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Electronic Structure of Water from Koopmans-Compliant Functionals.
de Almeida JM, Nguyen NL, Colonna N, Chen W, Rodrigues Miranda C, Pasquarello A, Marzari N. de Almeida JM, et al. Among authors: marzari n. J Chem Theory Comput. 2021 Jul 13;17(7):3923-3930. doi: 10.1021/acs.jctc.1c00063. Epub 2021 Jun 17. J Chem Theory Comput. 2021. PMID: 34137253
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.
Fisicaro G, Genovese L, Andreussi O, Mandal S, Nair NN, Marzari N, Goedecker S. Fisicaro G, et al. Among authors: marzari n. J Chem Theory Comput. 2017 Aug 8;13(8):3829-3845. doi: 10.1021/acs.jctc.7b00375. Epub 2017 Jul 3. J Chem Theory Comput. 2017. PMID: 28628316
Advanced capabilities for materials modelling with Quantum ESPRESSO.
Giannozzi P, Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio RA Jr, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko HY, Kokalj A, Küçükbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen NL, Nguyen HV, Otero-de-la-Roza A, Paulatto L, Poncé S, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen AP, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S. Giannozzi P, et al. Among authors: marzari n. J Phys Condens Matter. 2017 Nov 22;29(46):465901. doi: 10.1088/1361-648X/aa8f79. Epub 2017 Oct 24. J Phys Condens Matter. 2017. PMID: 29064822 Free article.
Screening in Orbital-Density-Dependent Functionals.
Colonna N, Nguyen NL, Ferretti A, Marzari N. Colonna N, et al. Among authors: marzari n. J Chem Theory Comput. 2018 May 8;14(5):2549-2557. doi: 10.1021/acs.jctc.7b01116. Epub 2018 Apr 4. J Chem Theory Comput. 2018. PMID: 29494151
Solvent-Aware Interfaces in Continuum Solvation.
Andreussi O, Hörmann NG, Nattino F, Fisicaro G, Goedecker S, Marzari N. Andreussi O, et al. Among authors: marzari n. J Chem Theory Comput. 2019 Mar 12;15(3):1996-2009. doi: 10.1021/acs.jctc.8b01174. Epub 2019 Feb 13. J Chem Theory Comput. 2019. PMID: 30682250
Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW.
Elliott JD, Colonna N, Marsili M, Marzari N, Umari P. Elliott JD, et al. Among authors: marzari n. J Chem Theory Comput. 2019 Jun 11;15(6):3710-3720. doi: 10.1021/acs.jctc.8b01271. Epub 2019 May 7. J Chem Theory Comput. 2019. PMID: 30998361
134 results