Author Search Results :: Library Catalog

1
Vibrational Spectroscopy of Minerals through Ab Initio Methods by de la Pierre, Marco, Demichelis, Raffaella, Dovesi, R.

Published 2016

Get full text
QR Code
2
Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3 by Erba, A., Maul, J., Demichelis, Raffaella, Dovesi, R.

Published 2015

Get full text
QR Code
3
Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate by Demichelis, Raffaella, Raiteri, Paolo, Gale, Julian, Dovesi, R.

Published 2013

Get full text
QR Code
4
A new structural model for disorder in vaterite from first-principles calculations by Demichelis, Raffaella, Raiteri, Paolo, Gale, Julian, Dovesi, R.

Published 2012

Get full text
QR Code
5
On the Performance of Eleven DFT Functionals in the Description of the Vibrational Propertiesof Aluminosilicates by Demichelis, Raffaella, Civalleri, B., Ferrabone, M., Dovesi, R.

Published 2010

Get full text
QR Code
6
Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds by De La Pierre, Marco, Orlando, R., Dovesi, R.

Published 2014

Get full text
QR Code
7
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation by D’Arco, P., Noel, Y., Demichelis, Raffaella, Dovesi, R.

Published 2009

Get full text
QR Code
8
Performance of 12 DFT Functionals in the Study of Crystal Systems: Al2SiO5 Orthosilicates and Al Hydroxides as a Case Study by Demichelis, Raffaella, Civalleri, B., D'Arco, P., Dovesi, R.

Published 2010

Get full text
QR Code
9
Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite by Erba, A., Maul, J., De La Pierre, Marco, Dovesi, R.

Published 2015

Get full text
QR Code
10
Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine by Valenzano, L., Meyer, A., Demichelis, Raffaella, Civalleri, B., Dovesi, R.

Published 2009

Get full text
QR Code
11
Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code by Demichelis, Raffaella, Civalleri, B., Noel, Y., Meyer, A., Dovesi, R.

Published 2008

Get full text
QR Code
12
Magnetic Interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 Garnets. An ab initio All-Electron Quantum Mechanical Simulation by Meyer, A., Perger, W., Demichelis, Raffaella, Civalleri, B., Dovesi, R.

Published 2010

Get full text
QR Code
13
Physico-chemical features of aluminum hydroxides as modeled with 2 the hybrid B3LYP functional and localized basis functions by Demichelis, Raffaella, Noel, Y., Ugliengo, P., Zicovich-Wilson, C., Dovesi, R.

Published 2011

Get full text
QR Code
14
On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials by Noel, Y., D'Arco, P., Demichelis, Raffaella, Zicovich-Wilson, C., Dovesi, R.

Published 2010

Get full text
QR Code
15
Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine by Ferrari, A., Demichelis, Raffaella, Pascale, F., Meyer, A., Maschio, L., Dovesi, R.

Published 2015

Get full text
QR Code
16
The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code by Demichelis, Raffaella, Noel, Y., Civalleri, B., Roetti, C., Ferrero, M., Dovesi, R.

Published 2007

Get full text
QR Code
17
Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum by Noel, Y., Demichelis, Raffaella, Pascale, F., Ugliengo, P., Orlando, R., Dovesi, R.

Published 2009

Get full text
QR Code
18
Structure and Vibrational Spectra by Dovesi, R., Ferrari, A., De La Pierre, Marco, Orlando, R., Noël, Y.

Published 2013

Get full text
QR Code
19
Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum by Demichelis, Raffaella, Noel, Y., Zicovich-Wilson, C., Roetti, C., Valenzano, L., Dovesi, R.

Published 2008

Get full text
QR Code
20
On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations by Orlando, R., De La Pierre, M, Zicovich-Wilson, C., Erba, A., Dovesi, R.

Published 2014

Get full text
QR Code

Search Results - Dovesi, R.

Vibrational Spectroscopy of Minerals through Ab Initio Methods by de la Pierre, Marco, Demichelis, Raffaella, Dovesi, R.

Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3 by Erba, A., Maul, J., Demichelis, Raffaella, Dovesi, R.

Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate by Demichelis, Raffaella, Raiteri, Paolo, Gale, Julian, Dovesi, R.

A new structural model for disorder in vaterite from first-principles calculations by Demichelis, Raffaella, Raiteri, Paolo, Gale, Julian, Dovesi, R.

On the Performance of Eleven DFT Functionals in the Description of the Vibrational Propertiesof Aluminosilicates by Demichelis, Raffaella, Civalleri, B., Ferrabone, M., Dovesi, R.

Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds by De La Pierre, Marco, Orlando, R., Dovesi, R.

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation by D’Arco, P., Noel, Y., Demichelis, Raffaella, Dovesi, R.

Performance of 12 DFT Functionals in the Study of Crystal Systems: Al2SiO5 Orthosilicates and Al Hydroxides as a Case Study by Demichelis, Raffaella, Civalleri, B., D'Arco, P., Dovesi, R.

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite by Erba, A., Maul, J., De La Pierre, Marco, Dovesi, R.

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine by Valenzano, L., Meyer, A., Demichelis, Raffaella, Civalleri, B., Dovesi, R.

Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code by Demichelis, Raffaella, Civalleri, B., Noel, Y., Meyer, A., Dovesi, R.

Magnetic Interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 Garnets. An ab initio All-Electron Quantum Mechanical Simulation by Meyer, A., Perger, W., Demichelis, Raffaella, Civalleri, B., Dovesi, R.

Physico-chemical features of aluminum hydroxides as modeled with 2 the hybrid B3LYP functional and localized basis functions by Demichelis, Raffaella, Noel, Y., Ugliengo, P., Zicovich-Wilson, C., Dovesi, R.

On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials by Noel, Y., D'Arco, P., Demichelis, Raffaella, Zicovich-Wilson, C., Dovesi, R.

Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine by Ferrari, A., Demichelis, Raffaella, Pascale, F., Meyer, A., Maschio, L., Dovesi, R.

The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code by Demichelis, Raffaella, Noel, Y., Civalleri, B., Roetti, C., Ferrero, M., Dovesi, R.

Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum by Noel, Y., Demichelis, Raffaella, Pascale, F., Ugliengo, P., Orlando, R., Dovesi, R.

Structure and Vibrational Spectra by Dovesi, R., Ferrari, A., De La Pierre, Marco, Orlando, R., Noël, Y.

Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum by Demichelis, Raffaella, Noel, Y., Zicovich-Wilson, C., Roetti, C., Valenzano, L., Dovesi, R.

On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations by Orlando, R., De La Pierre, M, Zicovich-Wilson, C., Erba, A., Dovesi, R.

Search Tools: