Weber, Jacques | Archive ouverte UNIGE

Title	Published in	Year	Views	Downloads
Physical chemistry at the University of Geneva	Chimia	2009	867	659
The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites	Journal of molecular structure. Theochem	2006	682	900
Applied density functional theory and the deMon Codes 1964 to 2004 : the first 40 years	Theory and applications of computational chemistry	2005	598	0
Vibrational and electronic circular dichroism of Δ-TRISPHAT [tris(tetrachlorobenzenediolato)phosphate(V)] anion	Chirality	2005	670	643
Calculated volume and energy profiles for water exchange on t2g6 rhodium(III) and iridium(III) hexaaquaions : conclusive evidence for an Ia mechanism	Inorganic chemistry	2004	607	0
Unusual regio- and enantioselective [1,2]-Stevens rearrangement of a spirobi[dibenzazepinium] cation	Synlett	2004	579	0
[CpRu((R)-Binop-F)(H2O)][SbF6], a New Fluxional Chiral Lewis Acid Catalyst: Synthesis, Dynamic NMR, Asymmetric Catalysis, and Theoretical Studies	Journal of the American Chemical Society	2004	696	1,069
Induced magnetic fields in aromatic [n]-annulenes-interpretation of NICS tensor components	PCCP. Physical chemistry chemical physics	2004	585	0
Tuning facial-meridional isomerisation in monometallic nine-coordinate lanthanide complexes with unsymmetrical tridentate ligands	Dalton transactions	2004	595	0
Connecting Terminal Carboxylate Groups in Nine-Coordinate Lanthanide Podates: Consequences on the Thermodynamic, Structural, Electronic, and Photophysical Properties	Inorganic chemistry	2003	656	0
The solution structure of homotrimetallic lanthanide helicates investigated with novel model-free multi-centre paramagnetic NMR methods	Dalton transactions	2003	629	0
Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies	The journal of physical chemistry. A	2003	642	0
Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts	The journal of physical chemistry. A	2003	681	0
Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals	PCCP. Physical chemistry chemical physics	2003	580	0
The Change of Aromaticity along a Diels-Alder Reaction Path	Organic letters	2003	593	0
A Highly Configurationally Stable [4]Heterohelicenium Cation	Angewandte Chemie. International edition in English	2003	621	729
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	631	0
A Highly Configurationally Stable [4]Heterohelicenium Cation	Angewandte Chemie	2003	575	1
An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation	PCCP. Physical chemistry chemical physics	2003	602	0
Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4	Physical review. B, Condensed matter and materials physics	2003	605	0
Density functional theory study of homologous organometallic molecules of the [RhXL2]2 (X=Cl, Br, or I); L=CO, PH3, or PF3) type	Molecular physics	2003	633	0
Density Functional Study of a Helical Organic Cation	Chimia	2003	601	0
Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons: A Theoretical Study	Journal of Physical Chemistry. B	2002	626	0
First Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic Clays	The journal of physical chemistry. B	2002	649	0
Spin-densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting subsystems	Recent advances in density functional methods : Proceedings of the DFT99 Conference	2002	593	0
Aromatic bent-core liquid crystals : an opportunity for introducing terdentate binding units into mesophases	Chemistry of materials	2002	711	0
Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory study	The journal of physical chemistry. B	2002	848	0
29Si NMR chemical shifts of silane derivatives	Chemical physics letters	2002	1,147	1,400
Analysis of paramagnetic NMR spectra of triple-helical lanthanide complexes with 2,6-dipicolinic acid revisited : a new assignment of structural changes and crystal-field effects 25 years later	Inorganic chemistry	2002	634	0
Intermolecular interaction energies from the total energy bi-functional. A case study of carbazole complexes	The Journal of chemical physics	2002	640	0
How much correlation can we expect to account for in density functional calculations ? Case studies of electrostatic properties of small molecules	Strategies and Applications in Quantum Chemistry. Vol. 14	2002	507	0
Photochemistry of the CpNiNO complex. A theoretical study using density functional theory	Inorganic chemistry	2001	545	0
Properties of CO adsorbed in ZSM5 Zeolite. Density Functional Theory Study Using the Embedding Scheme Based on Electron Density Partitioning	The Journal of chemical physics	2001	682	0
Theoretical prediction of IR spectra of guest molecules in zeolites : the stretching frequency of CO adsorbed at various cationic sites in ZSM-5	Studies in surface science and catalysis. Vol. 135. Proceedings of the 13th Int. Zeolite Conference	2001	543	0
DFT investigation of metal complexes containing a nitrosyl ligand. 1. ground state and metastable states	The journal of physical chemistry. A	2001	603	0
Development of a tight-binding treatment for zeolites	Studies in Surface Science and Catalysis. Vol. 135, Proceedings of the 13th Int. Zeolite Conference	2001	544	0
Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density Partitioning	Helvetica chimica acta	2001	514	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	634	0
DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited states	The journal of physical chemistry. A	2001	487	0
Performance of DFT for 29Si NMR chemical shifts of silanes	The journal of physical chemistry. A	2001	551	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	606	0
Coupled-cluster calculations on ferrocene and its protonated derivatives : the final word on the mechanism of protonation of ferrocene ?	The Journal of chemical physics	2000	488	0
Similar coordination - Different dimensionality: synthesis, single crystal structures and theoretical studies of {[Ca(H2O)2L4]I2}n/inf (1: L=CH3COOC2H5, n = 1; 2: L=OC4H8, n = 2)	Zeitschrift für anorganische und allgemeine Chemie	2000	576	0
SCO trimers as high-energy materials ? A density functional study	Journal of molecular modeling	2000	623	335
Progresses towards the advanced computational chemistry of increasingly complex systems	Chimia	2000	542	0
Correlating the molecular electrostatic potentials of some organic peroxides with their antimalarial activities	Journal of chemical information and computer sciences	2000	626	0
Extended Rodlike Polyaromatic Receptors with Bent Tridentate Units Complexed to Lanthanide Metal Ions	Inorganic chemistry	2000	672	0
Can octahedral t2g6 complexes substitute associatively ? The case of the isoelectronic ruthenium(II) and rhodium(III) hexaaquaions	Inorganic chemistry	2000	530	0
Reply to comment on "Theoretical study of interstellar hydroxylamine chemistry : protonation and proton transfer mediated by H+3"	Chemical physics	2000	553	0
Theoretical Study of Interstellar Hydroxylamine Chemistry: Protonation and Proton Transfer Mediated by H3+	Chemical physics	1999	637	1
A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(h6-benzene)ruthenium(II)p-toluenesulfonate using density functional theory	Journal of computational chemistry	1999	591	0
Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina	Journal of molecular structure. Theochem	1999	619	477
Structure and reactivity of [Mo3-µ3S-(µS2)3]4+ complexes : quantum chemical calculations, X-ray structural characterization and Raman spectroscopic measurements	Inorganic chemistry	1998	623	0
Teaching Computational Chemistry	Encyclopedia of computational chemistry	1998	81	117
Presentation of the Section for Chemical Research (SCR) of the New Swiss Chemical Society (NSCS)	Chimia	1998	533	0
Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes	The Journal of chemical physics	1998	647	0
Reactivity indices in density functional theory: a new evaluation of the condensed Fukui function by numerical integration	The journal of physical chemistry. A	1998	613	0
Study of the physisorption of CO on the MgO(110) surface using the approach of Kohn-Sham equations with constrained electron density	Journal of molecular structure. Theochem	1998	654	368
Theoretical study of the physisorption of CO on metal oxide surfaces using the KSCED-DFT approach	Collection of Czechoslovak Chemical Communications	1998	545	2
Density Functional Study of Protonated, Acetylated, and Mercurated Derivatives of Ferrocene: Mechanism of the Electrophilic Substitution Reaction	Organometallics	1998	701	0
A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory	The Journal of chemical physics	1998	520	0
Synthesis and reactivity of tethered η1:η6-(phosphinoarene)ruthenium dichlorides	Organometallics	1998	588	0
A dynamical density functional study of CO migration in the Reppe carbonylation	Chemical physics letters	1998	598	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	546	0
DFT calculations of the binding energy of metallocenes	Chemical physics letters	1997	630	0
A QSAR study confirming the heterogeneity of the HEPT derivatives series regarding their interaction with HIV reverse transcriptase	European journal of medicinal chemistry	1997	530	1
Comparative study of benzene··· X (X = O2, N2, CO) complexes using density functional theory : the importance of an accurate exchange-correlation energy density at high reduced density gradients	The journal of physical chemistry. A	1997	626	0
First-principles molecular dynamics investigations of the stability of zeolite offretite under various Si4+/(Al3+,H+) substitutions	Nuovo cimento della Società italiana di fisica. D Condensed matter, atomic, molecular and chemical physics, biophysics	1997	585	0
Trans- and cis- water reactivities in d6 octahedral ruthenium(II) pentaaqua complexes : experimental and density functional theory studies	Inorganic chemistry	1997	775	0
A QSAR study of the antimalarial activity of some synthetic 1,2,4-trioxanes	Journal of chemical information and computer sciences	1997	570	0
Mechanism of the vanadium oxide-catalyzed selective reduction of NO by NH3. A quantum chemical modeling	The journal of physical chemistry. A	1997	588	0
Kohn-Sham equations with constrained electron density : the effect of various kinetic energy functional parametrizations on the ground state molecular properties	International journal of quantum chemistry	1997	646	0
Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory	International journal of quantum chemistry	1997	609	0
Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH3 over vanadium oxide model clusters	International journal of quantum chemistry	1997	573	0
Cation siting and dynamical properties of zeolite offretite from first principles molecular dynamics	The journal of physical chemistry. B	1997	530	0
Enantioselective hydrogenation of ketopantolactone	Cuihua xuebao	1997	528	0
Edge-bridged tetrahedral geometry of five-coordinate d0 complexes, relatives of the bent [MCp2L3] family : a theoretical and structure-correlation study	Journal of the American Chemical Society	1997	603	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	648	0
Second coordination shell water exchange rate and mechanism : experiments and modeling on hexaaquachromium (III)	Journal of the American Chemical Society	1996	659	0
Excited state properties of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6 : A density functional study	The Journal of chemical physics	1996	732	0
Kohn-Sham equations with constrained electron density : an iterative evaluation of the ground-state electron density of interacting molecules	Chemical physics letters	1996	716	676
Application of a modified EHMO-ASED formalism to the determination of the structural parameters of organometallics	Journal of molecular structure. Theochem	1995	623	310
Enantioselective hydrogenation of α-ketoesters : a molecular view on the enantio-differentiation	Chiral reactions in heterogeneous catalysis	1995	575	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	530	0
A theoretical investigation of the enantioselective hydrogenation mechanism of alpha-ketoesters	Journal of molecular structure. Theochem	1995	579	232
Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3- (X=Cl,Br)	Theoretica chimica acta	1995	626	0
Teaching computational chemistry using computers	Chimia	1995	510	0
Modeling of N2 and O2 adsorption in zeolites	Journal of physical chemistry. C	1995	660	0
Density functional calculations of the structures and bond energies of Cr(CO)6 and (h6-C6H6)Cr(CO)2(CX) (X=O,S) complexes	Theoretica chimica acta	1995	503	0
Structure and Stability of Zeolite Offretite under Si4+/(Al3+, M+) Substitution (M = Na, K): A First Principles Molecular Dynamics Study	Journal of physical chemistry	1995	639	0
Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones	Journal of molecular structure. Theochem	1995	600	323
The shape of the ground and lowest two excited states of H2NO	The Journal of chemical physics	1995	647	0
Quantum chemistry and drug design	Chimia	1995	539	0
The challenge of visualizing microscopic molecular worlds in chemical education	IFIP Transactions; Vol. A-48. Proceedings of the IFIP WG3.2 Working Conference on Visualization in Scientific Computing: Uses in University Education	1994	537	1
Visualization in computational chemistry	Speedup	1994	485	0
First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite	Chemical physics letters	1994	593	0
Density functional calculations on model clusters of zeolite-ß	Journal of physical chemistry. C	1994	496	0
Enantioselective hydrogenation of α-ketoesters over Pt/alumina modified with cinchonidine : theoretical investigation of the substrate-modifier interaction	Catalysis letters	1994	575	0
Quantum chemical investigation of the structure and reactivity of indole derivatives of tricarbonylchromium(0)	Helvetica chimica acta	1994	579	2
Chemical reactivity and molecular shape interactions	New data challenges in our information age : Proceedings of 13th International CODATA Conference on New Data Challenges in our Information Age	1994	617	0
Theoretical investigation of the enantioselective hydrogenation of a-ketoesters over Pt/Alumina modified with cinchonidine	International journal of quantum chemistry	1994	547	0
Computational studies of the structures and properties of potential anti-malarial compounds based on the 1,2,4-trioxane ring structure : I. Artemisinin-like molecules	International journal of quantum chemistry	1994	537	1
Chirality and spin density : ab initio and density functional approaches	International journal of quantum chemistry	1993	550	1
Ab initio and semiempirical investigations of the complexation of methyl pyruvate by ammonia and the ammonium cation	Journal of molecular structure	1993	501	0
Combined Visualization of Contour Levels and 3D Volumes in Molecular Graphics	Communicating with Virtual Worlds	1993	105	0
Geometry optimization of organometallic compounds using a modified extended-Hückel formalism	Journal of physical chemistry. C	1993	636	0
A density functional investigation of the ground- and excited-state properties of ruthenocene	The Journal of chemical physics	1993	572	0
Computer-aided design of organometallic compounds : a semi-empirical approach of their structure and reactivity	Computers and applied chemistry	1993	486	4
Theoretical investigation of the electronic structure of the mixed-sandwich complex (h5-cyclopentadienyl)(h6-benzene)iron and its cation	Organometallics	1993	449	0
Theoretical study of oxyhemocyanin active site: a possible insight on the first step of phenol oxidation by tyrosinase	Archives of biochemistry and biophysics	1992	554	0
Molecular graphics and chemistry	EMI. Educational media international	1992	536	1
Structure-activity relationship between the 3D distribution of the electrophilicity of sugar derivatives and their cytotoxic and antiviral properties	Journal of computer-aided molecular design	1992	558	0
Conformational dependence of ß-hyperfine coupling constants in the nitroxide series	Journal of physical chemistry. C	1992	526	0
Molecular graphics investigation of the addition of nucleophiles to (η4:butadiene) M(CO)3 complexes (M=Fe,Co+)	Journal of Molecular Structure (Theochem)	1992	481	0
Experimental and theoretical investigation of asymmetric induction in the synthesis of disubstituted cyclohexadienes via chiral benzene chromium complexes	Chimia	1992	565	1
Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree-Fock calculations	Chemical physics letters	1992	507	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	606	0
Development and applications of an extended-Hückel-based reactivity index for organometallic complexes	Comments on modern chemistry. Part A, Comments on inorganic chemistry	1992	560	1
Computer modeling of the activation processes of the aromatic nucleophilic substitution mechanism	Journal de chimie physique	1992	525	0
Low-frequency vibrations of triptycene	Journal of physical chemistry. C	1992	611	0
Structural investigations and modeling of cavities in clathrates	Journal of computer-aided molecular design	1991	586	16
Recent developments in molecular graphics : visualization of chemical structures and properties	The visual computer	1991	629	0
Calculation and visualization of a reactivity index for organometallics based on the extended Hückel model	Journal of molecular structure. Theochem	1991	622	0
Base hydrolysis of acidato pentaamine complexes with inert metal centers: electronic structure of the intermediates, requirements for their formation, and the unique reactivity of the complexes of cobalt(III)	Helvetica chimica acta	1991	487	0
Comparison of the Performances of the Gaussian and Cadpac-Abinitio Program Packages on Different Computers	Chimia	1991	494	0
Modeling of organometallic reactivity using a combination of extended Hueckel and molecular graphics techniques	Studies in physical and theoretical chemistry	1990	518	0
Electronic structure of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6 lattices. Electron-paramagnetic resonance and electron-nuclear double resonance measurements and multiple scattering X α calculations	The Journal of chemical physics	1989	626	0
Theoretical and ESR/ENDOR single-crystal study of an azaallyl radical	Journal of the American Chemical Society	1988	550	0
The modeling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques	Journal of computer-aided molecular design	1988	573	0
Structure and analysis of the binding energy of the copper carbonyl ion (CuCO+) complex: an ab initio study	Journal of molecular structure. Theochem	1988	580	0
Theoretical and Single Crystal ESR Study of a (RSSH)^.- Species	Journal of Physical Chemistry	1987	126	0
Dynamic Modeling of Diels-Alder Reaction Using Computer-Graphics	Journal de chimie physique	1987	463	0
Dynamic modeling of chemical-reactions : the diels-alder cycloaddition	Journal of molecular graphics	1987	508	0
Theoretical and single-crystal ESR study of the structure and dissociation of a R₂PCl^·- radical anion	Journal of the American Chemical Society	1986	19	0
The Electronic Structures of Bis(η6-benzene)- and Bis(η6-naphthalene)chromium(0)	Canadian journal of chemistry	1985	627	0
Dynamic molecular modeling. The case of rearranging polycyclic C₈H₉ cations	Chimia	1984	510	16
Dynamic representation of quantum chemical results using computer-graphics - molecular-rearrangements, art or science	Journal of molecular structure. Theochem	1983	527	0
The eigenvalue problem in configuration interaction calculations: a computer program based on a new derivation of the algorithm of Davidson	Computers & chemistry	1980	19	0
Structure of the ⁴A_2g -> ⁴T_2g zero-phonon spectrum in MgO:Cr³⁺. Spin-orbit and vibronic couplings	Journal of physics. C. Solid state physics	1980	16	0
Jahn-Teller distortion and electronic structure of the O- center in CaF2: an MS Xα study	Chemical physics letters	1977	663	0
Nuclear quadrupole resonance and stereochemistry. V, CNDO studies	Journal of molecular structure	1976	22	0
Très forte séparation de l'état fondamental 6S5/2 du Mn2+ dans des boracites de Cl, Br et I en phase cubique	Solid state communications	1974	536	263
Etude conformationnelle dans l'approximation CNDO/BW: barrière de rotation interne de petites molécules organiques	Helvetica chimica acta	1973	57	0
L'hamiltonien de spin de Koster et Statz : cas de Fe (III) en symétrie cubique	Helvetica physica acta	1971	29	11
Evaluation théorique du facteur g pour les ions du groupe du fer dans l'état S	Helvetica physica acta	1971	25	4

Physical chemistry at the University of Geneva

Chimia

2009

867

659

The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites

Journal of molecular structure. Theochem

2006

682

900

Applied density functional theory and the deMon Codes 1964 to 2004 : the first 40 years

Theory and applications of computational chemistry

2005

598

0

Vibrational and electronic circular dichroism of Δ-TRISPHAT [tris(tetrachlorobenzenediolato)phosphate(V)] anion

Chirality

2005

670

643

Calculated volume and energy profiles for water exchange on t2g6 rhodium(III) and iridium(III) hexaaquaions : conclusive evidence for an Ia mechanism

Inorganic chemistry

2004

607

0

Unusual regio- and enantioselective [1,2]-Stevens rearrangement of a spirobi[dibenzazepinium] cation

Synlett

2004

579

0

[CpRu((R)-Binop-F)(H2O)][SbF6], a New Fluxional Chiral Lewis Acid Catalyst: Synthesis, Dynamic NMR, Asymmetric Catalysis, and Theoretical Studies

Journal of the American Chemical Society

2004

696

1,069

Induced magnetic fields in aromatic [n]-annulenes-interpretation of NICS tensor components

PCCP. Physical chemistry chemical physics

2004

585

0

Tuning facial-meridional isomerisation in monometallic nine-coordinate lanthanide complexes with unsymmetrical tridentate ligands

Dalton transactions

2004

595

0

Connecting Terminal Carboxylate Groups in Nine-Coordinate Lanthanide Podates: Consequences on the Thermodynamic, Structural, Electronic, and Photophysical Properties

Inorganic chemistry

2003

656

0

The solution structure of homotrimetallic lanthanide helicates investigated with novel model-free multi-centre paramagnetic NMR methods

Dalton transactions

2003

629

0

Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies

The journal of physical chemistry. A

2003

642

0

Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts

The journal of physical chemistry. A

2003

681

0

Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals

PCCP. Physical chemistry chemical physics

2003

580

0

The Change of Aromaticity along a Diels-Alder Reaction Path

Organic letters

2003

593

0

A Highly Configurationally Stable [4]Heterohelicenium Cation

Angewandte Chemie. International edition in English

2003

621

729

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

631

0

A Highly Configurationally Stable [4]Heterohelicenium Cation

Angewandte Chemie

2003

575

1

An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation

PCCP. Physical chemistry chemical physics

2003

602

0

Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4

Physical review. B, Condensed matter and materials physics

2003

605

0

Density functional theory study of homologous organometallic molecules of the [RhXL2]2 (X=Cl, Br, or I); L=CO, PH3, or PF3) type

Molecular physics

2003

633

0

Density Functional Study of a Helical Organic Cation

Chimia

2003

601

0

Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons: A Theoretical Study

Journal of Physical Chemistry. B

2002

626

0

First Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic Clays

The journal of physical chemistry. B

2002

649

0

Spin-densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting subsystems

Recent advances in density functional methods : Proceedings of the DFT99 Conference

2002

593

0

Aromatic bent-core liquid crystals : an opportunity for introducing terdentate binding units into mesophases

Chemistry of materials

2002

711

0

Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory study

The journal of physical chemistry. B

2002

848

0

29Si NMR chemical shifts of silane derivatives

Chemical physics letters

2002

1,147

1,400

Analysis of paramagnetic NMR spectra of triple-helical lanthanide complexes with 2,6-dipicolinic acid revisited : a new assignment of structural changes and crystal-field effects 25 years later

Inorganic chemistry

2002

634

0

Intermolecular interaction energies from the total energy bi-functional. A case study of carbazole complexes

The Journal of chemical physics

2002

640

0

How much correlation can we expect to account for in density functional calculations ? Case studies of electrostatic properties of small molecules

Strategies and Applications in Quantum Chemistry. Vol. 14

2002

507

0

Photochemistry of the CpNiNO complex. A theoretical study using density functional theory

Inorganic chemistry

2001

545

0

Properties of CO adsorbed in ZSM5 Zeolite. Density Functional Theory Study Using the Embedding Scheme Based on Electron Density Partitioning

The Journal of chemical physics

2001

682

0

Theoretical prediction of IR spectra of guest molecules in zeolites : the stretching frequency of CO adsorbed at various cationic sites in ZSM-5

Studies in surface science and catalysis. Vol. 135. Proceedings of the 13th Int. Zeolite Conference

2001

543

0

DFT investigation of metal complexes containing a nitrosyl ligand. 1. ground state and metastable states

The journal of physical chemistry. A

2001

603

0

Development of a tight-binding treatment for zeolites

Studies in Surface Science and Catalysis. Vol. 135, Proceedings of the 13th Int. Zeolite Conference

2001

544

0

Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density Partitioning

Helvetica chimica acta

2001

514

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

634

0

DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited states

The journal of physical chemistry. A

2001

487

0

Performance of DFT for 29Si NMR chemical shifts of silanes

The journal of physical chemistry. A

2001

551

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

606

0

Coupled-cluster calculations on ferrocene and its protonated derivatives : the final word on the mechanism of protonation of ferrocene ?

The Journal of chemical physics

2000

488

0

Similar coordination - Different dimensionality: synthesis, single crystal structures and theoretical studies of {[Ca(H2O)2L4]I2}n/inf (1: L=CH3COOC2H5, n = 1; 2: L=OC4H8, n = 2)

Zeitschrift für anorganische und allgemeine Chemie

2000

576

0

SCO trimers as high-energy materials ? A density functional study

Journal of molecular modeling

2000

623

335

Progresses towards the advanced computational chemistry of increasingly complex systems

Chimia

2000

542

0

Correlating the molecular electrostatic potentials of some organic peroxides with their antimalarial activities

Journal of chemical information and computer sciences

2000

626

0

Extended Rodlike Polyaromatic Receptors with Bent Tridentate Units Complexed to Lanthanide Metal Ions

Inorganic chemistry

2000

672

0

Can octahedral t2g6 complexes substitute associatively ? The case of the isoelectronic ruthenium(II) and rhodium(III) hexaaquaions

Inorganic chemistry

2000

530

0

Reply to comment on "Theoretical study of interstellar hydroxylamine chemistry : protonation and proton transfer mediated by H+3"

Chemical physics

2000

553

0

Theoretical Study of Interstellar Hydroxylamine Chemistry: Protonation and Proton Transfer Mediated by H3+

Chemical physics

1999

637

1

A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(h6-benzene)ruthenium(II)p-toluenesulfonate using density functional theory

Journal of computational chemistry

1999

591

0

Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina

Journal of molecular structure. Theochem

1999

619

477

Structure and reactivity of [Mo3-µ3S-(µS2)3]4+ complexes : quantum chemical calculations, X-ray structural characterization and Raman spectroscopic measurements

Inorganic chemistry

1998

623

0

Teaching Computational Chemistry

Encyclopedia of computational chemistry

1998

81

117

Presentation of the Section for Chemical Research (SCR) of the New Swiss Chemical Society (NSCS)

Chimia

1998

533

0

Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes

The Journal of chemical physics

1998

647

0

Reactivity indices in density functional theory: a new evaluation of the condensed Fukui function by numerical integration

The journal of physical chemistry. A

1998

613

0

Study of the physisorption of CO on the MgO(110) surface using the approach of Kohn-Sham equations with constrained electron density

Journal of molecular structure. Theochem

1998

654

368

Theoretical study of the physisorption of CO on metal oxide surfaces using the KSCED-DFT approach

Collection of Czechoslovak Chemical Communications

1998

545

2

Density Functional Study of Protonated, Acetylated, and Mercurated Derivatives of Ferrocene: Mechanism of the Electrophilic Substitution Reaction

Organometallics

1998

701

0

A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory

The Journal of chemical physics

1998

520

0

Synthesis and reactivity of tethered η1:η6-(phosphinoarene)ruthenium dichlorides

Organometallics

1998

588

0

A dynamical density functional study of CO migration in the Reppe carbonylation

Chemical physics letters

1998

598

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

546

0

DFT calculations of the binding energy of metallocenes

Chemical physics letters

1997

630

0

A QSAR study confirming the heterogeneity of the HEPT derivatives series regarding their interaction with HIV reverse transcriptase

European journal of medicinal chemistry

1997

530

1

Comparative study of benzene··· X (X = O2, N2, CO) complexes using density functional theory : the importance of an accurate exchange-correlation energy density at high reduced density gradients

The journal of physical chemistry. A

1997

626

0

First-principles molecular dynamics investigations of the stability of zeolite offretite under various Si4+/(Al3+,H+) substitutions

Nuovo cimento della Società italiana di fisica. D Condensed matter, atomic, molecular and chemical physics, biophysics

1997

585

0

Trans- and cis- water reactivities in d6 octahedral ruthenium(II) pentaaqua complexes : experimental and density functional theory studies

Inorganic chemistry

1997

775

0

A QSAR study of the antimalarial activity of some synthetic 1,2,4-trioxanes

Journal of chemical information and computer sciences

1997

570

0

Mechanism of the vanadium oxide-catalyzed selective reduction of NO by NH3. A quantum chemical modeling

The journal of physical chemistry. A

1997

588

0

Kohn-Sham equations with constrained electron density : the effect of various kinetic energy functional parametrizations on the ground state molecular properties

International journal of quantum chemistry

1997

646

0

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

International journal of quantum chemistry

1997

609

0

Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH3 over vanadium oxide model clusters

International journal of quantum chemistry

1997

573

0

Cation siting and dynamical properties of zeolite offretite from first principles molecular dynamics

The journal of physical chemistry. B

1997

530

0

Enantioselective hydrogenation of ketopantolactone

Cuihua xuebao

1997

528

0

Edge-bridged tetrahedral geometry of five-coordinate d0 complexes, relatives of the bent [MCp2L3] family : a theoretical and structure-correlation study

Journal of the American Chemical Society

1997

603

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

648

0

Second coordination shell water exchange rate and mechanism : experiments and modeling on hexaaquachromium (III)

Journal of the American Chemical Society

1996

659

0

Excited state properties of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6 : A density functional study

The Journal of chemical physics

1996

732

0

Kohn-Sham equations with constrained electron density : an iterative evaluation of the ground-state electron density of interacting molecules

Chemical physics letters

1996

716

676

Application of a modified EHMO-ASED formalism to the determination of the structural parameters of organometallics

Journal of molecular structure. Theochem

1995

623

310

Enantioselective hydrogenation of α-ketoesters : a molecular view on the enantio-differentiation

Chiral reactions in heterogeneous catalysis

1995

575

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

530

0

A theoretical investigation of the enantioselective hydrogenation mechanism of alpha-ketoesters

Journal of molecular structure. Theochem

1995

579

232

Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3- (X=Cl,Br)

Theoretica chimica acta

1995

626

0

Teaching computational chemistry using computers

Chimia

1995

510

0

Modeling of N2 and O2 adsorption in zeolites

Journal of physical chemistry. C

1995

660

0

Density functional calculations of the structures and bond energies of Cr(CO)6 and (h6-C6H6)Cr(CO)2(CX) (X=O,S) complexes

Theoretica chimica acta

1995

503

0

Structure and Stability of Zeolite Offretite under Si4+/(Al3+, M+) Substitution (M = Na, K): A First Principles Molecular Dynamics Study

Journal of physical chemistry

1995

639

0

Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones

Journal of molecular structure. Theochem

1995

600

323

The shape of the ground and lowest two excited states of H2NO

The Journal of chemical physics

1995

647

0

Quantum chemistry and drug design

Chimia

1995

539

0

The challenge of visualizing microscopic molecular worlds in chemical education

IFIP Transactions; Vol. A-48. Proceedings of the IFIP WG3.2 Working Conference on Visualization in Scientific Computing: Uses in University Education

1994

537

1

Visualization in computational chemistry

Speedup

1994

485

0

First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite

Chemical physics letters

1994

593

0

Density functional calculations on model clusters of zeolite-ß

Journal of physical chemistry. C

1994

496

0

Enantioselective hydrogenation of α-ketoesters over Pt/alumina modified with cinchonidine : theoretical investigation of the substrate-modifier interaction

Catalysis letters

1994

575

0

Quantum chemical investigation of the structure and reactivity of indole derivatives of tricarbonylchromium(0)

Helvetica chimica acta

1994

579

2

Chemical reactivity and molecular shape interactions

New data challenges in our information age : Proceedings of 13th International CODATA Conference on New Data Challenges in our Information Age

1994

617

0

Theoretical investigation of the enantioselective hydrogenation of a-ketoesters over Pt/Alumina modified with cinchonidine

International journal of quantum chemistry

1994

547

0

Computational studies of the structures and properties of potential anti-malarial compounds based on the 1,2,4-trioxane ring structure : I. Artemisinin-like molecules

International journal of quantum chemistry

1994

537

1

Chirality and spin density : ab initio and density functional approaches

International journal of quantum chemistry

1993

550

1

Ab initio and semiempirical investigations of the complexation of methyl pyruvate by ammonia and the ammonium cation

Journal of molecular structure

1993

501

0

Combined Visualization of Contour Levels and 3D Volumes in Molecular Graphics

Communicating with Virtual Worlds

1993

105

0

Geometry optimization of organometallic compounds using a modified extended-Hückel formalism

Journal of physical chemistry. C

1993

636

0

A density functional investigation of the ground- and excited-state properties of ruthenocene

The Journal of chemical physics

1993

572

0

Computer-aided design of organometallic compounds : a semi-empirical approach of their structure and reactivity

Computers and applied chemistry

1993

486

4

Theoretical investigation of the electronic structure of the mixed-sandwich complex (h5-cyclopentadienyl)(h6-benzene)iron and its cation

Organometallics

1993

449

0

Theoretical study of oxyhemocyanin active site: a possible insight on the first step of phenol oxidation by tyrosinase

Archives of biochemistry and biophysics

1992

554

0

Molecular graphics and chemistry

EMI. Educational media international

1992

536

1

Structure-activity relationship between the 3D distribution of the electrophilicity of sugar derivatives and their cytotoxic and antiviral properties

Journal of computer-aided molecular design

1992

558

0

Conformational dependence of ß-hyperfine coupling constants in the nitroxide series

Journal of physical chemistry. C

1992

526

0

Molecular graphics investigation of the addition of nucleophiles to (η4:butadiene) M(CO)3 complexes (M=Fe,Co+)

Journal of Molecular Structure (Theochem)

1992

481

0

Experimental and theoretical investigation of asymmetric induction in the synthesis of disubstituted cyclohexadienes via chiral benzene chromium complexes

Chimia

1992

565

1

Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree-Fock calculations

Chemical physics letters

1992

507

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

606

0

Development and applications of an extended-Hückel-based reactivity index for organometallic complexes

Comments on modern chemistry. Part A, Comments on inorganic chemistry

1992

560

1

Computer modeling of the activation processes of the aromatic nucleophilic substitution mechanism

Journal de chimie physique

1992

525

0

Low-frequency vibrations of triptycene

Journal of physical chemistry. C

1992

611

0

Structural investigations and modeling of cavities in clathrates

Journal of computer-aided molecular design

1991

586

16

Recent developments in molecular graphics : visualization of chemical structures and properties

The visual computer

1991

629

0

Calculation and visualization of a reactivity index for organometallics based on the extended Hückel model

Journal of molecular structure. Theochem

1991

622

0

Base hydrolysis of acidato pentaamine complexes with inert metal centers: electronic structure of the intermediates, requirements for their formation, and the unique reactivity of the complexes of cobalt(III)

Helvetica chimica acta

1991

487

0

Comparison of the Performances of the Gaussian and Cadpac-Abinitio Program Packages on Different Computers

Chimia

1991

494

0

Modeling of organometallic reactivity using a combination of extended Hueckel and molecular graphics techniques

Studies in physical and theoretical chemistry

1990

518

0

Electronic structure of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6 lattices. Electron-paramagnetic resonance and electron-nuclear double resonance measurements and multiple scattering X α calculations

The Journal of chemical physics

1989

626

0

Theoretical and ESR/ENDOR single-crystal study of an azaallyl radical

Journal of the American Chemical Society

1988

550

0

The modeling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques

Journal of computer-aided molecular design

1988

573

0

Structure and analysis of the binding energy of the copper carbonyl ion (CuCO+) complex: an ab initio study

Journal of molecular structure. Theochem

1988

580

0

Theoretical and Single Crystal ESR Study of a (RSSH)^.- Species

Journal of Physical Chemistry

1987

126

0

Dynamic Modeling of Diels-Alder Reaction Using Computer-Graphics

Journal de chimie physique

1987

463

0

Dynamic modeling of chemical-reactions : the diels-alder cycloaddition

Journal of molecular graphics

1987

508

0

Theoretical and single-crystal ESR study of the structure and dissociation of a R₂PCl^·- radical anion

Journal of the American Chemical Society

1986

19

0

The Electronic Structures of Bis(η6-benzene)- and Bis(η6-naphthalene)chromium(0)

Canadian journal of chemistry

1985

627

0

Dynamic molecular modeling. The case of rearranging polycyclic C₈H₉ cations

Chimia

1984

510

16

Dynamic representation of quantum chemical results using computer-graphics - molecular-rearrangements, art or science

Journal of molecular structure. Theochem

1983

527

0

The eigenvalue problem in configuration interaction calculations: a computer program based on a new derivation of the algorithm of Davidson

Computers & chemistry

1980

19

0

Structure of the ⁴A_2g -> ⁴T_2g zero-phonon spectrum in MgO:Cr³⁺. Spin-orbit and vibronic couplings

Journal of physics. C. Solid state physics

1980

16

0

Jahn-Teller distortion and electronic structure of the O- center in CaF2: an MS Xα study

Chemical physics letters

1977

663

0

Nuclear quadrupole resonance and stereochemistry. V, CNDO studies

Journal of molecular structure

1976

22

0

Très forte séparation de l'état fondamental 6S5/2 du Mn2+ dans des boracites de Cl, Br et I en phase cubique

Solid state communications

1974

536

263

Etude conformationnelle dans l'approximation CNDO/BW: barrière de rotation interne de petites molécules organiques

Helvetica chimica acta

1973

57

0

L'hamiltonien de spin de Koster et Statz : cas de Fe (III) en symétrie cubique

Helvetica physica acta

1971

29

11

Evaluation théorique du facteur g pour les ions du groupe du fer dans l'état S

Helvetica physica acta

1971

25

4