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G. Scalmani · SciRah

Researcher profile · Semantic Scholar

G. Scalmani

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G. Scalmani — researcher profile on SciRah

h-index: 47
Works: 121
Citations: 24K

Most-cited papers

Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
M. Cossi, N. Rega, G. Scalmani, V. Barone
2003Journal of Computational Chemistry6,947 citations
Semantic Scholar
Gaussian 09W, revision A. 02
M. Frisch, G. Trucks, H. Schlegel, G. Scuseria +6 more
20093,319 citations
Semantic Scholar
Continuous surface charge polarizable continuum models of solvation. I. General formalism.
G. Scalmani, M. Frisch
2010Journal of Chemical Physics2,446 citations
Semantic Scholar
Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model.
G. Scalmani, M. Frisch, B. Mennucci, J. Tomasi +2 more
2006Journal of Chemical Physics1,267 citations
Semantic Scholar
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.
R. Improta, V. Barone, G. Scalmani, M. Frisch
2006Journal of Chemical Physics761 citations
Semantic Scholar
A Density Functional with Spherical Atom Dispersion Terms.
Amy J Austin, G. Petersson, M. Frisch, Frank J Dobek +2 more
2012Journal of Chemical Theory and Computation562 citations
Semantic Scholar
Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory.
M. Caricato, B. Mennucci, J. Tomasi, F. Ingrosso +3 more
2006Journal of Chemical Physics538 citations
Semantic Scholar
Can short-range hybrids describe long-range-dependent properties?
T. M. Henderson, A. Izmaylov, G. Scalmani, G. Scuseria
2009Journal of Chemical Physics502 citations
Semantic Scholar
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach.
R. Improta, G. Scalmani, M. Frisch, V. Barone
2007Journal of Chemical Physics473 citations
Semantic Scholar
Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives.
T. Gustavsson, A. Banyasz, E. Lazzarotto, D. Markovitsi +4 more
2006Journal of the American Chemical Society332 citations
Semantic Scholar
Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.
M. Biczysko, Paweł T. Panek, G. Scalmani, J. Bloino +1 more
2010Journal of Chemical Theory and Computation308 citations
Semantic Scholar
Assessment of the efficiency of long-range corrected functionals for some properties of large compounds.
D. Jacquemin, E. Perpète, G. Scalmani, M. Frisch +2 more
2007Journal of Chemical Physics279 citations
Semantic Scholar
Practical computation of electronic excitation in solution: vertical excitation model
A. Marenich, C. J. Cramer, D. Truhlar, Ciro Achille Guido +3 more
2011209 citations
Semantic Scholar
A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells.
T. le Bahers, T. Pauporté, G. Scalmani, C. Adamo +1 more
2009Physical Chemistry, Chemical Physics - PCCP180 citations
Semantic Scholar
First hyperpolarizability of polymethineimine with long-range corrected functionals.
D. Jacquemin, E. Perpète, M. Medved', G. Scalmani +3 more
2007Journal of Chemical Physics167 citations
Semantic Scholar
A variational formulation of the polarizable continuum model.
Filippo Lipparini, G. Scalmani, B. Mennucci, É. Cancès +2 more
2010Journal of Chemical Physics152 citations Open access
Semantic Scholar
Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States.
F. Trani, G. Scalmani, Guishan Zheng, I. Carnimeo +2 more
2011Journal of Chemical Theory and Computation123 citations Open access
Semantic Scholar
Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins.
D. Jacquemin, E. Perpète, G. Scalmani, M. Frisch +3 more
2006Journal of Chemical Physics112 citations
Semantic Scholar
Achieving linear-scaling computational cost for the polarizable continuum model of solvation
G. Scalmani, V. Barone, K. Kudin, C. Pomelli +2 more
2004105 citations
Semantic Scholar
Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations.
Franco Egidi, Shichao Sun, J. Goings, G. Scalmani +2 more
2017Journal of Chemical Theory and Computation97 citations Open access
Semantic Scholar
A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation.
G. Scalmani, M. Frisch
2012Journal of Chemical Theory and Computation92 citations
Semantic Scholar
Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP.
I. Rostov, R. Amos, R. Kobayashi, G. Scalmani +1 more
2010Journal of Physical Chemistry B90 citations
Semantic Scholar
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian.
Filippo Lipparini, C. Cappelli, G. Scalmani, N. De Mitri +1 more
2012Journal of Chemical Theory and Computation77 citations
Semantic Scholar
Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules
Šimon Budzák, G. Scalmani, D. Jacquemin
2017Journal of Chemical Theory and Computation70 citations Open access
Semantic Scholar
Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.
Filippo Lipparini, G. Scalmani, Louis Lagardère, B. Stamm +5 more
2014Journal of Chemical Physics67 citations
Semantic Scholar
Noncollinear density functional theory having proper invariance and local torque properties
Ireneusz W. Bulik, G. Scalmani, M. Frisch, G. Scuseria
201367 citations
Semantic Scholar
A Single Chiroptical Spectroscopic Method May Not Be Able To Establish the Absolute Configurations of Diastereomers: Dimethylesters of Hibiscus and Garcinia Acids
P. Polavarapu, Emily A Donahue, G. Shanmugam, G. Scalmani +6 more
2011Journal of Physical Chemistry A66 citations Open access
Semantic Scholar
Absorption and emission spectra in gas-phase and solution using TD-DFT: Formaldehyde and benzene as case studies
D. Jacquemin, E. Perpète, G. Scalmani, M. Frisch +2 more
200666 citations
Semantic Scholar
Charge transfer excitations in TDDFT: A ghost‐hunter index
M. Campetella, F. Maschietto, M. Frisch, G. Scalmani +2 more
2017Journal of Computational Chemistry65 citations Open access
Semantic Scholar
Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation
M. Caricato, G. Scalmani, G. Trucks, M. Frisch
201062 citations
Semantic Scholar
How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media.
B. Mennucci, M. Caricato, F. Ingrosso, C. Cappelli +4 more
2008Journal of Physical Chemistry B62 citations
Semantic Scholar
The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study
D. Jacquemin, E. Perpète, X. Assfeld, G. Scalmani +2 more
200759 citations
Semantic Scholar
Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation
D. Jacquemin, E. Perpète, G. Scalmani, I. Ciofini +2 more
201057 citations
Semantic Scholar
Practical Density Functionals beyond the Overdelocalization-Underbinding Zero-Sum Game.
Benjamin G. Janesko, E. Proynov, Jing Kong, G. Scalmani +1 more
2017Journal of Physical Chemistry Letters56 citations
Semantic Scholar
Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models.
Ciro Achille Guido, Amara Chrayteh, G. Scalmani, B. Mennucci +1 more
2021Journal of Chemical Theory and Computation54 citations
Semantic Scholar
Structure and Stereochemical Determination of Hypogeamicins from a Cave-Derived Actinomycete
Dagmara K. Derewacz, C. R. McNees, G. Scalmani, C. Covington +4 more
2014Journal of Natural Products52 citations Open access
Semantic Scholar
Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states
A. Ottochian, C. Morgillo, I. Ciofini, M. Frisch +2 more
2020Journal of Computational Chemistry51 citations
Semantic Scholar
On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation.
C. Cappelli, S. Monti, G. Scalmani, V. Barone
2010Journal of Chemical Theory and Computation51 citations Open access
Semantic Scholar
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems.
Tommaso Giovannini, Marta Olszówka, Franco Egidi, J. Cheeseman +2 more
2017Journal of Chemical Theory and Computation50 citations Open access
Semantic Scholar
Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model
M. Caricato, Filippo Lipparini, G. Scalmani, C. Cappelli +1 more
2013Journal of Chemical Theory and Computation48 citations Open access
Semantic Scholar
Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach.
Filippo Lipparini, Louis Lagardère, G. Scalmani, B. Stamm +5 more
2014Journal of Physical Chemistry Letters47 citations
Semantic Scholar
Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.
M. Caricato, B. Mennucci, G. Scalmani, G. Trucks +1 more
2010Journal of Chemical Physics47 citations Open access
Semantic Scholar
Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach.
V. Barone, I. Carnimeo, G. Scalmani
2013Journal of Chemical Theory and Computation45 citations
Semantic Scholar
Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values.
Ciro Achille Guido, B. Mennucci, G. Scalmani, D. Jacquemin
2018Journal of Chemical Theory and Computation40 citations Open access
Semantic Scholar
Modern Theories of Continuum Models
J. Tomasi, É. Cancès, C. Pomelli, M. Caricato +6 more
200739 citations
Semantic Scholar
Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation
D. Jacquemin, E. Perpète, G. Scalmani, M. Frisch +2 more
200739 citations
Semantic Scholar
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
Daniele Loco, Louis Lagardère, G. Cisneros, G. Scalmani +4 more
2019Chemical Science38 citations Open access
Semantic Scholar
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory.
Prachi Sharma, Andrew J. Jenkins, G. Scalmani, M. Frisch +3 more
2022Journal of Chemical Theory and Computation37 citations
Semantic Scholar
How far do electrons delocalize?
Benjamin G. Janesko, G. Scalmani, M. Frisch
2014Journal of Chemical Physics34 citations
Semantic Scholar
Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations.
Filippo Lipparini, G. Scalmani, B. Mennucci, M. Frisch
2011Journal of Chemical Theory and Computation33 citations
Semantic Scholar

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