Zobrazeno 1 - 10
of 100
pro vyhledávání: '"Giovanni Scalmani"'
Publikováno v:
Journal of Chemical Theory and Computation. 17:5155-5164
We present an effective computational protocol (cLR2) to describe both solvatochromism and fluorosolvatochromism. This protocol, which couples the polarizable continuum model to time-dependent density functional theory, simultaneously accounts for bo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1cb4bc491f28b9cc0586b30228f06fae
https://doi.org/10.1021/acs.jctc.1c00490
https://doi.org/10.1021/acs.jctc.1c00490
Autor:
Carlo Adamo, Michael J. Frisch, Giovanni Scalmani, Alistar Ottochian, Ángel J. Pérez-Jiménez, Ilaria Ciofini, Juan Carlos Sancho-García, Éric Brémond
Publikováno v:
Journal of Computational Chemistry
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
We investigate the performance of a set of recently introduced range‐separated double‐hybrid functionals, namely ωB2‐PLYP, ωB2GP‐PLYP, RSX‐0DH, and RSX‐QIDH models for hard‐to‐calculate excitation energies. We compare with the paren
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d45200b7d83e4a1e65be831a519f3508
https://doi.org/10.1002/jcc.26517
https://doi.org/10.1002/jcc.26517
Autor:
Prachi Sharma, Andrew J. Jenkins, Giovanni Scalmani, Michael J. Frisch, Donald G. Truhlar, Laura Gagliardi, Xiaosong Li
Publikováno v:
Journal of chemical theory and computation. 18(5)
Molecules containing late-row elements exhibit large relativistic effects. To account for both relativistic effects and electron correlation in a computationally inexpensive way, we derived a formulation of multiconfiguration pair-density functional
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1142717ba8025eac463bc7a5284f9a8b
https://pubmed.ncbi.nlm.nih.gov/35384665
https://pubmed.ncbi.nlm.nih.gov/35384665
Autor:
Giordano Mancini, Marco Fusè, Filippo Lipparini, Michele Nottoli, Giovanni Scalmani, Vincenzo Barone
Multiscale methods combining quantum mechanics and molecular mechanics (QM/MM) have become the most suitable and effective strategies for the investigation of the spectroscopic properties of medium-to-large size chromophores in condensed phases. In t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9faf89bf4fdd46a0cc15e818a92e5981
http://hdl.handle.net/11568/1137461
http://hdl.handle.net/11568/1137461
Autor:
Éric Brémond, Alistar Ottochian, Ángel José Pérez‐Jiménez, Ilaria Ciofini, Giovanni Scalmani, Michael J. Frisch, Juan Carlos Sancho‐García, Carlo Adamo
Publikováno v:
Journal of Computational Chemistry. 42
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bea68d0e1d3ec3afa2e900a6db0dd6e6
https://doi.org/10.1002/jcc.26543
https://doi.org/10.1002/jcc.26543
Publikováno v:
The journal of physical chemistry letters. 11(8)
We present tests of the recent M11plus Minnesota density functional for a broad range of main-group and transition-metal chemistry databases, most of which were not used in in the construction of any of the Minnesota functionals. M11plus is a range-s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db5d1a182e0e0871d9e39c121e6a0fbd
https://pubmed.ncbi.nlm.nih.gov/32208727
https://pubmed.ncbi.nlm.nih.gov/32208727
Autor:
Marco Campetella, Carlo Adamo, Michael J. Frisch, Ilaria Ciofini, Giovanni Scalmani, Federica Maschietto
Publikováno v:
Journal of Computational Chemistry. 39:735-742
With the aim of investigating qualitatively and quantitatively the impact of using excited state relaxed or unrelaxed density for the estimation of nature and characteristic of electronic excited states, we analyzed the behavior of 52 exchange correl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e97ecccddab60f61f29e4e7e242b189
https://doi.org/10.1002/jcc.25144
https://doi.org/10.1002/jcc.25144
Autor:
Michael J. Frisch, Xiao He, Benjamin G. Janesko, Donald G. Truhlar, Pragya Verma, Ying Wang, Giovanni Scalmani
Publikováno v:
Journal of chemical theory and computation. 15(9)
The way to improve Kohn-Sham density functional theory is to improve the exchange-correlation functionals, and functionals have been successively improved by adding new ingredients, especially local spin density gradients, nonlocal Hartree-Fock excha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ed95d53d46ff757e3bbdb8361a97022
https://pubmed.ncbi.nlm.nih.gov/31381338
https://pubmed.ncbi.nlm.nih.gov/31381338
Autor:
Louis Lagardère, Giovanni Scalmani, Filippo Lipparini, Benedetta Mennucci, Jean-Philip Piquemal, Michael J. Frisch, Daniele Loco, Gerardo Andrés Cisneros
Publikováno v:
Chemical Science
Chemical Science, The Royal Society of Chemistry, 2019, ⟨10.1039/C9SC01745C⟩
Chemical Science, The Royal Society of Chemistry, 2019, ⟨10.1039/C9SC01745C⟩
Hybrid DFT(Gaussian)/AMOEBA(Tinker/Tinker-HP) polarizable molecular dynamics including the QM/MM mutual polarization on large complex systems. Example of the thiazole orange dye buried in a DNA double helix, embedded in a sphere of water (16 500 atom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::299753dfe9f9b88fc5a51123e72d371a
https://pubmed.ncbi.nlm.nih.gov/31588288
https://pubmed.ncbi.nlm.nih.gov/31588288
Publikováno v:
Journal of Chemical Theory and Computation. 12:3185-3194
The electron delocalization range function EDR(r⃗; d) (J. Chem. Phys. 2014, 141, 144104) quantifies the extent to which an electron at point r⃗ in a calculated wave function delocalizes over distance d. This work illustrates how atomic averages o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::35224c3b71f920fdf052f5234902aff4
https://doi.org/10.1021/acs.jctc.6b00343
https://doi.org/10.1021/acs.jctc.6b00343