Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
Calculation of Molecular Properties in Solution
2015 Egidi, Franco; Cappelli, Chiara
Calculation of size-intensive transition moments from the coupled cluster singles and doubles linear response function
1994 Koch, Henrik; Kobayashi, Rika; De Merás, Alfredo Sanchez; Jørgensen, Poul
Calculation of the Raman spectrum of photodissociating H2S around 195 nm
2001 Skouteris, Dimitrios; Hartke, B; Werner, Hj
Can TD-DFT calculations accurately describe the excited states Behavior of stacked nucleobases? The cytosine dimer as a test case
2008 F., Santoro; Barone, Vincenzo; R., Improta
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation?
2016 Vidal, Luciano N; Giovannini, Tommaso; Cappelli, Chiara
Caratterizzazione di nuovi derivati tetraidroisochinolinici e fruttosamminici per reazione della dopammina e della L-DOPA con il D-glucosio in condizioni biomimetiche
2000 Manini, P.; Dischia, M; Prota, G
Carbon monoxide binding to the heme group at the dimeric interface modulates structure and copper accessibility in the Cu,Zn superoxide dismutase from Haemophilus ducreyi: in silico and in vitro evidences
2012 Chillemi, Giovanni; De Santis, Serena; Falconi, Mattia; Mancini, Giordano; Migliorati, Valentina; Battistoni, Andrea; Pacello, Francesca; Desideri, Alessandro; D'Angelo, Paola
Carbon nanorings: A challenge to theoretical chemistry
2006 Cuesta, I. García; Pedersen, T. B.; Koch, H.; Sánchez De Merás, A.
Cascade Reaction by Chemo- and Biocatalytic Approaches to Obtain Chiral Hydroxy Ketones and anti 1,3-Diols
2018 Gandolfi, R.; Facchetti, G.; Christodoulou, M. S.; Fuse', M.; Meneghetti, F.; Rimoldi, I.
Catalytic and bulk solvent effects on proton transfer: Formamide as a case study
1997 Adamo, C; Cossi, M; Barone, Vincenzo
Catalytic mechanism of peptidoglycan deacetylase: A computational study
2017 Bhattacharjee, Nicholus; Feliks, Mikolaj; Shaik, Md Munan; Field, Martin J.
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone
2011 S., Pipolo; R., Cammi; A., Rizzo; Cappelli, Chiara; B., Mennucci; J., Tomasi
CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study
2015 Barone, V.; Biczysko, M.; Bloino, J.; Cimino, P.; Penocchio, E.; Puzzarini, C.
The CC3 model: An iterative coupled cluster approach including connected triples
1997 Koch, Henrik; Christiansen, Ove; Jørgensen, Poul; Sanchez De Merás, Alfrede M.; Helgaker, Trygve
The CCSD(T) model with Cholesky decomposition of orbital energy denominators
2011 Cacheiro, Javier López; Pedersen, Thomas Bondo; Fernández, Berta; De Merás, Alfredo Śnchez; Koch, Henrik
Chain length, temperature and solvent effects on the structural properties of α-aminoisobutyric acid homooligopeptides
2016 Grubisic, Sonja; Chandramouli, Balasubramanian; Barone, Vincenzo; Brancato, Giuseppe
Chanalyzer : a computational geometry approach for the analysis of protein channel shape and dynamics
2022 Raffo, Andrea; Gagliardi, Luca; Fugacci, Ulderico; Sagresti, Luca; Grandinetti, Simone; Brancato, Giuseppe; Biasotti, Silvia; Rocchia, Walter
Chapter 12. Theoretical Insights on the Chemical Reactivity of Metalloporphyrins Using Density Functional Theory
2006 Ciofini, I; Jouber, L; Pavone, M; Barone, Vincenzo; Adamo, C.
Chapter 2. Extending the Range of Computational Spectroscopy by QM/MM Approaches. Time-dependent and Time-independent routes
2010 Barone, Vincenzo; M., Biczysko; Brancato, Giuseppe
Chapter 6. Interplay of Stereoelectronic Vibrational and Environmental Effects in Tuning Physicochemical Properties of Carbon-Centered Radicals, in Carbon-Centered Free Radicals and Radical Cations
2010 Barone, Vincenzo; M., Biczysko; P., Cimino
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