Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
Research note: Scf calculations of the nmr shielding tensor for the ethylenic carbon atom in C3Cl4
1995 Jaszuński, Michał; Helgaker, Trygve; Ruud, Kenneth; Jørgensen, Poul; Bak, Keld L.; Koch, Henrik
Resolving the notorious case of conical intersections for coupled cluster dynamics
2017 Kjønstad, Eirik F.; Koch, Henrik
Resonance-mediated chemical reaction: F+HD --> HF + D
2000 Skodje, Rt; Skouteris, Dimitrios; Manolopoulos, De; Lee, Sh; Dong, F; Liu, K.
Response functions in the CC3 iterative triple excitation model
1995 Christiansen, Ove; Koch, Henrik; Jørgensen, Poul
Resveratrol-based benzoselenophenes with an enhanced antioxidant and chain breaking capacity
2015 Tanini, Damiano; Panzella, Lucia; Amorati, Riccardo; Capperucci, Antonella; Pizzo, Eliodoro; Napolitano, Alessandra; Menichetti, Stefano; D'Ischia, Marco
Reusable melanin-based biosorbents for efficient methylene blue removal: the new frontier of fungi-inspired allomelanin coatings for sustainable water remediation processes
2023 Lino, Valeria; Castaldo, Rachele; Gentile, Gennaro; Manini, Paola
Reversible vapochromic response of polymer films doped with a highly emissive molecular rotor
2014 Minei, Pierpaolo; Koenig, Matthias; Battisti, Antonella; Ahmad, Muzaffer; Barone, Vincenzo; Torres, Tomas; Guldi, Dirk M.; Brancato, Giuseppe; Bottari, Giovanni; Pucci, Andrea
Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation
2020 Melosso, Mattia; Melli, Alessio; Spada, Lorenzo.; Zheng, Yang; Chen, Junhua; Li, Meng; Lu, Tao; Feng, Gang; Gou, Qian; Dore, Luca; Barone, Vincenzo; Puzzarini, Cristina
Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman
2022 Gomez, S.; Rojas-Valencia, N.; Giovannini, T.; Restrepo, A.; Cappelli, C.
The ro-vibrational analysis of thev4fundamental band of CF3Br from jet-cooled diode laser and FTIR spectra in the 8.3-μm region
2014 Canè, Elisabetta; Villa, Mattia; Tarroni, Riccardo; Tamassia, Filippo; Pietropolli Charmet, Andrea; Tasinato, Nicola; Stoppa, Paolo; Giorgianni, Santi
A robust all-atom model for LCAT generated by homology modeling
2015 Segrest, Jere P.; Jones, Martin K.; Catte, Andrea; Thirumuruganandham, Saravana P.
Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases
2009 Barone, Vincenzo; M., Casarin; D., Forrer; M., Pavone; M., Sambi; A., Vittadini
The role of chaperones in iron–sulfur cluster biogenesis
2018 Puglisi, Rita; Pastore, Annalisa
The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
2008 Barone, Vincenzo; M., Biczysko; M., Pavone
ROLE OF HARTREE-FOCK EXCHANGE IN DENSITY-FUNCTIONAL THEORY - SOME ASPECTS OF THE CONFORMATIONAL POTENTIAL-ENERGY SURFACE OF GLYCINE IN THE GAS-PHASE
1994 Lelj, F; Adamo, C; Barone, Vincenzo
Role of Polar and Enthalpic Effects in the Addition of Methyl Radical to Substituted Alkenes: a Density-Functional Study Including Solvent Effects
1998 R., Arnaud; N., Bugaud; V. V., Etere; Barone, Vincenzo
Role of solvent, pH, and molecular size in excited-state deactivation of key eumelanin building blocks: implications for melanin pigment photostability
2008 Gauden, M.; Pezzella, A.; Panzella, L.; NEVES-PETERSEN, M. T.; Skovsken, E.; Petersen, S. B.; Mullen, K. M.; Napolitano, A.; D'Ischia, M.; Sundstrom, V.
Role of specific solute-solvent interactions on the photophysical properties of distyryl substituted BODIPY derivatives
2020 Fortino, Mariagrazia; Collini, Elisabetta; Pedone, Alfonso; Bloino, Julien
The Role of Spike Protein Mutations in the Infectious Power of SARS‐COV‐2 Variants: A Molecular Interaction Perspective
2021 Gómez, Santiago A.; Rojas‐valencia, Natalia; Gómez, Sara; Cappelli, Chiara; Restrepo, Albeiro
The role of state-of-the-art quantum-chemical calculations in astrochemistry : formation route and spectroscopy of ethanimine as a paradigmatic case
2020 Baiano, C.; Lupi, J.; Tasinato, N.; Puzzarini, C.; Barone, V.
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