Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
DIRECT ATOMIC ORBITAL BASED SELF-CONSISTENT-FIELD CALCULATIONS OF NONLINEAR MOLECULAR-PROPERTIES - APPLICATION TO THE FREQUENCY-DEPENDENT HYPERPOLARIZABILITY OF PARA-NITROANILINE
1993 Agren, H; Vahtras, O; Koch, H; Jorgensen, P; Helgaker, T
A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model
1994 Koch, Henrik; Christiansen, Ove; Kobayashi, Rika; Jørgensen, Poul; Helgaker, Trygve
Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures
2016 Egidi, Franco; Goings, Joshua J.; Frisch, Michael J.; Li, Xiaosong
DIRECT CATALYTIC EFFECT AND FINE MODULATION OF SOLVENT IN THE KETO-ENOL ISOMERIZATION OF AMIDES
1995 Barone, Vincenzo; Adamo, C; Minichino, C.
DIRECT ITERATIVE RPA CALCULATIONS - APPLICATIONS TO ETHYLENE, BENZENE AND CYTOSINE
1988 Jensen, Hja; Koch, H; Jorgensen, P; Olsen, J
Direct Prediction of EPR Spectra from Lipid Bilayers: Understanding Structure and Dynamics in Biological Membranes
2018 Catte, Andrea; White, Gaye F.; Wilson, Mark R.; Oganesyan, Vasily S.
Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires
2008 S., Lettieri; M., Causà; A., Setaro; F., Trani; Barone, Vincenzo; D., Ninno; P., Maddalena
Dirichlet to Neumann map for a nonlinear diffusion equation
2011 Barone, Vincenzo; S., De Lillo; G., Lupo; A., Polimeno
Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer
2020 Xie, F.; Fuse, M.; Hazrah, A. S.; Jager, W.; Barone, V.; Xu, Y.
Disentangling Eumelanin "Black Chromophore": Visible Absorption Changes as Signatures of Oxidation State- and Aggregation-Dependent Dynamic Interactions in a Model Water-Soluble 5,6-Dihydroxyindole Polymer
2009 Pezzella, Alessandro; Iadonisi, Alfonso; Valerio, Silvia; Panzella, Lucia; Napolitano, Alessandra; Adinolfi, Matteao; D'Ischia, Marco
Disentangling structure-dependent antioxidant mechanisms in phenolic polymers by multiparametric EPR analysis
2018 Panzella, Lucia; D'Errico, Gerardino; Vitiello, Giuseppe; Perfetti, Marco; Alfieri, Maria Laura; Napolitano, Alessandra; D'Ischia, Marco
Disordered chain conformation of poly(tetrafluoroethylene) in the high temperature crystalline form I
2004 M., D'Amore; F., Auriemma; C., De Rosa; Barone, Vincenzo
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
2014 Fornaro, Teresa; Malgorzata, Biczysko; Susanna, Monti; Barone, Vincenzo
Dissecting Bonding Interactions in Cysteine Dimers
2022 Gomez Maya, Sara Luz S.; Gomez, Santiago; David, Jorge; Guerra, Doris; Cappelli, Chiara; Restrepo, Albeiro
Dissociative Electron Transfer in Donor-Peptide-Acceptor Systems: Results for Kinetic Parameters from a Density Functional/Polarizable Continuum Model
2006 Barone, Vincenzo; M. D., Newton; R., Improta
The Distance between N and C Termini of Tau and of FTDP-17 Mutants Is Modulated by Microtubule Interactions in Living Cells
2017 Di Primio, Cristina; Quercioli, Valentina; Siano, Giacomo; Rovere, Matteo; Kovacech, Branislav; Novak, Michal; Cattaneo, Antonino
Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry
2018 Puzzarini, Cristina; Barone, Vincenzo
Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality
2018 Salvadori, Andrea; Fusè, Marco; Mancini, Giordano; Rampino, Sergio; Barone, Vincenzo
DNA Capture Mechanism on Silicon Nanowires: a Molecular Dynamics Approach
2010 S., Monti; I., Cacelli; A., Ferretti; G., Prampolini; Barone, Vincenzo
DNA complementary and partially complementary tethered to a functionalized substrate:a molecular dynamics approach to biosensing
2011 S., Monti; I., Cacelli; A., Ferretti; G., Prampolini; Barone, Vincenzo
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