Ikuti
henry chermette
henry chermette
ISA, , Université Lyon1, Université de Lyon
Email yang diverifikasi di univ-lyon1.fr
Judul
Dikutip oleh
Dikutip oleh
Tahun
Chemical reactivity indexes in density functional theory
H Chermette
Journal of computational chemistry 20 (1), 129-154, 1999
16411999
Density functional theory: a powerful tool for theoretical studies in coordination chemistry
H Chermette
Coordination chemistry reviews 178, 699-721, 1998
2981998
Obtaining a gradient-corrected kinetic-energy functional from the Perdew-Wang exchange functional
A Lembarki, H Chermette
Physical Review A 50 (6), 5328, 1994
2551994
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ...
Physical chemistry chemical physics 24 (47), 28700-28781, 2022
1912022
Photocatalytic decolorization of Remazol Black 5 (RB5) and Procion Red MX-5B—Isotherm of adsorption, kinetic of decolorization and mineralization
K Sahel, N Perol, H Chermette, C Bordes, Z Derriche, C Guillard
Applied Catalysis B: Environmental 77 (1-2), 100-109, 2007
1742007
Accuracy of approximate kinetic energy functionals in the model of Kohn–Sham equations with constrained electron density: The FH⋅⋅⋅ NCH complex as a test case
TA Wesolowski, H Chermette, J Weber
The Journal of chemical physics 105 (20), 9182-9190, 1996
1671996
Nine questions on energy decomposition analysis
J Andrés, PW Ayers, RA Boto, R Carbó‐Dorca, H Chermette, J Cioslowski, ...
Journal of Computational Chemistry 40 (26), 2248-2283, 2019
1362019
Density functional theory study of some structural and energetic properties of small lithium clusters
G Gardet, F Rogemond, H Chermette
The Journal of chemical physics 105 (22), 9933-9947, 1996
1251996
Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: All the same?
S Zein, SA Borshch, P Fleurat-Lessard, ME Casida, H Chermette
The Journal of chemical physics 126 (1), 2007
1222007
Six questions on topology in theoretical chemistry
PL Ayers, RJ Boyd, P Bultinck, M Caffarel, R Carbó-Dorca, M Causá, ...
Computational and Theoretical Chemistry 1053, 2-16, 2015
1202015
Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism
P Boulet, H Chermette, C Daul, F Gilardoni, F Rogemond, J Weber, ...
The Journal of Physical Chemistry A 105 (5), 885-894, 2001
1192001
On the mechanism of hydrogen transfer in the HSCH (O)⇌(S) CHOH and HSNO⇌ SNOH reactions
S Gutierrez-Oliva, B Herrera, A Toro-Labbe, H Chermette
The Journal of Physical Chemistry A 109 (8), 1748-1751, 2005
1142005
New τ-dependent correlation functional combined with a modified Becke exchange
E Proynov, H Chermette, DR Salahub
The Journal of Chemical Physics 113 (22), 10013-10027, 2000
942000
Electrical properties of molybdenum disulfide MoS2. Experimental study and density functional calculation results
O El Beqqali, I Zorkani, F Rogemond, H Chermette, RB Chaabane, ...
Synthetic Metals 90 (3), 165-172, 1997
941997
Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness
C Morell, V Labet, A Grand, H Chermette
Physical Chemistry Chemical Physics 11 (18), 3417-3423, 2009
912009
Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers
D Jacquemin, A Femenias, H Chermette, I Ciofini, C Adamo, JM André, ...
The Journal of Physical Chemistry A 110 (17), 5952-5959, 2006
912006
A proposal for an extended dual descriptor: a possible solution when frontier molecular orbital theory fails
V Tognetti, C Morell, PW Ayers, L Joubert, H Chermette
Physical Chemistry Chemical Physics 15 (34), 14465-14475, 2013
892013
Self-interaction error in density functional theory: a mean-field correction for molecules and large systems
I Ciofini, C Adamo, H Chermette
Chemical physics 309 (1), 67-76, 2005
852005
Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors
C Morell, JL Gázquez, A Vela, F Guégan, H Chermette
Physical Chemistry Chemical Physics 16 (48), 26832-26842, 2014
842014
Is hyper-hardness more chemically relevant than expected?
C Morell, A Grand, A Toro-Labbé, H Chermette
Journal of molecular modeling 19, 2893-2900, 2013
832013
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