Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules

Por Budzák, Šimon, Scalmani, Giovanni, Jacquemin, Denis
Publicado no J Chem Theory Comput (2017)

Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model

Por Caricato, Marco, Lipparini, Filippo, Scalmani, Giovanni, Cappelli, Chiara, Barone, Vincenzo
Publicado no J Chem Theory Comput (2013)

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route

Por Egidi, Franco, Williams-Young, David B., Baiardi, Alberto, Bloino, Julien, Scalmani, Giovanni, Frisch, Michael J., Li, Xiaosong, Barone, Vincenzo
Publicado no J Chem Theory Comput (2017)

Importance of Solvation in Understanding the Chiroptical Spectra of Natural Products in Solution Phase: Garcinia Acid Dimethyl Ester

Por Polavarapu, Prasad L., Scalmani, Giovanni, Hawkins, Edward K., Rizzo, Carmelo, Jeirath, Neha, Ibnusaud, Ibrahim, Habel, Deenamma, Nair, Divya Sadasivan, Haleema, Simimole
Publicado em 2010

A Single Chiroptical Spectroscopic Method May Not Be Able To Establish the Absolute Configurations of Diastereomers: Dimethylesters of Hibiscus and Garcinia Acids

Por Polavarapu, Prasad L., Donahue, Emily A., Shanmugam, Ganesh, Scalmani, Giovanni, Hawkins, Edward K., Rizzo, Carmelo, Ibnusaud, Ibrahim, Thomas, Grace, Habel, Deenamma, Sebastian, Dellamol
Publicado em 2011

Structure and Stereochemical Determination of Hypogeamicins from a Cave-Derived Actinomycete

Por Derewacz, Dagmara K., McNees, C. Ruth, Scalmani, Giovanni, Covington, Cody L., Shanmugam, Ganesh, Marnett, Lawrence J., Polavarapu, Prasad L., Bachmann, Brian O.
Publicado no J Nat Prod (2014)