Sfoglia per Chimica e Geologia
An efficient algorithm for Cholesky decomposition of electron repulsion integrals
2019 Folkestad, S. D.; Kjonstad, E. F.; Koch, H.
An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2−
2021 Uribe, L.; Gomez, S.; Giovannini, T.; Egidi, F.; Restrepo, A.
Efficient Excited-State Symmetry Breaking in a Cationic Quadrupolar System Bearing Diphenylamino Donors
2016 Carlotti, Benedetta; Benassi, Enrico; Fortuna, Cosimo G; Barone, Vincenzo; Spalletti, Anna; Elisei, Fausto
Efficient parallel all-electron four-component dirac-kohn-sham program using a distributed matrix approach II
2013 Storchi, Loriano; Rampino, Sergio; Belpassi, Leonardo; Tarantelli, Francesco; Quiney, Harry M.
Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes
1996 Norman, P.; Jonsson, D.; Ågren, H.; Dahle, P.; Ruud, K.; Helgaker, T.; Koch, H.
Efficient synthesis of 5,6-dihydroxyindole dimers, key eumelanin building blocks, by a unified o-ethynylaniline-based strategy for the construction of 2-linked biindolyl scaffolds
2009 Capelli, Luigia; Manini, Paola; Pezzella, Alessandro; Napolitano, Alessandra; D'Ischia, Marco
Elastic rods in life- and material-sciences: A general integrable model
2009 M., Argeri; Barone, Vincenzo; S., DE LILLO; G., Lupo; M., Sommacal
The Electric Field Morphology of Plasmonic Picocavities
2025 Giovannini, Tommaso; Nicoli, Luca; Corni, Stefano; Cappelli, Chiara
Electron Paramagnetic ResonanceL: Volume 25
2017 Barone, Vincenzo; Gyamfi, Jerryman Appiahene; Piserchia, Andrea
Electron transfer in the [Pt(NH3)4]2+ [W(CN)8]3- donor-acceptor system. The environment effect: a time dependent density functional study
2001 Barone, Vincenzo; FABRIZI DE BIANI, F.; Ruiz, E.; Sieklucka, B.
Electron transport properties of diarylethene photoswitches by a simplified NEGF-DFT approach
2014 Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Visciarelli, Michele
Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach
2017 Pagliai, Marco; Mancini, Giordano; Carnimeo, Ivan; DE MITRI, Nicola; Barone, Vincenzo
Electronic and vibrational dynamic solvent effects on Raman spectra
2001 Cappelli, Chiara; Corni, S.; Tomasi, J.
Electronic and Vibrational Manifold of Tetracyanoethylene-Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics
2022 Coppola, F.; Cimino, P.; Perrella, F.; Crisci, L.; Petrone, A.; Rega, N.
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches
2015 Egidi, F.; Russo, R.; Carnimeo, I.; D'Urso, A.; Mancini, Giordano; Cappelli, Chiara
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes
2019 Giovannini, Tommaso; Riso, Rosario Roberto; Ambrosetti, Matteo; Puglisi, Alessandra; Cappelli, Chiara
Electronic, vibrational and environmental effects on the hyperfine coupling constants of nitroside radicals. H2NO as a case study
1996 Barone, Vincenzo
Electronuclear multiconfiguration time-dependent hartree calculations on the confined H atom with mobile electron and nucleus
2013 Skouteris, Dimitrios; Lagana, A.
Electrostatic and Structural Bases of Fe2+ Translocation through Ferritin Channels
2016 Chandramouli, Balasubramanian; Bernacchioni, Caterina; DI MAIO, Danilo; Turano, Paola; Brancato, Giuseppe
Electrostatic effects on cluster simulation of ionic crystals and surfaces
2008 M., Causà; Barone, Vincenzo; M., Stener; G., Fronzoni
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