HC
| Title | Published in | Access level | OA Policy | Year | Views | Downloads | |
|---|---|---|---|---|---|---|---|
| DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science | PCCP. Physical chemistry chemical physics |  | 2022 | 28 | 94 | ||
| Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies | The journal of physical chemistry. A | 2003 | 642 | 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 | 631 | 0 | |||
| Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory study | The journal of physical chemistry. B | 2002 | 848 | 0 | |||
| Photochemistry of the CpNiNO complex. A theoretical study using density functional theory | Inorganic chemistry | 2001 | 545 | 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 | |||
| 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 | |||
| 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 | |||
| 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 | ||
| 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 | |||
| 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 | |||
| 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 | 606 | 0 | |||
| A density functional especially designed for hydrogen-only systems | The Journal of chemical physics | 1997 | 478 | 0 | |||
| Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory | International journal of quantum chemistry | | 1997 | 609 | 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 | |||
| 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 | 758 | 0 | |||
| Density functional theory study of some structural and energetic properties of small lithium clusters | The Journal of chemical physics | 1996 | 604 | 0 | |||
| La théorie de la fonctionnelle de la densité : un outil pour l'étude théorique de complexes de coordination | L'Actualité chimique | | 1996 | 579 | 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 | ||
| 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 | 615 | 0 | |||
| Computation of oscillator strengths from Kohn-Sham wave functions : the example of small lithium clusters | Theoretica chimica acta | 1995 | 541 | 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 | 636 | 0 | ||
| Band structure of solids from clusters SCF potentials | International journal of quantum chemistry | | 1995 | 590 | 0 | ||
| Analysis and assignment of the optical absorption transitions in CuCl2 with Gaussian density functional calculations | Chemical physics letters | 1994 | 571 | 0 | |||
| Obtaining a gradient-corrected kinetic-energy functional from the Perdew-Wang exchange functional | Physical review. A, General physics | | 1994 | 547 | 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 | 562 | 0 | |||
| Quasi-Relativistic MS-Xα approach to the electronic structures of protactinium halide ions of [PaX8]4- type | International Journal of Quantum Chemistry | | 1992 | 258 | 0 | ||
| 20 years of the MS-Xα method | New journal of chemistry | 1992 | 497 | 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 | 607 | 0 |
