引用次数
引用: 23,147
H-指数: 48
I10-指数 : 91
出版物: 131
A combined femtosecond fluorescence and TD-DFT study of uracyl derivatives in aqueous solution
Thomas Gustavsson , E Lazzarotto , D. Markovitsi , A Bányász
VIIth International Conference on Femtochemistry 254 -259
2005
Ab initio study of the gas-phase structure and electronic properties of M–CH3 (M=Li, Na) and M–CCH (M=Li, Na, K): A combined post-Hartree–Fock and density functional theory study
G Scalmani , JL Bredas , Vincenzo Barone
Journal of Chemical Physics 112 ( 3) 1178 -1191
21
2000
Finite Elements Molecular Surfaces in Continuum Solvent Models for Large Chemical Systems
G. Scalmani , N. Rega , M. Cossi , V. Barone
Journal of Computational Methods in Sciences and Engineering 2 469 -474
3
2002
Ab initio quantum chemistry on a ccNUMA architecture using openMP. III
C.P. Sosa , G. Scalmani , R. Gomperts , M.J. Frisch
parallel computing 26 ( 7) 843 -856
11
2000
A Joint Experimental and Theoretical Study of the Infrared Spectra of 2-Methyl-4-nitroaniline Crystals Oriented on Nanostructured Poly(Tetrafluoroethylene) Substrates
R Vallée , P Damman , M Dosière , G Scalmani
Journal of Physical Chemistry B 105 ( 26) 6064 -6069
8
2001
Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.
F. Lipparini , G. Scalmani , L. Lagardère , B. Stamm
Journal of Chemical Physics 141 ( 18) 184108 -184108
30
2014
Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model.
FRANCESCO AQUILANTE , MAURIZIO COSSI , ORLANDO CRESCENZI , GIOVANNI SCALMANI
Molecular Physics 101 ( 13) 1945 -1953
30
2003
Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals
Giovanni Scalmani , Ángel José Pérez‐Jiménez , Alistar Ottochian , Carlo Adamo
Journal of Computational Chemistry 42 ( 14) 970 -981
2021
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
Roberto Improta , Vincenzo Barone , Giovanni Scalmani , Michael J. Frisch
The Journal of Chemical Physics 125 ( 5) 054103 -054103
742
2006
How are the charge transfer descriptors affected by the quality of the underpinning electronic density
Federica Maschietto , Marco Campetella , Michael J. Frisch , Giovanni Scalmani
Journal of Computational Chemistry 39 ( 12) 735 -742
12
2018
Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states.
Alistar Ottochian , Carmela Morgillo , Ilaria Ciofini , Michael J. Frisch
Journal of Computational Chemistry 41 ( 13) 1242 -1251
11
2020
Charge transfer excitations in TDDFT: A ghost-hunter index.
Marco Campetella , Federica Maschietto , Mike J. Frisch , Giovanni Scalmani
Journal of Computational Chemistry 38 ( 25) 2151 -2156
21
2017
Theoretical Study of a New Building Block for Organic Conductors: Tetrathiapentalene and Its Radical Cation
Carlo Adamo , Roger Arnaud , Giovanni Scalmani , Harald Müller
Journal of Physical Chemistry B 103 ( 33) 6863 -6869
14
1999
Ground State Properties of the Nucleic Acid Constituents Studied by Density Functional Calculations. I. Conformational Features of Ribose, Dimethyl Phosphate, Uridine, Cytidine, 5`-Methyl Phosphate-Uridine, and 3`-Methyl Phosphate-Uridine
Nicolas Leulliot , Mahmoud Ghomi , Giovanni Scalmani , Gaston Berthier
Journal of Physical Chemistry A 103 ( 43) 8716 -8724
50
1999
Brueckner doubles coupled cluster method with the polarizable continuum model of solvation.
Marco Caricato , Giovanni Scalmani , Michael J. Frisch
Journal of Chemical Physics 134 ( 24) 244113 -244113
18
2011
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
Maurizio Cossi , Giovanni Scalmani , Nadia Rega , Vincenzo Barone
Journal of Chemical Physics 117 ( 1) 43 -54
2,587
2002
Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density
Benjamin G. Janesko , Giovanni Scalmani , Michael J. Frisch
Molecular Physics 117 1226 -1241
4
2019
The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study
Denis Jacquemin , Eric A. Perpète , Xavier Assfeld , Giovanni Scalmani
Chemical Physics Letters 438 ( 4) 208 -212
58
2007
Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation
Denis Jacquemin , Eric A. Perpète , Giovanni Scalmani , Michael J. Frisch
Chemical Physics Letters 448 ( 1-3) 3 -6
36
2007
How far do electrons delocalize
Benjamin G. Janesko , Giovanni Scalmani , Michael J. Frisch
Journal of Chemical Physics 141 ( 14) 144104
25
2014