| DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science | PCCP. Physical chemistry chemical physics |  | | 2022 | 104 | 2,956 |
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| Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies | The journal of physical chemistry. A | | | 2003 | 771 | 0 |
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| 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 | 720 | 0 |
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| Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory study | The journal of physical chemistry. B | | | 2002 | 950 | 0 |
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| Photochemistry of the CpNiNO complex. A theoretical study using density functional theory | Inorganic chemistry | | | 2001 | 609 | 0 |
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| DFT investigation of metal complexes containing a nitrosyl ligand. 1. ground state and metastable states | The journal of physical chemistry. A | | | 2001 | 694 | 0 |
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| Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism | The journal of physical chemistry. A | | | 2001 | 696 | 0 |
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| DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited states | The journal of physical chemistry. A | | | 2001 | 552 | 0 |
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| 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 | 670 | 0 |
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| Reply to comment on "Theoretical study of interstellar hydroxylamine chemistry : protonation and proton transfer mediated by H+3" | Chemical physics | | | 2000 | 609 | 0 |
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| Theoretical Study of Interstellar Hydroxylamine Chemistry: Protonation and Proton Transfer Mediated by H3+ | Chemical physics |  | | 1999 | 784 | 1 |
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| Reactivity indices in density functional theory: a new evaluation of the condensed Fukui function by numerical integration | The journal of physical chemistry. A | | | 1998 | 708 | 0 |
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| 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 | 623 | 0 |
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| 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 | 679 | 0 |
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| A density functional especially designed for hydrogen-only systems | The Journal of chemical physics | | | 1997 | 539 | 0 |
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| Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory | International journal of quantum chemistry | | | 1997 | 681 | 0 |
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| 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 | 741 | 0 |
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| 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 | 891 | 0 |
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| Density functional theory study of some structural and energetic properties of small lithium clusters | The Journal of chemical physics | | | 1996 | 671 | 0 |
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| La théorie de la fonctionnelle de la densité : un outil pour l'étude théorique de complexes de coordination | L'Actualité chimique | | | 1996 | 657 | 2 |
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| 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 | 605 | 0 |
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| 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 | 701 | 0 |
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| Computation of oscillator strengths from Kohn-Sham wave functions : the example of small lithium clusters | Theoretica chimica acta | | | 1995 | 612 | 0 |
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| 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 | 719 | 0 |
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| Band structure of solids from clusters SCF potentials | International journal of quantum chemistry | | | 1995 | 661 | 0 |
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| Analysis and assignment of the optical absorption transitions in CuCl2 with Gaussian density functional calculations | Chemical physics letters | | | 1994 | 631 | 0 |
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| Obtaining a gradient-corrected kinetic-energy functional from the Perdew-Wang exchange functional | Physical review. A, General physics | | | 1994 | 593 | 0 |
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| 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 | 602 | 0 |
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| Quasi-Relativistic MS-Xα approach to the electronic structures of protactinium halide ions of [PaX8]4- type | International Journal of Quantum Chemistry | | | 1992 | 301 | 0 |
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| 20 years of the MS-Xα method | New journal of chemistry | | | 1992 | 551 | 0 |
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| 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 | 678 | 0 |
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