Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
Ratcliff, Laura E, Dawson, William, Fisicaro, Giuseppe, Caliste, Damien, Mohr, Stephan, Degomme, Augustin, Videau, Brice, Cristiglio, Viviana, Stella, Martina, D'Alessandro, Marco, Goedecker, Stefan, Nakajima, Takahito, Deutsch, Thierry, Genovese, Luigi
Published in The Journal of chemical physics (21.05.2020)
Published in The Journal of chemical physics (21.05.2020)
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Daubechies wavelets for linear scaling density functional theory
Mohr, Stephan, Ratcliff, Laura E, Boulanger, Paul, Genovese, Luigi, Caliste, Damien, Deutsch, Thierry, Goedecker, Stefan
Published in The Journal of chemical physics (28.05.2014)
Published in The Journal of chemical physics (28.05.2014)
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Protein-ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors
Genovese, Luigi, Dawson, William, Nakajima, Takahito, Cristiglio, Viviana, Vallet, Valérie, Masella, Michel
Published in The Journal of chemical physics (07.06.2023)
Published in The Journal of chemical physics (07.06.2023)
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Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces
Fisicaro, Giuseppe, Filice, Simona, Scalese, Silvia, Compagnini, Giuseppe, Reitano, Riccardo, Genovese, Luigi, Goedecker, Stefan, Deretzis, Ioannis, La Magna, Antonino
Published in Journal of physical chemistry. C (30.01.2020)
Published in Journal of physical chemistry. C (30.01.2020)
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Journal Article
Daubechies wavelets as a basis set for density functional pseudopotential calculations
Genovese, Luigi, Neelov, Alexey, Goedecker, Stefan, Deutsch, Thierry, Ghasemi, Seyed Alireza, Willand, Alexander, Caliste, Damien, Zilberberg, Oded, Rayson, Mark, Bergman, Anders, Schneider, Reinhold
Published in The Journal of chemical physics (07.07.2008)
Published in The Journal of chemical physics (07.07.2008)
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Efficient and accurate three-dimensional Poisson solver for surface problems
Genovese, Luigi, Deutsch, Thierry, Goedecker, Stefan
Published in The Journal of chemical physics (07.08.2007)
Published in The Journal of chemical physics (07.08.2007)
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Experimental-theoretical study of laccase as a detoxifier of aflatoxins
Zaccaria, Marco, Dawson, William, Russel Kish, Darius, Reverberi, Massimo, Bonaccorsi di Patti, Maria Carmela, Domin, Marek, Cristiglio, Viviana, Chan, Bun, Dellafiora, Luca, Gabel, Frank, Nakajima, Takahito, Genovese, Luigi, Momeni, Babak
Published in Scientific reports (17.01.2023)
Published in Scientific reports (17.01.2023)
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Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures
Genovese, Luigi, Ospici, Matthieu, Deutsch, Thierry, Méhaut, Jean-François, Neelov, Alexey, Goedecker, Stefan
Published in The Journal of chemical physics (21.07.2009)
Published in The Journal of chemical physics (21.07.2009)
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Direct observation of single organic molecules grafted on the surface of a silicon nanowire
Puglisi, Rosaria A, Caccamo, Sebastiano, Bongiorno, Corrado, Fisicaro, Giuseppe, Genovese, Luigi, Goedecker, Stefan, Mannino, Giovanni, La Magna, Antonino
Published in Scientific reports (04.04.2019)
Published in Scientific reports (04.04.2019)
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Journal Article
Linear scaling DFT calculations for large tungsten systems using an optimized local basis
Mohr, Stephan, Eixarch, Marc, Amsler, Maximilian, Mantsinen, Mervi J., Genovese, Luigi
Published in Nuclear materials and energy (01.05.2018)
Published in Nuclear materials and energy (01.05.2018)
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Publication
Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods
Ratcliff, Laura E, Grisanti, Luca, Genovese, Luigi, Deutsch, Thierry, Neumann, Tobias, Danilov, Denis, Wenzel, Wolfgang, Beljonne, David, Cornil, Jérôme
Published in Journal of chemical theory and computation (12.05.2015)
Published in Journal of chemical theory and computation (12.05.2015)
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Biochemical and Phylogenetic Analysis of Italian Phaseolus vulgaris Cultivars as Sources of α-Amylase and α-Glucosidase Inhibitors
Peddio, Stefania, Lorrai, Sonia, Padiglia, Alessandra, Cannea, Faustina B., Dettori, Tinuccia, Cristiglio, Viviana, Genovese, Luigi, Zucca, Paolo, Rescigno, Antonio
Published in Plants (Basel) (11.08.2023)
Published in Plants (Basel) (11.08.2023)
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Common workflows for computing material properties using different quantum engines
Huber, Sebastiaan P., Bosoni, Emanuele, Bercx, Marnik, Bröder, Jens, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Garcia, Alberto, Genovese, Luigi, Gresch, Dominik, Johnston, Conrad, Petretto, Guido, Poncé, Samuel, Rignanese, Gian-Marco, Sewell, Christopher J., Smit, Berend, Tseplyaev, Vasily, Uhrin, Martin, Wortmann, Daniel, Yakutovich, Aliaksandr V., Zadoks, Austin, Zarabadi-Poor, Pezhman, Zhu, Bonan, Marzari, Nicola, Pizzi, Giovanni
Published in npj computational materials (19.08.2021)
Published in npj computational materials (19.08.2021)
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Journal Article
Use of the Dual Potential to Rationalize the Occurrence of Some DNA Lesions (Pyrimidic Dimers)
Morell, Christophe, Labet, Vanessa, Ayers, Paul W, Genovese, Luigi, Grand, André, Chermette, Henry
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2011)
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Metallofullerenes as fuel cell electrocatalysts: A theoretical investigation of adsorbates on C59Pt
GABRIEL, Margaret A, GENOVESE, Luigi, KROSNICKI, Guillaume, LEMAIRE, Olivier, DEUTSCH, Thierry, FRANCO, Alejandro A
Published in Physical chemistry chemical physics : PCCP (2010)
Published in Physical chemistry chemical physics : PCCP (2010)
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