Chermette *, Henry: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

1

Nine questions on energy decomposition analysis

Andrés, Juan, Ayers, Paul W., Boto, Roberto A., Carbó-Dorca, Ramon, Chermette, Henry, Cioslowski, Jerzy, Contreras-García, Julia, Cooper, David L., Frenking, Gernot, Gatti, Carlo, Heidar-Zadeh, Farnaz

Journal:

Journal of Computational Chemistry

Year:

2019

Language:

english

File:

PDF, 2.97 MB

english, 2019

2

Density functional theory study of some structural and energetic properties of small lithium clusters

Gardet, Georges, Rogemond, François, Chermette, Henry

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 646 KB

english, 1996

3

Theoretical study of the four isomers of [Siw11o39]8−: Structure, stability and physical properties

Henry Chermette, Frédéric Lefebvre

Journal:

Comptes Rendus Chimie

Year:

2012

Language:

english

File:

PDF, 571 KB

english, 2012

4

A quantum chemistry investigation on the structure of lanthanide triflates Ln(OTf)3 where Ln = La, Ce, Nd, Eu, Gd, Er, Yb and Lu

Hannachi, Douniazed, Ouddai, Nadia, Chermette, Henry

Journal:

Dalton Transactions

Year:

2010

Language:

english

File:

PDF, 669 KB

english, 2010

5

Numerical evaluation of the internal orbitally resolved chemical hardness tensor: Second order chemical reactivity through thermal density functional theory

Grigorov, Martin G., Weber, Jacques, Vulliermet, Nathalie, Chermette, Henry, Tronchet, Jean M. J.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 923 KB

english, 1998

6

Addition–fragmentation reaction of thionoesters compounds in free-radical polymerisation (methyl, cyanomethyl and styryl): a theoretical interpretation

Hannachi, Douniazed, Ouddai, Nadia, Arotçaréna, Michel, Chermette, Henry

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 657 KB

english, 2015

7

Avant-Propos: Animaux réservoirs de pathogènes pour l’Homme (2)

Chermette, René, Boulouis, Henri-Jean

Journal:

Revue Francophone des Laboratoires

Year:

2015

Language:

french

File:

PDF, 344 KB

french, 2015

8

Les zoonoses (tableaux synthétiques: animaux réservoirs de pathogènes et modes de transmission)

Polack, Bruno, Boulouis, Henri-Jean, Guillot, Jacques, Chermette, René

Journal:

Revue Francophone des Laboratoires

Year:

2015

Language:

french

File:

PDF, 150 KB

french, 2015

9

Solvent database and In Silico Classification: a new methodology for solvent substitution and its application for microencapsulation process

Levet, Amélie, Bordes, Claire, Clément, Yohann, Mignon, Pierre, Chermette, Henry, Forquet, Valérian, Morell, Christophe, Lantéri, Pierre

Journal:

International Journal of Pharmaceutics

Year:

2016

Language:

english

File:

PDF, 923 KB

english, 2016

10

Energetic Properties of Rocket Propellants Evaluated through the Computational Determination of Heats of Formation of Nitrogen-Rich Compounds

Forquet, Valérian, Miró Sabaté, Carles, Chermette, Henry, Jacob, Guy, Labarthe, Émilie, Delalu, Henri, Darwich, Chaza

Journal:

Chemistry – An Asian Journal

Year:

2016

Language:

english

File:

PDF, 1.23 MB

english, 2016

11

Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory

Martin Grigorov, Jacques Weber, Henry Chermette, Jean M. J. Tronchet

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 184 KB

english, 1997

12

Exchange Coupling of Paramagnetic Ions in a Polyoxometalate Matrix: Density Functional Study of Diiron(III) Substituted γ-Silicotungstates.

Ekaterina M. Zueva, Henry Chermette, Serguei A. Borshch

Journal:

Year:

2004

File:

PDF, 51 KB

2004

13

ChemInform Abstract: Pauson—Khand Reaction of Allenic Hydrocarbons: Synthesis of 4-Alkylidenecyclopentenones.

Frederic Antras, Stephane Laurent, Mohammed Ahmar, Henry Chermette, Bernard Cazes

Journal:

Year:

2010

File:

PDF, 52 KB

2010

14

Discrimination of σ-Bond Metathesis Pathways in H/D Exchange Reactions on [(SiO)3ZrH]: A Density Functional Theory Study

Christophe Copéret, Annie Grouiller, Jean-Marie Basset, Henry Chermette

Journal:

Year:

2003

Language:

english

File:

PDF, 120 KB

english, 2003

15

Ferromagnetic Coupling in a Mixed-Valence Hexavanadate Core: Quantum-Chemical Forecast

Ekaterina M. Zueva, Serguei A. Borshch, Maria M. Petrova, Henry Chermette, Andrey M. Kuznetsov

Journal:

European Journal of Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 185 KB

english, 2007

16

Pauson–Khand Reaction of Allenic Hydrocarbons: Synthesis of 4-Alkylidenecyclopentenones

Frédéric Antras, Stéphane Laurent, Mohammed Ahmar, Henry Chermette, Bernard Cazes

Journal:

European Journal of Organic Chemistry

Year:

2010

Language:

english

File:

PDF, 895 KB

english, 2010

17

Triazene proton affinities: A comparison between density functional, Hartree–Fock, and post-Hartree–Fock methods

Ann M. Schmiedekamp, Igor A. Topol, Stanley K. Burt, Holy Razafinjanahary, Henry Chermette, Timothy Pfaltzgraff, Christopher J. Michejda

Journal:

Journal of Computational Chemistry

Year:

1994

Language:

english

File:

PDF, 1.14 MB

english, 1994

18

Spin-orbit coupling in the local spin density-scattered wave method

Mario Morin, Dennis R. Salahub, Safouh Nour, Cherifa Mehadji, Henri Chermette

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 453 KB

english, 1989

19

Analysis and assignment of the optical absorption transitions in CuCl2 with Gaussian density functional calculations

François Rogemond, Henry Chermette, Dennis R. Salahub

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 809 KB

english, 1994

20

Luminescence properties and electronic structure of Cu+ and Ag+ impurity centers occupying ideal lattice sites in alkali halides

Christian Pedrini, Henry Chermette, Françoise Gaume-Mahn

Journal:

Journal of Luminescence

Year:

1981

Language:

english

File:

PDF, 205 KB

english, 1981

21

Electronic structures of Cr3+ doped LaMg AL11O19, A potential vibronic laser material

Françoise Michel-Calendini, Henri Chermette, Georges Boulon

Journal:

Journal of Luminescence

Year:

1988

Language:

english

File:

PDF, 123 KB

english, 1988

22

X-ray absorption of tetraoxomanganates (MnO4n−: Experimental and MS LSD computational studies

Cherifa Mehadji, Safouh Nour, Henry Chermette, Christophe Cartier, Stephane Menage, Michel Verdaguer

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 607 KB

english, 1990

23

Electronic structure calculations Bi4Ge3O12 with the MSXα method. Comparison with experimental data

François Rogemond, Christian Pedrini, Henry Chermette

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 794 KB

english, 1990

24

Self-interaction error in density functional theory: a mean-field correction for molecules and large systems

Ilaria Ciofini, Carlo Adamo, Henry Chermette

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 325 KB

english, 2005

25

A mean-field self-interaction correction in density functional theory: implementation and validation for molecules

Ilaria Ciofini, Henry Chermette, Carlo Adamo

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 206 KB

english, 2003

26

Activation of dioxygen by an yttrium iodide adduct: First example of an yttrium superoxide displaying also a rare 1,1-bridging mode of the superoxide ligand

Shashank Mishra, Liliane G. Hubert-Pfalzgraf, Marc Rolland, Henry Chermette

Journal:

Inorganic Chemistry Communications

Year:

2007

Language:

english

File:

PDF, 266 KB

english, 2007

27

Intramolecular interactions along the reaction path of keto–enol tautomerism: Fukui functions as local softnesses and charges as local hardnesses

Alexandre Hocquet, Alejandro Toro-Labbé, Henry Chermette

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 146 KB

english, 2004

28

Annick Leray-Goursot

Henry Chermette, Claude A. Daul, Dennis R. Salahub, Jacques Weber

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 92 KB

english, 2006

29

Preface

Ilaria Ciofini, Henry Chermette

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 116 KB

english, 2010

30

Reply to Comment on “Theoretical study of interstellar hydroxylamine chemistry: protonation and proton transfer mediated by H+3” [Chem. Phys. 253 (2000) 389–390]

Pascal Boulet, Francois Gilardoni, Jacques Weber, Henry Chermette, Yves Ellinger

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 56 KB

english, 2000

31

Theoretical study of interstellar hydroxylamine chemistry: protonation and proton transfer mediated by H3+

Pascal Boulet, Francois Gilardoni, Jacques Weber, Henry Chermette, Yves Ellinger

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 1.60 MB

english, 1999

32

Preface

Carlo Adamo, Henry Chermette, David Loffreda

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 28 KB

english, 2010

33

Eigenvalue search by diagonalization in the scattered wave method

Henry Chermette, Dennis R. Salahub

Journal:

International Journal of Quantum Chemistry

Year:

1989

Language:

english

File:

PDF, 208 KB

english, 1989

34

Quasi-Relativistic MS-Xα approach to the electronic structures of protactinium halide ions of [PaX8]4− type

Safouh Nour, Cherifa Mehadji, Henry Chermette, Jean-Claude Krupa

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 543 KB

english, 1992

35

Band structure of solids from clusters SCF potentials

Safouh Nour, Henry Chermette

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 742 KB

english, 1995

36

Quantitative derivation of the bijective link between molecular data and UV–visible absorption spectra for diluted molecules: guidelines for non specialists

Rémy Fortrie, Henry Chermette

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2008

Language:

english

File:

PDF, 317 KB

english, 2008

37

Relativistic calculation of the electronic structure of IrCl63−

Annick Goursot, Henry Chermette

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 737 KB

english, 1982

38

Comparison of theoretical approaches for computing the bond length alternation of polymethineimine

Denis Jacquemin, Eric A. Perpète, Henry Chermette, Ilaria Ciofini, Carlo Adamo

Journal:

Chemical Physics

Year:

2007

Language:

english

File:

PDF, 316 KB

english, 2007

39

Introduction to the intuitive engineering of homogeneous and isotropic two-photon absorbent molecular materials

Rémy Fortrie, Henry Chermette

Journal:

Comptes Rendus Chimie

Year:

2005

File:

PDF, 132 KB

2005

40

Time-dependent density-functional theory for molecules and molecular solids

Mark E. Casida, Henry Chermette, Denis Jacquemin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 113 KB

english, 2009

41

Theoretical study of the polymerization of p-tert-butyl-anisol

Sameh Ayadi, Pierre Mignon, Manef Abderrabba, Henry Chermette

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 776 KB

english, 2012

42

Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family

Éric Brémond, Diane Pilard, Ilaria Ciofini, Henry Chermette, Carlo Adamo, Pietro Cortona

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2012

Language:

english

File:

PDF, 539 KB

english, 2012

43

Reactivity of dialkoxydibutylstannanes toward carbon dioxide: A DFT study of electronic and steric effects

Mahboubeh Poor Kalhor, Henry Chermette, Danielle Ballivet-Tkatchenko

Journal:

Year:

2012

Language:

english

File:

PDF, 518 KB

english, 2012

44

PM3 semi-empirical study of stereoelectronic effects in the Baeyer–Villiger reaction

Hedi Hannachi, Naoual Anoune, Christian Arnaud, Pierre Lantéri, Rémi Longeray, Henry Chermette

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 335 KB

english, 1998

45

Study of Prepolymerization Complex Formation in the Synthesis of Steroid-Based Molecularly Imprinted Polymers

Sanglar, Corinne, Jansen, Tim, Silaghi, Marius C., Mernier, Julien, Mignon, Pierre, Chermette, Henry

Journal:

Analytical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.53 MB

english, 2012

46

Epimerase activity of the human 11β-hydroxysteroid dehydrogenase type 1 on 7-hydroxylated C19-steroids

Olivier Hennebert, Matthieu Montes, Alain Favre-Reguillon, Henry Chermette, Clotilde Ferroud, Robert Morfin

Journal:

The Journal of Steroid Biochemistry and Molecular Biology

Year:

2009

Language:

english

File:

PDF, 871 KB

english, 2009

47

Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: All the same?

Zein, Samir, Borshch, Serguei A., Fleurat-Lessard, Paul, Casida, Mark E., Chermette, Henry

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 483 KB

english, 2007

48

Oxo iron(iv) as an oxidative active intermediate of p-chlorophenol in the Fenton reaction: a DFT study

Mignon, Pierre, Pera-Titus, Marc, Chermette, Henry

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.17 MB

english, 2012

49

On the Mechanism of Hydrogen Transfer in the HSCH(O) ⇌ (S)CHOH and HSNO ⇌ SNOH Reactions

Gutiérrez-Oliva, Soledad, Herrera, Bárbara, Toro-Labbé, Alejandro, Chermette, Henry

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 209 KB

english, 2005

50

Polyoxometalate grafting onto silica: stability diagrams of H3PMo12O40 on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFT

Rozanska, Xavier, Sautet, Philippe, Delbecq, Françoise, Lefebvre, Frédéric, Borshch, Sergei, Chermette, Henri, Basset, Jean-Marie, Grinenval, Eva

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.26 MB

english, 2011