Chermette, Henry | Archive ouverte UNIGE

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Title	Published in	Year	Views	Downloads

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science	PCCP. Physical chemistry chemical physics	2022	91	455
Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies	The journal of physical chemistry. A	2003	751	0
Clusters of alkali and alkaline earth metals : a new synthetic approach, single crystal structures, theoretical calculations and potential applications	Journal of the American Chemical Society	2003	708	0
Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory study	The journal of physical chemistry. B	2002	933	0
Photochemistry of the CpNiNO complex. A theoretical study using density functional theory	Inorganic chemistry	2001	590	0
DFT investigation of metal complexes containing a nitrosyl ligand. 1. ground state and metastable states	The journal of physical chemistry. A	2001	682	0
Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism	The journal of physical chemistry. A	2001	681	0
DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited states	The journal of physical chemistry. A	2001	537	0
Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene. An experimental and theoretical study for astrochemical applications	The Journal of chemical physics	2001	658	0
Reply to comment on "Theoretical study of interstellar hydroxylamine chemistry : protonation and proton transfer mediated by H+3"	Chemical physics	2000	598	0
Theoretical Study of Interstellar Hydroxylamine Chemistry: Protonation and Proton Transfer Mediated by H3+	Chemical physics	1999	772	1
Reactivity indices in density functional theory: a new evaluation of the condensed Fukui function by numerical integration	The journal of physical chemistry. A	1998	699	0
Numerical evalutation of the internal orbitally resolved chemical hardness tensor : second order chemical reactivity through thermal density functional theory	The Journal of chemical physics	1998	612	0
Response to "Comment on Density functional theory study of some structural and energetic properties of small lithium clusters", [J. chem. phys. 107, 1032(1997)]	The Journal of chemical physics	1997	668	0
A density functional especially designed for hydrogen-only systems	The Journal of chemical physics	1997	529	0
Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory	International journal of quantum chemistry	1997	670	0
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	The Journal of chemical physics	1996	727	0
Electron affinity of hydrogen peroxide and the [H2,O2].- potential energy surface : a comparative DFT and ab initio study	Journal of physical chemistry. C	1996	883	0
Density functional theory study of some structural and energetic properties of small lithium clusters	The Journal of chemical physics	1996	660	0
La théorie de la fonctionnelle de la densité : un outil pour l'étude théorique de complexes de coordination	L'Actualité chimique	1996	643	2
Comparison of the performance of various gradient corrected exchange and correlation functionals in density functional theory. Case studies of CO and N2O molecules	International journal of quantum chemistry	1995	592	0
X-ray Absorption Near-Edge Structures of Chloroferrates [FeIICl4]2-, [FeIIICl4]-, and [FeIIICl6]3-: Experimental and MS-LSD Computational Studies	Journal of physical chemistry. C	1995	692	0
Computation of oscillator strengths from Kohn-Sham wave functions : the example of small lithium clusters	Theoretica chimica acta	1995	602	0
Gradient-corrected exchange potential with the correct asymptotic behavior and the corresponding exchange-energy functional obtained from the virial theorem	Physical review. A, General physics	1995	711	0
Band structure of solids from clusters SCF potentials	International journal of quantum chemistry	1995	650	0
Analysis and assignment of the optical absorption transitions in CuCl2 with Gaussian density functional calculations	Chemical physics letters	1994	619	0
Obtaining a gradient-corrected kinetic-energy functional from the Perdew-Wang exchange functional	Physical review. A, General physics	1994	582	0
Structure and energetics of hydrogen clusters : structure of H1+1 and H1+3 : vibrational frequencies and infrared intensities of the H2+n+1 clusters (n=2-6)	The Journal of chemical physics	1992	592	0
Quasi-Relativistic MS-Xα approach to the electronic structures of protactinium halide ions of [PaX8]^4- type	International Journal of Quantum Chemistry	1992	293	0
20 years of the MS-Xα method	New journal of chemistry	1992	534	0
The Oxidation reaction in X-irradiated bis(ethylenediamine)platinum(II) bis(hydrogen squarate) : a single crystal EPR study of a platinum(III) complex	Inorganic chemistry	1992	661	0