Artigos com autorizações de acesso público - Luigi GenoveseSaiba mais
Não disponíveis em nenhum local: 4
Soft-sphere continuum solvation in electronic-structure calculations
G Fisicaro, L Genovese, O Andreussi, S Mandal, NN Nair, N Marzari, ...
Journal of chemical theory and computation 13 (8), 3829-3845, 2017
Autorizações: Swiss National Science Foundation, European Commission
Toward fast and accurate evaluation of charge on-site energies and transfer integrals in supramolecular architectures using linear constrained density functional theory (CDFT …
LE Ratcliff, L Grisanti, L Genovese, T Deutsch, T Neumann, D Danilov, ...
Journal of chemical theory and computation 11 (5), 2077-2086, 2015
Autorizações: US Department of Energy, National Fund for Scientific Research, Belgium …
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
W Dawson, A Degomme, M Stella, T Nakajima, LE Ratcliff, L Genovese
Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (3), e1574, 2022
Autorizações: UK Engineering and Physical Sciences Research Council
Enhancing the Flexibility of First Principles Simulations of Materials via Wavelets
LE Ratcliff, L Genovese
Theory and Simulation in Physics for Materials Applications: Cutting-Edge …, 2020
Autorizações: UK Engineering and Physical Sciences Research Council
Disponíveis em algum local: 52
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
Autorizações: US National Science Foundation, US Department of Energy, Swiss National …
Recent developments in the ABINIT software package
X Gonze, F Jollet, FA Araujo, D Adams, B Amadon, T Applencourt, ...
Computer physics communications 205, 106-131, 2016
Autorizações: National Fund for Scientific Research, Belgium, Natural Sciences and …
Daubechies wavelets as a basis set for density functional pseudopotential calculations
L Genovese, A Neelov, S Goedecker, T Deutsch, SA Ghasemi, A Willand, ...
The Journal of chemical physics 129 (1), 2008
Autorizações: Swiss National Science Foundation
Energy landscape of fullerene materials: A comparison of boron to boron nitride and carbon
S De, A Willand, M Amsler, P Pochet, L Genovese
Phys. Rev. Lett 106, 225502, 2011
Autorizações: Swiss National Science Foundation
Challenges in large scale quantum mechanical calculations
LE Ratcliff, S Mohr, G Huhs, T Deutsch, M Masella, L Genovese
Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (1), e1290, 2017
Autorizações: US Department of Energy, European Commission
Daubechies wavelets for linear scaling density functional theory
S Mohr, LE Ratcliff, P Boulanger, L Genovese, D Caliste, T Deutsch, ...
The Journal of chemical physics 140 (20), 2014
Autorizações: European Commission
Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
A Willand, YO Kvashnin, L Genovese, Á Vázquez-Mayagoitia, AK Deb, ...
The Journal of chemical physics 138 (10), 2013
Autorizações: Swiss National Science Foundation
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
G Fisicaro, L Genovese, O Andreussi, N Marzari, S Goedecker
The Journal of chemical physics 144 (1), 2016
Autorizações: European Commission
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
LE Ratcliff, W Dawson, G Fisicaro, D Caliste, S Mohr, A Degomme, ...
The Journal of chemical physics 152 (19), 2020
Autorizações: UK Engineering and Physical Sciences Research Council
Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding
HTH Chan, MA Moesser, RK Walters, TR Malla, RM Twidale, T John, ...
Chemical science 12 (41), 13686-13703, 2021
Autorizações: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
Roadmap on electronic structure codes in the exascale era
V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, ...
Modelling and Simulation in Materials Science and Engineering 31 (6), 063301, 2023
Autorizações: US Department of Energy, US Department of Defense, Department of Science …
Structural metastability of endohedral silicon fullerenes
A Willand, M Gramzow, S Alireza Ghasemi, L Genovese, T Deutsch, ...
Physical Review B—Condensed Matter and Materials Physics 81 (20), 201405, 2010
Autorizações: Swiss National Science Foundation
Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods
SA Ghasemi, M Amsler, RG Hennig, S Roy, S Goedecker, TJ Lenosky, ...
Physical Review B—Condensed Matter and Materials Physics 81 (21), 214107, 2010
Autorizações: Swiss National Science Foundation
First-principles prediction of stable SiC cage structures and their synthesis pathways
P Pochet, L Genovese, D Caliste, I Rousseau, S Goedecker, T Deutsch
Physical Review B—Condensed Matter and Materials Physics 82 (3), 035431, 2010
Autorizações: Swiss National Science Foundation
Linear scaling DFT calculations for large tungsten systems using an optimized local basis
S Mohr, M Eixarch, M Amsler, MJ Mantsinen, L Genovese
Nuclear Materials and Energy 15, 64-70, 2018
Autorizações: US National Science Foundation, US Department of Energy, Swiss National …
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
S Mohr, W Dawson, M Wagner, D Caliste, T Nakajima, L Genovese
Journal of Chemical Theory and Computation 13 (10), 4684-4698, 2017
Autorizações: European Commission
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