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Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect
2013 Na, Lin; Barone, Vincenzo; Chiara, Cappelli; Xian, Zhao; Kenneth, Ruud; Fabrizio, Santoro
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects
2019 Cappelli, Chiara; Chandramouli, Balasubramanian; Giovannini, Tommaso; Lafiosca, Piero; Barone, Vincenzo
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects
2019 Giovannini, Tommaso; Lafiosca, Piero; Chandramouli, Balasubramanian; Barone, Vincenzo; Cappelli, Chiara
Electronic and vibrational dynamic solvent effects on Raman spectra
2001 Cappelli, Chiara; Corni, S.; Tomasi, J.
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
Encapsulation of charged halogens by the 512 water cage
2024 Gómez, Sara; Flórez, Elizabeth; Acelas, Nancy; Cappelli, Chiara; Hadad, Cacier; Restrepo, Albeiro
Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study
2005 Cappelli, Chiara; B., Mennucci; S., Monti
Errata: On the calculation of infrared intensities in solution within the Polarizable Continuum Model
2002 R., Cammi; Cappelli, Chiara; S., Corni; J., Tomasi
Erratum: “Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones and magnetoelectric—in gaseous benzene” J. Chem. Phys. 121, 8814 2004; “Density-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase” J. Chem. Phys. 122, 234314 2005; and “A computational study of some electric and magnetic properties of gaseous BF3 and BCl3” J. Chem. Phys. 123, 114307 2005
2008 Rizzo, A; Cappelli, Chiara; Jansík, B; Jonsson, D; Salek, P; Coriani, S; Ågren, A; Wilson, D. J. D.; Helgaker, T; JUNQUERA HERNÁNDEZ, J. M.; SÁNCHEZ DE MERÁS, A. M. J.; SÁNCHEZ MARÍN, J.
Erratum: “Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects” [J. Chem. Phys. 135, 104505 (2011)]
2011 Cappelli, Chiara; Lipparini, F; Bloino, J; Barone, Vincenzo
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Opzioni
Scopri
Tipologia
- 1 Contributo su Rivista 153
- 1 Contributo su Rivista::1.1 Arti... 153
Data di pubblicazione
- 2020 - 2024 45
- 2010 - 2019 63
- 2000 - 2009 44
- 1999 - 1999 1
Editore
- American Institute of Physics 8
- Wiley 3
- Royal Society of Chemistry 2
- Optical Society of America 1
- Springer Verlag 1
Rivista
- THE JOURNAL OF CHEMICAL PHYSICS 23
- JOURNAL OF CHEMICAL THEORY AND CO... 21
- JOURNAL OF PHYSICAL CHEMISTRY. B,... 16
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12
- JOURNAL OF PHYSICAL CHEMISTRY. A,... 11
- THEORETICAL CHEMISTRY ACCOUNTS 7
- INTERNATIONAL JOURNAL OF QUANTUM ... 6
- THE JOURNAL OF PHYSICAL CHEMISTRY... 6
- CHEMPHYSCHEM 3
- CHIRALITY 3
Settore disciplinare
- Settore CHIM/02 - Chimica Fisica 62
Keyword
- Chemistry 13
- QM/MM 11
- Physical and Theoretical Chemistry 5
- Solvent effects 4
- Molecular dynamics 3
- solvent effect 3
- anharmonic corrections 2
- atomistic 2
- dichroism 2
- excited states 2
Lingua
- eng 121
- en 4
- ita 1
Accesso al fulltext
- no fulltext 83
- open 43
- partially open 14
- reserved 7
- embargoed 5
- mixed 1
Appartenenza
- Classe di Scienze 153
- Classe di Scienze Matematiche e N... 2
- Scuola Normale Superiore 22
Disciplina SNS
- Chimica e Geologia 153