Sfoglia per Chimica e Geologia
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
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.
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
Elusive Coordination of the Ag+Ion in Aqueous Solution: Evidence for a Linear Structure
2020 Busato, M.; Melchior, A.; Migliorati, V.; Colella, A.; Persson, I.; Mancini, G.; Veclani, D.; D'Angelo, P.
Enabling Racemization of Axially Chiral Subphthalocyanine-Tetracyanobutadiene-Aniline Enantiomers by Triplet State Photogeneration
2020 Lavarda, G.; Bhattacharjee, N.; Brancato, G.; Torres, T.; Bottari, G.
Enantioselective transfer hydrogenation of Aryl Ketones: Synthesis and 2D-NMR characterization of new 8-amino-5,6,7,8-tetrahydroquinoline Ru(II)-complexes
2012 Rimoldi, Isabella; Facchetti, Giorgio; Cesarotti, Edoardo; Pellizzoni, Michela; Fusè, Marco; Zerla, Daniele
Encapsulating Iodine and Copper into Copper(I) Clusters Stabilized by Dichalcogenolate Ligands: Stability, Structure, and Optical Properties
2017 Latouche, Camille; Liao, Jian-Hong; Li, Yi-Juan; Shiu, Ruei-Yi; Barone, Vincenzo; Kahlal, Samia; Liu, C. W.; Saillard, Jean-Yves
Encapsulation of charged halogens by the 512 water cage
2024 Gómez, Sara; Flórez, Elizabeth; Acelas, Nancy; Cappelli, Chiara; Hadad, Cacier; Restrepo, Albeiro
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