mechanical investigation of the electronic and magnetic properties of perovskite (1997) (30)
Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties (2018) (30)
Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals (2018) (29)
Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids (2013) (29)
The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study (2011) (29)
Electric field polarization in conventional density functional theory: from quasilinear to two-dimensional and three-dimensional extended systems. (2011) (29)
Ab initio Hartree–Fock approach to the study of polymers: Application to polyacetylenes (1984) (29)
Periodic unrestricted Hartree-Fock study of corundumlike Ti{sub 2}O{sub 3} and V{sub 2}O{sub 3} (1997) (29)
Hydrogen abstraction from methane by Li doped MgO: A periodic quantum mechanical study (1996) (29)
The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham scheme. (2011) (28)
Zinc oxide nanotubes: an ab initio investigation of their structural, vibrational, elastic, and dielectric properties. (2013) (28)
A theoretical investigation of the electronic structure and some thermodynamic properties of β-PbF2 (1988) (27)
Detailed ab-initio analysis of the magnetic coupling in CuF2 (2000) (27)
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation. (2009) (27)
Comparison of different approaches to the study of local defects in crystals. I. Theoretical considerations and computational schemes (1983) (27)
INTERACTION OF TI-ZEOLITES WITH WATER. A PERIODIC AB INITIO STUDY (1999) (27)
Ab initio HF versus semi-empirical results of chemisorption calculations of hydrogen on graphite (1981) (27)
Exact–exchange Hartree–Fock calculations for periodic systems (1981) (26)
Piezo-optic tensor of crystals from quantum-mechanical calculations. (2015) (26)
In silico infrared and Raman spectroscopy under pressure: the case of CaSnO3 perovskite. (2015) (26)
On the use of symmetry‐adapted crystalline orbitals in SCF‐LCAO periodic calculations. II. Implementation of the self‐consistent‐field scheme and examples (1998) (26)
Anharmonic thermal oscillations of the electron momentum distribution in lithium fluoride. (2015) (26)
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface. (2019) (26)
Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme. (2016) (25)
Multiple expansion of molecular charge distribution (1974) (25)
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods. (2019) (25)
Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations. (2016) (25)
Magnetic coupling in the weak ferromagnet CuF 2 (1999) (24)
The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations (2012) (24)
Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach. (2018) (24)
A quantum-mechanical study of the relative stability under pressure of MgSiO3-ilmenite, MgSiO3-perovskite, and MgO-periclase+SiO2-stishovite assemblage (1994) (24)
Superexchange interaction in K2NiF4 : an ab initio Hartree-Fock study (1995) (24)
On the structural, electronic and magnetic properties of MnCr2O4 spinel (1997) (24)
Ab initio Hartree-Fock modelling of zeolites: application to silico-chabazite (1993) (24)
Comparison between cluster and supercell approaches: the case of defects in diamond (2017) (23)
The Raman spectrum of CaCO 3 polymorphs calcite and aragonite . A combined experimental and computational study (2015) (23)
Ab initio study of the Electron Momentum Distribution of metallic lithium (1983) (23)
The MgO(110) surface and CO adsorption thereon. I. Clean (110) surface (1987) (23)
Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study (2005) (23)
Raman spectrum of pyrope garnet. A quantum mechanical simulation of frequencies, intensities, and isotope shifts. (2013) (23)
Quantum-mechanical calculation of the vibrational spectrum of beryl (Al4Be6Si12O36) at the Γ point (2006) (22)
Embedded-cluster and super-cell treatment of charged defects in crystals (1994) (22)
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study. (2014) (22)
Proton transfer in zeolites: A comparison between cluster and crystal calculations (1994) (21)
The electronic states of the neutral vacancy in diamond: a quantum mechanical approach (2016) (21)
Regular adsorption of CO molecules on LiF(001) (1993) (21)
Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: where it is shown how finite oligomer chains tend to the infinite periodic polymer. (2012) (20)
Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme (2011) (20)
Lithium trapped-hole centre in magnesium oxide. An ab initio supercell study (1998) (20)
Ab initioquantum-mechanical simulation of the Raman spectrum of grossular (2009) (20)
LCAO SCF crystalline orbital method in the CNDO approximation (1976) (20)
On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations. (2014) (20)
Calculation of the dielectric constant epsilon and first nonlinear susceptibility chi((2)) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code. (2009) (19)
Non-empirical pseudopotentials in the HF-LCAO approach to crystalline solids: comparison to all-electron results (1989) (19)
Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods (2018) (19)
Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene (1999) (19)
Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN. (2011) (19)
Convergence properties of the cluster model in the study of local perturbations in ionic systems. The case of bulk defects in MgO (1994) (18)
Ab initio periodic study of the conformational behavior of glycine helical homopeptides (2010) (18)
Regular phases of atomic hydrogen chemisorbed on graphite (1978) (18)
Correlation correction to the Hartree-Fock total energy of solids. II (1988) (18)
Structural and electronic properties of pyrope garnet : an ab initio study (1996) (18)
Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine (2009) (18)
Calculation of the static electronic second hyperpolarizability or chi(3) tensor of three-dimensional periodic compounds with a local basis set. (2009) (18)
Elasticity of grossular-andradite solid solution: an ab initio investigation. (2014) (18)
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 (2012) (18)
Calculation of the dynamic first electronic hyperpolarizability β(-ω(σ); ω(1), ω(2)) of periodic systems. Theory, validation, and application to multi-layer MoS2. (2015) (18)
Coupled Perturbed Hartree‐Fock Calculation of the Static Polarizability for Periodic Systems: Implementation in the CRYSTAL Code (2008) (17)
Structure and stability of the Al(OH)3 polymorphs doyleite and nordstrandite: a quantum mechanical ab initio study with the CRYSTAL06 code. (2009) (17)
Ab-initio quantum mechanical study of akdalaite (5Al 2 O 3 · H 2 O): structure and vibrational spectrum (2008) (17)
An ab initio Hartree–Fock study of the ilmenite-structured MgSiO3 (1992) (17)
Electron charge density and electron momentum distribution in magnesium oxide (1986) (17)
Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis (2018) (17)
Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis (2018) (16)
Vibrational Contribution to Static and Dynamic (Hyper)Polarizabilities of Zigzag BN Nanotubes Calculated by the Finite Field Nuclear Relaxation Method (2012) (16)
Search and Characterization of Transition State Structures in Crystalline Systems Using Valence Coordinates (2010) (16)
The infrared spectrum of spessartine Mn3Al2Si3O12: An ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0) (2011) (16)
Vibrational spectroscopy of hydrogens in diamond: a quantum mechanical treatment. (2018) (15)
Raman and infrared vibrational frequencies and elastic properties of solid BaFCl calculated with various Hamiltonians: an ab initio study (2005) (15)
Pressure effect on elastic anisotropy of crystals from ab initio simulations: the case of silicate garnets. (2014) (15)
The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum. (2017) (15)
The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response (2020) (15)
MINDO/3 calculations for periodic systems (1984) (15)
Trapped-hole centres containing lithium and sodium in MgO, CaO and SrO. An ab initio supercell study (1998) (14)
Periodic mindo/3 study of the reconstructed (111) surface of diamond (1987) (14)
Hartree–Fock study of polysulphur‐nitride. I. The isolated infinite chain (1984) (14)
Ab Initio Calculation of Piezoelectric and Ferroelectric Properties of NaNO2 (2004) (14)
Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab initio Study of Mg(OH)2 and β-Be(OH)2. (2004) (14)
Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all‐electron simulation with the CRYSTAL06 program (2010) (14)
The characterization of the VN H defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation (2018) (14)
Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca3Cr2Si3O12 uvarovite garnet (2010) (14)
The VN3H defect in diamond: a quantum-mechanical characterization. (2017) (13)
Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties. (2019) (13)
Convergence properties of the supercell approach in the study of local defects in solids (1994) (13)
Andradite-uvarovite solid solutions. An ab initio all-electtron quantum mechanical simulation with the CRYSTAL code (2009) (13)
Ab-mitio Hartree-Fock investigation of the surface features of LiH slabs of different thickness (1990) (13)
Comment on ``Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets'' (2010) (13)
Nuclear‐relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum‐mechanical approaches (2017) (13)
Regular chemisorption of hydrogen on graphite in the CO–NDO approximation. II (1976) (13)
Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds (2013) (13)
Elucidating the fundamental forces in protein crystal formation: the case of crambin† †Electronic supplementary information (ESI) available: Detailed computational details; description of the methodology used to compute the BSSE-corrected crystal formation energies and charge transfers; supplementar (2015) (13)
Periodic ab initio study of silico-faujasite (1997) (13)
The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation (2013) (12)
Hartree-Fock investigation of the electron momentum distribution in metallic beryllium (1982) (12)
Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals (2016) (12)
Comparison of the polarizability of periodic systems computed by using the length and velocity operators (2008) (12)
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. (2016) (12)
Erratum to: Elastic properties of six silicate garnet end members from accurate ab initio simulations (2014) (12)
Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method (2016) (11)
Periodic Hartree—Fock calculations involving core pseudopotentials (1988) (11)
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: a periodic Hartree-Fock and B3-LYP study. (2004) (11)
The adsorption of SiO molecules on MgO surfaces as a model for the silicon lever atomic force microscope (AFM) (1990) (11)
Periodic Hartree-Fock study of minerals: Tetracoordinated silica polymorphs (1991) (10)
Comparison of different approaches to the study of local defects in crystals. II. Substitutional impurities in the tight‐binding approximation (1983) (10)
A super-cell approach for the study of localized defects in solids: carbon substitution in bulk silicon (1994) (10)
Electromechanical Properties of Ba(1-x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations. (2017) (10)
Exact-exchange Hartree–Fock calculations for periodic systems: Directional Compton profiles of silicon in the impulse approximation (1981) (10)
Periodic ab initio study of the oxidizing sites in Ti-containing zeolites (1997) (10)
VOH center in magnesium oxide: an ab initio supercell study (2000) (10)
Periodic MINDO/3 study of the unreconstructed (111) surface of diamond and of hydrogen chemisorption thereon (1984) (10)
Correlation functional estimates of the dispersion intraction in semi-ionic compounds (1992) (10)
The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation. (2013) (10)
On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes (2012) (9)
The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities (2014) (9)
V OH and V OD centers in alkaline-earth oxides: An ab initio supercell study (2000) (9)
Periodic ab initio calculations of the spontaneous polarisation in ferroelectric NaNO2 (2002) (9)
Calculations of nickel band structure and adsorption on nickel thin films, using an extension of the CNDO formalism (1981) (9)
Theoretical study of sodium nitrite piezoelectricity and elasticity (2005) (9)
Transition metal materials: a first principles approach to the electronic structure of the insulating phase (1998) (9)
Ab initio periodic approach to electronic structure and magnetic exchange in A 2 CuO 2 X 2 (A=Ca,Sr and X=F,Cl) high-T c superconductor parent compounds (2003) (9)
Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties (2019) (8)
Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties. (2018) (8)
Substitutional boron and nitrogen pairs in diamond. A quantum mechanical vibrational analysis (2019) (8)
Low energy excitations in NiO based on a direct Δ-SCF approach (2018) (8)
Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods : The case of Mg 2 SiO 4 forsterite (2016) (8)
Nuclear motion effects on the density matrix of crystals: an ab initio Monte Carlo harmonic approach. (2012) (8)
Anomalous birefringence in andradite–grossular solid solutions: a quantum-mechanical approach (2013) (8)
Cluster and supercell calculations for carbon-doped silicon (1996) (7)
Singlet-singlet electron transitions in isoelectronic monosubstituted benzenes. a semi-empirical study by a modified CNDO—CI method (1978) (7)
Total Energy and Related Properties (1996) (7)
On the core expansion of metallic beryllium (1982) (7)
N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties (2020) (7)
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond (2018) (7)
Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method. (2012) (7)
Experimental and Theoretical Infrared Signatures of REMO3 (RE = La, Pr, Nd, Sm, and M = Co, Fe) Perovskites (2018) (7)
Implicit Solvation Using a Generalized Finite-Difference Approach in CRYSTAL: Implementation and Results for Molecules, Polymers, and Surfaces. (2018) (7)
Electronic structure characterization of six semiconductors through their localized Wannier functions (2003) (6)
The anisotropy of dielectric properties in the orthorhombic and hexagonal structures of Anhydrite – an ab initio and hybrid DFT study (2006) (6)
Problems and prospects in the ab initio treatment of pure and defective crystals (1987) (6)
Looking for $$sp^2$$sp2 carbon atoms in diamond: a quantum mechanical study of interacting vacancies (2018) (6)
A quantum mechanical periodic ab initio approach to materials science: the CRYSTAL program (1999) (6)
A New Technique for the Evaluation of Densities of States in ab initio Calculations of Periodic Systems (1984) (6)
Chemical and magnetic ordering derived from ab initio simulations: the case of β′-LiFeO2 (2010) (6)
On the Use of Benchmarks for Multiple Properties (2016) (6)
AB Initio Approach to the Ferroelectric Properties of ABO 3 Perovskites: The Case of KNbO 3 (2002) (6)
Hartree–Fock study of polysulphur nitride II. Three‐dimensional structures and interchain interactions (1988) (6)
Periodic ab Initio Study of the Electronic Structure of α-Al2O3 and AlN(w) Surfaces Based on Localized Wannier Functions (2004) (5)
The infrared spectrum of spessartine Mn 3 Al 2 Si 3 O 12 : An ab initio all electron simulation with five different functionals ( LDA , PBE , PBESOL , B 3 LYP and PBE 0 ) (2010) (5)
Chemisorption of periodic overlayers of atomic nitrogen on graphite (1978) (5)
Effects of substrate relaxation in regular chemisorption. Hydrogen on graphite (1976) (5)
Ab initio modeling of layered materials with the CRYSTAL code: an overview (2009) (5)
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra (2020) (5)
The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation. (2020) (4)
Structure and Vibrational spectra (2013) (4)
Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme (2016) (4)
Vibrational Spectroscopy of Minerals through Ab Initio Methods (2016) (4)
Different Approaches to the Study of the Electronic Properties of Periodic Systems (1988) (4)
Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulation (2010) (4)
An all-electron study of the low-lying excited states and optical constants of Al2O3 in the range 5–80 eV (2019) (4)
On the Models for the Investigation of Charged Defects in Solids: The Case of the VN- Defect in Diamond. (2019) (4)
The VN defect in diamond: A quantum mechanical simulation of the vibrational spectra and EPR properties (2020) (3)
Implementation of the Hartree-Fock Equations for Periodic Systems (1988) (3)
Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds (2014) (3)
Substitutional Nitrogen Atom in Diamond. A Quantum Mechanical Investigation of the Electronic and Spectroscopic Properties (2018) (3)
Large-scale B 3 LYP simulations of ibuprofen adsorbed in MCM-41 mesoporous silica as drug delivery system (3)
Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation. (2020) (3)
Light Hydrocarbon Molecules Absorbed on Graphite Equilibrium Configuration and Normal Coordinate Analysis (1974) (2)
The NV0 defects in diamond: A quantum mechanical characterization through its vibrational and Electron Paramagnetic Resonance spectroscopies (2022) (2)
Enhancement of spin susceptibility and electron-phonon coupling by exchange interaction in Li$_x$ZrNCl at low doping: insight from hybrid functional approaches (2016) (2)
First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystals. (2020) (2)
Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra. (2021) (2)
Point defects in the adsorption of rare gas atoms on a xenon crystal (1973) (2)
Comparative study of all-electron and core pseudo-potentials basis sets for periodic AB INITIO hartree-fock calculation: The case of MgSiO3-ilmenite (1993) (2)
Surface relaxation effects in the adsorption of neon on xenon crystals (1973) (2)
Microscopic characterization of oxygen defects in diamond as model for N3 and OK1 defects. A comparison of calculated and experimental Electron Paramagnetic Resonance data. (2020) (2)
Predicted strong spin-phonon interactions in Li-doped diamond. (2020) (2)
The NV-N+ charged pair in diamond: a quantum-mechanical investigation. (2021) (2)
AB Initio Study of the Periodic Carbon Monoxide Adsorption on the Basal Plane of Alpha-Alumina (1989) (2)
Electron Densities and Related Properties from the ab-initio Simulation of Crystalline Solids (2011) (2)
Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from the LiF molecule to the LiF 3D crystal (2006) (2)
Coupled perturbed HF/KS calculation of the dielectric constant of crystalline systems. The case of six members of the garnet family (2012) (2)
Anisotropic displacement parameters for molecular crystals from periodic HF and DFT calculations (2008) (2)
A promising carbon-based nanosheet as a suitable Na-anode material (2021) (2)
Corrigendum to “Trapped-hole centres containing lithium and sodium in MgO, CaO and SrO. An ab initio supercell study” (1999) (2)
Treatment of the Exchange Interactions in Hartree-Fock Linear Combination of Atomic Orbital Calculations of Periodic Systems (2)
Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra. (2020) (2)
The calculated energies and charge and spin distributions of the excited GR1 state in diamond. (2022) (2)
The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF3 (M = Mn, Fe, Co, Ni, Cu) perovskites. (2022) (1)
From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach (2020) (1)
Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O): Structure and vibrational spectrum, Locality: Theoretical structure (2008) (1)
VOHandVODcenters in alkaline-earth oxides: Anab initiosupercell study (2000) (1)
Strategies for the optimization of the structure of crystalline compounds (2021) (1)
Phase transitions and superexchange mechanism in transition metal compounds. The case of KMnF3 perovskite (2021) (1)
Ab initio study of the relative stability under pressure of MgSiO3-ilmenite, -perovskite, and (periclase + stishovite) (1994) (1)
Ab initio compressibility of metastable low albite: revealing a lambda-type singularity at pressures of the Earth’s upper mantle (2020) (1)
Spin susceptibility and electron-phonon coupling of two-dimensional materials by range-separated hybrid density functionals: Case study of Li x ZrNCl (2016) (1)
Self-trapped excitons in diamond: A Δ-SCF approach. (2022) (1)
The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields. Implementation in CRYSTAL code (2015) (1)
The Language of Band Theory (1996) (1)
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra (2020) (1)
Quantum‐Mechanical Modeling of Minerals (2016) (1)
On the structure and stability ofTi-zeolites. A comparison of cluster and periodicab initio calculations (1997) (0)
Erratum: Electronic and magnetic structure of KNiF3 perovskite [Phys. Rev. B 52, 2381 (1995)] (1997) (0)
Discussion about some parts of the CRYSTAL code - Work in progress (2008) (0)
Remembering Cesare Pisani (2012) (0)
SINGLET-SINGLET ELECTRON TRANSITIONS IN ISOELECTRONIC MONOSUBSTITUTED BENZENES. A SEMI-EMPIRICAL STUDY BY A MODIFIED CNDO-CI METHOD (1978) (0)
Quantum mechanical simulation of the vibrational properties of garnets (2005) (0)
Calculation of Observable Quantities in the HF Approximation (1988) (0)
Can hydrogen atoms saturate the four dangling bonds of the carbon atoms around the vacancy in diamond? A Quantum Mechanical investigation (0)
Neutron Diffraction Study of MgNH4PO4.6H20 (Struvite) and Survey of Water Molecules Donating Short Hydrogen Bonds (2001) (0)
The effect of charge and spin state on the Infrared spectra and hyperfine coupling constants of point defects in Silicon (2021) (0)
INVESTIGATIONS OF THE STRUCTURE AND SPECTRA OF DIFFERENT PHASES OF ICE BY CRYSTAL-ORBITAL COMPUTATIONS (1995) (0)
Exchange and correlation effects on the superconducting transition of two-dimensional multivalley semiconductors (2016) (0)
Theoretical Chemistry Accounts (2018) (0)
Characterization of the negatively charged NV defect through the spin density distribution and the hyperfine coupling constants (2021) (0)
Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine (2015) (0)
The Electronic Structures and Energies of the Lowest Excited States of the Ns0, Ns+, Ns− and Ns-H Defects in Diamond (2023) (0)
Experimental and Theoretical Infrared Signatures of REMO 3 ( RE = La , Pr , Nd , Sm , and M = Co , Fe ) (2019) (0)
The ferromagnetic and anti-ferromagnetic phases (cubic, tetragonal, orthorhombic) of KMnF3. A quantum mechanical investigation. (2021) (0)
Abstract of articlesCO adsorption on MgO crystals: Hartree-Fock calculations for regular adlayers on a (001) lattice plane (1987) (0)
Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy) (2016) (0)
First principles calculation of the vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] (2008) (0)
The effect of composition on phonon softening in ABO3-type perovskites: DFT modelling. (2022) (0)
Erratum: The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study (American Mineralogist (2011) 96 (1787-1798) DOI:10.2138/am.2013.615) (2013) (0)
Quantum mechanical simulation of various phases of KVF3 perovskite (2022) (0)
A Computational Multiscale Approach to the Modeling of dynamical properties of 45S5 Bioglass (2008) (0)
Large scale periodic B3LYP modeling of oxides relevant as biomaterials (2009) (0)
Advances in quantum ab initio calculations with the CRYSTAL code (2008) (0)
Geometrical Stability and Nonlinear Optical Properties of Crystallogen and Pnictogen Fullerene Analogues. (2022) (0)
The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case (2023) (0)
On the structure and stability of Ti-zeolites . A comparison of cluster and periodic ab initio calculations (0)
The role of the A monovalent cation in the AVF3 perovskite series. A quantum mechanical investigation. (2023) (0)
The superexchange mechanism in crystalline compounds. The case of KMF3 (M = Mn, Fe, Co, Ni) perovskites (2021) (0)
Raman activity of the longitudinal optical phonons of the LiNbO 3 crystal. Experimental determination and quantum mechanical simulation (2022) (0)
CRYSTAL and CRYSCOR: two powerful tools for the ab initio study of crystalline solids (2010) (0)
The infrared spectrum of orthoenstatite from reflectance experiments and firstprinciple simulations (2011) (0)
Scalars, vectors and tensors evolving from slabs to bulk (2018) (0)
Determination of the Macroscopic Electric Susceptibilities Χ (n) from the Microscopic (hyper)polarizabilities α, β and γ (2019) (0)
Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment (2021) (0)
BACK-DONATION IN THE ELECTRONIC STRUCTURE OF ALN(W) SURFACES. A PERIODIC AB INITIO STUDY (2005) (0)
Corundum by density functional theory and Hartree–Fock calculations (1996) (0)
Effect of crystal packing on the static polarizability and first-hyperpolarizability of crystalline urea: anab initiocomputational study (2010) (0)
COMPUTERS IN ANALYSIS, MOLECULAR MODELLING AND MOLECULAR DESIGN C167 (2005) (0)
The vibrational properties of katoite Ca3Al2[(OH)4]3: a periodic ab-initio study (2005) (0)
Determination of the macroscopic electric susceptibilities X from the microscopic (hyper)polarizabilities alpha, beta and gamma. (2004) (0)
The Raman spectrum of grossular garnet. A quantum mechanical simulation of frequencies and intensities (2014) (0)
Abstracts of Congress and Plenary Lectures (2011) (0)
On the structural, electronic and magnetic properties of spinel (2021) (0)
REVISION 2 1 The infrared vibrational spectrum of andradite-grossular solid 2 solutions . A quantum-mechanical simulation (2012) (0)
Scientific outline of Claudio Zicovich-Wilson (2018) (0)
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds (2022) (0)
Ab-initio quantum-mechanical calculation of electron charge-density in crystals (2005) (0)
Cesare Pisani: a life in science (2008) (0)

This paper list is powered by the following services:

What Schools Are Affiliated With Roberto Dovesi?

Roberto Dovesi is affiliated with the following schools:

University of Eastern Piedmont
University of Modena and Reggio Emilia
Universidad Autónoma del Estado de Morelos
University of Turin