about
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.Boronate ligands in materials: determining their local environment by using a combination of IR/solid-state NMR spectroscopies and DFT calculations.Catalytic reaction mechanism of Mn-doped nanoporous aluminophosphates for the aerobic oxidation of hydrocarbons.Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces.Periodic density functional theory studies of Li-doped polythiophene: dependence of electronic and structural properties on dopant concentration.Ab initio simulation of the IR spectra of pyrope, grossular, and andradite.Electronic charge density analysis of Li-doped polyacetylene: molecular vs periodic descriptions and nature of Li-to-chain bonding.The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation.In situ disorder-order transformation in synthetic gallosilicate zeolites with the NAT topology.Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces.Local-MP2 electron correlation method for nonconducting crystals.Cluster and periodic calculations of the ethene protonation reaction catalyzed by theta-1 zeolite: influence of method, model size, and structural constraints.On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.The isobutylene-isobutane alkylation process in liquid HF revisited.Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations.On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations.Chemical interaction of water molecules with framework Al in acid zeolites: a periodic ab initio study on H-clinoptilolite.Raman spectrum of pyrope garnet. A quantum mechanical simulation of frequencies, intensities, and isotope shifts.Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham MethodCRYSTAL14: A program for theab initioinvestigation of crystalline solidsRole of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion termPreferential Location of Ge in the Double Four-Membered Ring Units of ITQ-7 ZeoliteSynthesis of Aluminosilicate Natrolites and Control of Their Tetrahedral Atom OrderingHost–Guest Stabilization of a Zeolite Strained Framework: In Situ Transformation of Zeolite MTW into the Less Dense and More Strained ITWCorrection to Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by Small Methylimidazolium CationsZeolite Synthesis in Fluoride Media: Structure Direction toward ITW by Small Methylimidazolium CationsIn SituTransformation of TON Silica Zeolite into the Less Dense ITW: Structure-Direction Overcoming Framework Instability in the Synthesis of SiO2ZeolitesInfrared Investigation of Fluoride Occluded in Double Four-Member Rings in ZeolitesInitial structure of cetyltrimethylammonium bromide micelles in aqueous solution from molecular dynamics simulationsSymmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation MethodsSerpentine polymorphism: a quantitative insight from first-principles calculationsKatoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transitionUnderstanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic BasisPeriodic Quantum Chemical Studies on Anhydrous and Hydrated Acid ClinoptiloliteStructural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT studyExceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic FrameworkComparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis FunctionsProperties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals
P50
Q39185965-0E970629-5C35-41CC-A235-370ADCD9893AQ39492857-64D30FA4-1928-459D-B50F-8EB28CF1CD62Q42792296-CFBB2B96-4014-467D-912B-FCA393274634Q43265314-0AF44D69-4270-4EE0-8FB5-44373548A14FQ43723876-465C519E-2967-4D2C-B7A8-256A30305608Q44450282-7318F110-DB29-4404-BB30-63FB523E483FQ44743364-39B9802C-EDCE-441F-8444-41923D61D47AQ44762748-AA27E57A-64BD-40C5-9958-F27627375B06Q45114521-EEE39180-6CEA-4A22-91E8-C8A8A14B6D4CQ46260123-7D40EC4B-F8C2-4B94-AC9E-FA9B78FB9FB1Q46442136-153AA4BC-916E-4C51-824A-72B9CD43ED86Q47212674-757DE229-7162-47F7-83DD-D740F25FCE36Q48582908-E0A33BC2-D1D9-44D4-8DDF-4418E8736AB5Q50092309-AE3CB166-5D60-464A-B620-F23E91748AE0Q50200841-66108004-B1DD-40A2-B328-DF600D9F9F1EQ50781246-EF125159-C319-410D-9340-440059A48C76Q50943541-330B073B-B607-4A6E-BDDD-9448220ED603Q54763702-7C786D61-7907-4BED-B11E-419C8F130430Q55518277-0CE855A6-F12E-42C2-BFA4-37D7BD18067DQ57886996-1FFC2D36-7E4A-4A83-B2B3-09EC0AAF4CAEQ57887040-650F6C10-A978-4A6A-83B8-41CE71030601Q57887168-D48F4F1F-11FD-4AD3-B3FC-3A9351778860Q58000746-F7D079C8-3959-45F7-AAE7-79DEBF0FDFCDQ59939389-85B7D6D3-2CD6-4E15-BC9B-FCA449C556BBQ59939390-90DB61CF-E471-4843-A242-D2CD19AFE3A6Q59939393-E4E848DA-3D50-4320-BDEA-36250B5D3804Q59939395-76D3C422-7FC3-4A8D-8B53-341476F4E9FFQ59939397-9019825A-D5CE-442F-9FFF-870F003CE1DBQ59939408-C416F782-B5A9-4145-8746-508925083F9CQ61517670-0C3E3859-595E-4C82-ACD3-0BB011A93A35Q62124305-3AC186BD-D03A-4144-9156-0DD3578B766CQ62578949-80D5A936-A7D7-4D1A-9F9A-FB1D1B3B73CEQ62578951-4816E605-EECA-46F2-ADE7-FF8965339A43Q62578955-A3C1EE5C-D22F-499E-B4E2-C1F864168446Q62578957-4BF7DEE5-9795-4570-A016-8A4DF1097ED4Q62578959-F3743E1A-8107-4362-9F54-FFEEBB687160Q62578965-531D117B-7B83-4B84-98D3-5DD452272540Q62578971-3E8C411D-5591-498E-8A92-9BC1B93043BAQ62578972-FD804E12-CCAC-4778-AC9E-B59DE0B5D42FQ62578973-DC058944-8DD7-40A3-BC09-F993E852116E
P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Claudio Marcelo Zicovich-Wilson
@ast
Claudio Marcelo Zicovich-Wilson
@en
Claudio Marcelo Zicovich-Wilson
@es
Claudio Marcelo Zicovich-Wilson
@nl
Claudio Marcelo Zicovich-Wilson
@sl
type
label
Claudio Marcelo Zicovich-Wilson
@ast
Claudio Marcelo Zicovich-Wilson
@en
Claudio Marcelo Zicovich-Wilson
@es
Claudio Marcelo Zicovich-Wilson
@nl
Claudio Marcelo Zicovich-Wilson
@sl
altLabel
Claudio M. Zicovich-Wilson
@en
prefLabel
Claudio Marcelo Zicovich-Wilson
@ast
Claudio Marcelo Zicovich-Wilson
@en
Claudio Marcelo Zicovich-Wilson
@es
Claudio Marcelo Zicovich-Wilson
@nl
Claudio Marcelo Zicovich-Wilson
@sl
P1053
B-7789-2015
P106
P1153
7003791811
P21
P31
P3829
P496
0000-0001-6116-9166