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Structure: Internal structure identifier : 47709

Il lessico del colore tra Italia e Francia in età moderna

Julia Castiglione , Margherita Quaglino , Simona Rinaldi , Anna Sconza
Studi di Memofonte, 30, , 194 p., 2023
Special issue hal-04176686v1

Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme

Michel Rérat , L. Maschio , B. Kirtman , B. Civalleri , R. Dovesi
Journal of Chemical Theory and Computation, 2016, 12 (1), pp.107--113. ⟨10.1021/acs.jctc.5b00791⟩
Journal articles hal-01495775v1

Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach

Simone Salustro , Anna Maria Ferrari , Francesco Silvio Gentile , Jacques Kontak Desmarais , Michel Rérat , et al.
Journal of Physical Chemistry A, 2018, 122 (2), pp.594 - 600. ⟨10.1021/acs.jpca.7b11551⟩
Journal articles hal-01692817v1

Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization

K.E. El-Kelany , Philippe Carbonnière , A. Erba , Jean-Marc Sotiropoulos , Michel Rérat
Journal of Physical Chemistry C, 2016, 120 (14), pp.7795--7803. ⟨10.1021/acs.jpcc.5b11929⟩
Journal articles hal-01495411v1

Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN.

M. Halo , S. Casassa , L. Maschio , C. Pisani , Roberto Dovesi , et al.
Physical Chemistry Chemical Physics, 2011, 13, pp.4434-4443. ⟨10.1039/c0cp01687j⟩
Journal articles hal-01536065v1
Image document

Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method

Jacques Desmarais , Alessandro Erba , Jean-Pierre Flament , Bernard Kirtman
Journal of Chemical Theory and Computation, 2021, 17 (8), pp.4712-4732. ⟨10.1021/acs.jctc.1c00460⟩
Journal articles hal-03324105v1

Pre-diagnostic blood immune markers, incidence and progression of B-cell lymphoma and multiple myeloma: Univariate and functionally informed multivariate analyses

R. Vermeulen , F. Saberi Hosnijeh , B. Bodinier , L. Portengen , Benoit Liquet , et al.
International Journal of Cancer, 2018, 143 (6), pp.1335-1347. ⟨10.1002/ijc.31536⟩
Journal articles hal-02134607v1

Spin–orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

Jacques Desmarais , Stanislav Komorovsky , Jean-Pierre Flament , Alessandro Erba
Journal of Chemical Physics, 2021, 154 (20), pp.204110. ⟨10.1063/5.0051447⟩
Journal articles hal-03265409v1

Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface

Alessandro Erba , Jefferson Maul , Matteo Ferrabone , Philippe Carbonnière , Michel Rérat , et al.
Journal of Chemical Theory and Computation, 2019, ⟨10.1021/acs.jctc.9b00293⟩
Journal articles hal-02123168v1

Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation

Philippe Carbonnière , Alessandro Erba , Falk Richter , Roberto Dovesi , Michel Rérat
Journal of Chemical Theory and Computation, 2020, 16 (5), pp.3343-3351. ⟨10.1021/acs.jctc.9b01061⟩
Journal articles hal-02541536v1

An all-electron study of the low-lying excited states and optical constants of Al2O3 in the range 5-80 eV

William Mackrodt , Michel Rérat , Francesco Silvio Gentile , Roberto Dovesi
Journal of Physics: Condensed Matter, 2019, 32 (8), pp.085901. ⟨10.1088/1361-648X/ab4c0e⟩
Journal articles hal-02310131v1
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Third order non-linear optical susceptibilities ( χ 3 ) of yttria stabilized cubic hafnium(IV) oxide

Hassan Denawi , Jacques Demarais , C.S. Praveen , Michel Rérat , Panaghiotis Karamanis
Chemical Physics Letters, 2021, 785, pp.139157. ⟨10.1016/j.cplett.2021.139157⟩
Journal articles hal-03418749v1

The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites

Fabien Pascale , Klaus Doll , Alexander Platonenko , Michel Rérat , Roberto Dovesi
Physical Chemistry Chemical Physics, 2022, 24 (21), pp.12950-12960. ⟨10.1039/D2CP01176J⟩
Journal articles hal-03763000v1

Adiabatic connection in spin-current density functional theory

Jacques Desmarais , Jean-Pierre Flament , Alessandro Erba
Physical Review B, 2020, 102 (23), ⟨10.1103/PhysRevB.102.235118⟩
Journal articles hal-03095209v1

A multi-technique comparison of the electronic properties of pristine and nitrogen-doped polycrystalline SnO2

S. Livraghi , N. Barbero , S. Agnoli , C. Barolo , G. Granozzi , et al.
Physical Chemistry Chemical Physics, 2016, 18 (32), pp.22617-22627. ⟨10.1039/c6cp02822e⟩
Journal articles hal-03612961v1

The VN3H defect in diamond: A quantum-mechanical characterization

F.S. Gentile , S. Salustro , M. Causà , A. Erba , Philippe Carbonnière , et al.
Physical Chemistry Chemical Physics, 2017, 19 (33), pp.22221-22229. ⟨10.1039/c7cp03957c⟩
Journal articles hal-01679468v1

Calculation of the dielectric constant and first nonlinear susceptibility ?(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code

V. Lacivita , Michel Rérat , B. Kirtman , M. Ferrero , R. Orlando , et al.
Journal of Chemical Physics, 2009, 131 (20), ⟨10.1063/1.3267048⟩
Journal articles hal-01617911v1

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

L. Maschio , Michel Rérat , B. Kirtman , Roberto Dovesi
Journal of Chemical Physics, 2015, 143 (24), ⟨10.1063/1.4937770⟩
Journal articles hal-01546722v1

La pratique des opinions dissidentes en Italie

Julien Giudicelli , Gustavio Zagrebelsky
Translation hal-01944235v1

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

Yves Noël , M. Delapierre , L. Maschio , Michel Rérat , C.M. Zicivichi-Wilson , et al.
International Journal of Quantum Chemistry, 2012, 112 (9), pp.2098-2108. ⟨10.1002/qua.23195⟩
Journal articles hal-00687882v1

Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis

S. Salustro , F.S. Gentile , P. d'Arco , B. Civalleri , Michel Rérat , et al.
Carbon, 2018, 129, pp.349-356. ⟨10.1016/j.carbon.2017.12.011⟩
Journal articles hal-01657510v1

Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect

Michel Rérat , Panaghiotis Karamanis , B. Civalleri , L. Maschio , V. Lacivita , et al.
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (2), pp.1-15. ⟨10.1007/s00214-017-2187-7⟩
Journal articles hal-01689447v1
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Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme

Valentina Lacivita , Michel Rérat , Roberto Orlando , Roberto Dovesi , Philippe D’arco
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (3), pp.81. ⟨10.1007/s00214-016-1835-7⟩
Journal articles hal-01292442v1
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Raman activity of the longitudinal optical phonons of the LiNbO 3 crystal: Experimental determination and quantum mechanical simulation

Bernardo A. Nogueira , Michel Rérat , Rui Fausto , Chiara Castiglioni , Roberto Dovesi
Journal of Raman Spectroscopy, 2022, 53 (11), pp.1904-1914. ⟨10.1002/jrs.6426⟩
Journal articles hal-03763009v1

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

P. Labèguerie , Fabien Pascale , M. Mérawa , C. Zicovich-Wilson , N. Makhouki , et al.
The European Physical Journal B: Condensed Matter and Complex Systems, 2005, 43 (4), pp.453 - 461. ⟨10.1140/epjb/e2005-00078-6⟩
Journal articles istex hal-01891686v1

Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab Initio Study of Mg(OH) 2 and β-Be(OH) 2

Piero Ugliengo , Fabien Pascale , Mohammadou Mérawa , Pierre Labèguerie , Sergio Tosoni , et al.
Journal of Physical Chemistry B, 2004, 108 (36), pp.13632 - 13637. ⟨10.1021/jp047514v⟩
Journal articles istex hal-01891683v1

Hybrid sulfurothioate-based electrolyte improving aesthetics, performance, and stability of transparent NIR-dye-sensitized solar cells

Waad Naim , Fionnuala Grifoni , Vijay Challuri , David Mathiron , Sylvain Ceurstemont , et al.
Cell Reports Physical Science, 2023, pp.101455. ⟨10.1016/j.xcrp.2023.101455⟩
Journal articles hal-04131365v1

Effect of crystal packing on the static polarizability and first-hyperpolarizability of crystalline urea: an ab initio computational study

Bartolomeo Civalleri , Mauro Ferrero , Michel Rérat , Roberto Orlando , Roberto Dovesi
Acta Crystallographica Section A : Foundations of Crystallography [1968-2013], 2010, 66 (a1), pp.s70--s70. ⟨10.1107/s010876731009851x⟩
Journal articles hal-01617910v1

L’opinion dissidente en Italie

Julien Giudicelli , Gustavo Zagrebelsky
Translation hal-04072256v1

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

Raffaella Demichelis , Yves Noel , Philippe d'Arco , Michel Rérat , Claudio Zicovich-Wilson , et al.
Journal of Physical Chemistry C, 2011, 115 (18), pp.8876-8885. ⟨10.1021/jp110704x⟩
Journal articles hal-00650759v1