Sfoglia per Chimica e Geologia
Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene
2000 Bak, Keld L.; Koch, Henrik; Oddershede, Jens; Christiansen, Ove; Sauer, Stephan P. A.
Atomistic Models for Plasmonics: from Metal Nanostructures to Molecular Plasmonics
2025 Nicoli, Luca
Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles
2024 Nicoli, Luca; Sodomaco, Sveva; Lafiosca, Piero; Giovannini, Tommaso; Cappelli, Chiara
Atomistic multiscale modeling of surface-enhanced IR absorption
2025 Sodomaco, S.; Lafiosca, P.; Giovannini, T.; Cappelli, C.
Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption
2026 Sodomaco, Sveva; Lafiosca, Piero; Giovannini, Tommaso; Cappelli, Chiara
Atropodiastereoselectivity in solid state BINOL synthesis: Leads from the estradiol platform
2012 Lista, Liliana; Pezzella, Alessandro; Manini, Paola; Napolitano, Alessandra; D'Ischia, Marco
Atypical Structural and pi-Electron Features of a Melanin Polymer That Lead to Superior Free-Radical-Scavenging Properties
2013 Panzella, Lucia; Gentile, G.; D'Errico, Gerardino; Della Vecchia, Nicola Fyodor; Errico, M. E.; Napolitano, Alessandra; Carfagna, Cosimo; D'Ischia, Marco
Automated simulation of gas-phase reactions on distributed and cloud computing infrastructures
2017 Rampino, Sergio; Storchi, Loriano; Laganà, Antonio
Basis set limits of the second order Møller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene
2007 Yamaki, Daisuke; Koch, Henrik; Ten-No, Seiichiro
Basis-set convergence in correlated calculations on Ne, N2, and H2O
1998 Halkier, Asger; Helgaker, Trygve; Jørgensen, Poul; Klopper, Wim; Koch, Henrik; Olsen, Jeppe; Wilson, Angela K.
Basis-set convergence of correlated calculations on water
1997 Helgaker, Trygve; Klopper, Wim; Koch, Henrik; Noga, Jozef
Benchmark calculations for molecules in the gas phase: stateof- the-art coupled-cluster computations
2010 C., Puzzarini; Barone, Vincenzo
Benchmark equilibrium structures of Nucleobase Tautomers validated against experimental rotational Constants
2025 Di Fiore, Luca; Crisci, Luigi; Lazzari, Federico; Mendolicchio, Marco; Barone, Vincenzo
Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy
2023 Barone, Vincenzo; Fusè, Marco; Lazzari, Federico; Mancini, Giordano
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule
2014 Egidi, Franco; Mireia, Segado; Henrik, Koch; Cappelli, Chiara; Barone, Vincenzo
Benchmarking TD-DFT against vibrationally resolved absorption spectra at room temperature: 7-aminocoumarins as test cases
2015 Muniz-Miranda, F.; Pedone, A.; Battistelli, G.; Montalti, M.; Bloino, J.; Barone, V.
The benzene-argon complex: A ground and excited state ab initio study
1998 Koch, Henrik; Fernández, Berta; Christiansen, Ove
Benzene-argon S-1 intermolecular potential energy surface
1999 Fernandez, B; Koch, H; Makarewicz, J
Benzene-argon triplet intermolecular potential energy surface
2003 López Cacheiro, Javier; Fernández, Berta; Koch, Henrik; Makarewicz, Jan; Hald, Kasper; Jørgensen, Poul
Benzothiazole carboxylic acid (BTCA) vs thiazole carboxylic acid (TTCA) as specific pheomelanin markers: relationship with skin phototype and UV sensitivity
2005 Napolitano, A.; Manini, P.; Panzella, L.; Prizio, E.; Procaccini, Em; Monfrecola, G.; D'Ischia, M.
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