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The unique Raman fingerprint of boron nitride substitution patterns in graphene.Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea.Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry.Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods.Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study.Ab initio periodic study of the conformational behavior of glycine helical homopeptides.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.Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of ⁴He nanodroplets on surfaces: ⁴He/graphene.Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations.The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: a periodic Hartree-Fock and B3-LYP study.Ab initio calculation of the crystalline structure and IR spectrum of polymers: nylon 6 polymorphs.Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme.Neutral vs zwitterionic glycine forms at the water/silica interface: structure, energies, and vibrational features from B3LYP periodic simulations.The vibrational spectrum of alpha-AlOOH diaspore: an ab initio study with the CRYSTAL code.Isoreticular zirconium-based metal-organic frameworks: discovering mechanical trends and elastic anomalies controlling chemical structure stability.Identifying the role of terahertz vibrations in metal-organic frameworks: from gate-opening phenomenon to shear-driven structural destabilization.Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)Implicit solvation using a generalized finite-difference approach in CRYSTAL: implementation and results for molecules, polymers and surfacesAnisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculationsHigh-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansionAssessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular CrystalsRange-separated double-hybrid density-functional theory applied to periodic systemsBenchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on grapheneCRYSTAL14: A program for theab initioinvestigation of crystalline solidsDouble-hybrid density-functional theory applied to molecular crystalsOxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigationApproaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiHAb initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 methodPeriodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis setsRole of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion termHydrogen storage of Mg–Zn mixed metal borohydridesTheoretical and experimental study on Mg(BH4)2–Zn(BH4)2 mixed borohydridesAssessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP CalculationsA computational multiscale strategy to the study of amorphous materialsAn ab initio parameterized interatomic force field for hydroxyapatiteA quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surfaceNew ultrasoft pseudopotentials for the study of silicatesInterfacing CRYSTAL/AMBER to Optimize QM/MM Lennard⁻Jones Parameters for Water and to Study Solvation of TiO₂ Nanoparticles
P50
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P50
description
hulumtues
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հետազոտող
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Bartolomeo Civalleri
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Bartolomeo Civalleri
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Bartolomeo Civalleri
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Bartolomeo Civalleri
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Bartolomeo Civalleri
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type
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Bartolomeo Civalleri
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Bartolomeo Civalleri
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Bartolomeo Civalleri
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Bartolomeo Civalleri
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Bartolomeo Civalleri
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Bartolomeo Civalleri
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Bartolomeo Civalleri
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Bartolomeo Civalleri
@es
Bartolomeo Civalleri
@nl
Bartolomeo Civalleri
@sl
P106
P1153
6701475432
P21
P31
P496
0000-0003-3198-3161