Roberto Dovesi

Materials Chemistry · 2001–2018

A researcher in the Science corpus: 14 papers; trusts 5 researchers and is trusted by 4 researchers here, as inferred from the citation graph.

Subfields

• Materials Chemistry — 79 citations into it; #5,699 of 11,513 by trust here, #3,446 by citations
• Atomic and Molecular Physics, and Optics — 60 citations into it; #4,488 of 7,135 by trust here, #1,456 by citations
• Computational Chemistry & Drug Discovery — 14 citations into it

Whom Roberto Dovesi trusts overall

Their strongest outbound trust, strongest first, inferred from their citations.

1. Stefan Grimme
2. Claudio Marcelo Zicovich-Wilson
3. Fabien Pascale
4. Bijaya B. Karki
5. Axel D. Becke
6. Yan Zhao
7. Bartolomeo Civalleri

Who trusts Roberto Dovesi overall

1. Kirill Okhotnikov
2. Nicola Marzari

Papers from Roberto Dovesi's perspective

Ordered by how strongly the researchers Roberto Dovesi trusts endorse each paper. Same corpus, a different order for every researcher.

1. Handbook of vibrational spectroscopy
2. Taming multiple valency with density functionals: A case study of defective ceria
3. A long-range-corrected time-dependent density functional theory. (Journal of Chemical Physics)
4. Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
5. The SIESTA method; developments and applicability (Journal of Physics: Condensed Matter)
6. Physical properties of crystals
7. Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set (Journal of Computational Chemistry)
8. Dispersion-Corrected Mean-Field Electronic Structure Methods. (Chemical Reviews)
9. Nature of the electronic band gap in lanthanide oxides.
10. BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis (Computer Physics Communications)

Their papers

• CRYSTAL14: A program for the ab initio investigation of crystalline solids (2014) — 1,200 citations
• A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations (2001) — 173 citations
• The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code (2004) — 807 citations
• Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set (2004) — 452 citations
• Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches (2001) — 206 citations
• Quantum‐mechanical condensed matter simulations with CRYSTAL (2018) — 1,506 citations
• Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations (2008) — 202 citations
• Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3 Calcite (2006) — 181 citations
• Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study (2006) — 167 citations
• CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals (2005) — 850 citations
• The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation (2004) — 172 citations
• Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity (2004) — 137 citations
• Full piezoelectric tensors of wurtzite and zinc blende ZnO and ZnS by first-principles calculations (2003) — 201 citations
• Hartree–Fock geometry optimisation of periodic systems with the Crystal code (2001) — 240 citations