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| 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 | 33 | 134 | ||
| SplitGAS Method for Strong Correlation and the Challenging Case of Cr2 | Journal of chemical theory and computation |  | 2013 | 607 | 0 | ||
| Unravelling the Hydration Structure of ThX4 (X = Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy | The journal of physical chemistry. B | | 2012 | 722 | 0 | ||
| Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine Ligands | Inorganic chemistry | | 2012 | 710 | 0 | ||
| Assessing Metal-Metal Multiple Bonds in Cr-Cr, Mo-Mo, and W-W Compounds and a Hypothetical U-U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods | Chemistry | | 2012 | 815 | 0 | ||
| The generalized active space concept in multiconfigurational self-consistent field methods | The Journal of chemical physics | | 2011 | 650 | 1 | ||
| Strong correlation treated via effective hamiltonians and perturbation theory | The Journal of chemical physics | | 2011 | 619 | 0 | ||
| Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study | Journal of chemical theory and computation | | 2011 | 613 | 0 | ||
| Computational study of the cooperative effects of nitrogen and silicon atoms on the singlet-triplet energy spacing in 1,3-diradicals and the reactivity of their singlet states | Journal of physical organic chemistry | | 2010 | 587 | 0 | ||
| Synthesis and properties of a fifteen-coordinate complex: the Thorium Aminodiboranate [Th(H 3 BNMe 2 BH 3 ) 4 ] | Angewandte Chemie. International edition in English | | 2010 | 657 | 0 | ||
| On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium Compounds | Inorganic chemistry | | 2010 | 734 | 0 | ||
| Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study | The journal of physical chemistry. B | | 2010 | 655 | 0 | ||
| Structural, Spectroscopic, and Multiconfigurational Quantum Chemical Investigations of the Electron-Rich Metal−Metal Triple-Bonded Tc2X4(PMe3)4 (X = Cl, Br) Complexes | Inorganic chemistry | | 2010 | 664 | 0 | ||
| First emission studies of Tc2X82- systems (X = Cl, Br) | Dalton transactions | | 2010 | 654 | 0 | ||
| The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited | Angewandte Chemie | | 2010 | 748 | 0 | ||
| Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment | The journal of physical chemistry. A | | 2010 | 1,478 | 0 | ||
| DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is Inadequate | Journal of the American Chemical Society | | 2010 | 670 | 0 | ||
| Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanes | Organometallics | | 2009 | 638 | 419 | ||
| Systematic truncation of the virtual space in multiconfigurational perturbation theory | The Journal of chemical physics | | 2009 | 709 | 453 | ||
| Crystal Structure of Octabromoditechnetate(III) and a Multiconfigurational Quantum Chemical Study of the δ-> δ* Transition in Quadruply Bonded [M2X8]2- Dimers (M = Tc, Re; X = Cl, Br) | Dalton transactions | 2009 | 632 | 0 | |||
| The Ru−Hbpp water oxidation catalyst | Journal of the American Chemical Society | | 2009 | 573 | 3 | ||
| Generating CuII-Oxyl/CuIII-Oxo Species from CuI- α-Ketocarboxylate Complexes and O2: In silico studies on ligand effects and C-H-activation reactivity | Chemistry | | 2009 | 692 | 377 | ||
| Amidinato- and guanidinato-cobalt(I) complexes: characterization of exceptionally short Co-Co interactions | Angewandte Chemie | | 2009 | 756 | 1,107 | ||
| Physical chemistry at the University of Geneva | Chimia | | 2009 | 887 | 670 | ||
| Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanes | Organometallics | | 2009 | 644 | 0 | ||
| Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency | The Journal of chemical physics | | 2009 | 608 | 584 | ||
| Understanding, controlling and programming cooperativity in self-assembled polynuclear complexes in solution | Chemistry | | 2009 | 694 | 0 | ||
| The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands | International journal of quantum chemistry | | 2009 | 641 | 494 | ||
| Binding motifs for lanthanide-hydrides: a combined experimental and theoretical study of the MHx(H2)y species (M= La-Gd; x=2-4; y=0-6) | The journal of physical chemistry. A | | 2009 | 641 | 639 | ||
| Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons | PCCP. Physical chemistry chemical physics | | 2009 | 656 | 492 | ||
| Analysing the chromium-chromium multiple bond using multiconfigurational quantum chemistry | Chemical physics letters | | 2009 | 897 | 681 | ||
| What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate | Journal of chemical theory and computation | | 2009 | 577 | 413 | ||
| Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MHx(H2)y (M = Tb−Lu, x = 1−4, y = 0−3) | The journal of physical chemistry. A | | 2009 | 640 | 416 | ||
| Helicate Extension as a Route to Molecular Wires | Chemistry | | 2008 | 627 | 493 | ||
| Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds | Inorganic chemistry | | 2008 | 706 | 407 | ||
| Is Fullerene C₆₀ large enough to host a multiply bonded dimetal ? | Journal of the American Chemical Society | | 2008 | 684 | 650 | ||
| A theoretical study of the gas-phase chemiionization reactions La + O and La + O2 | The journal of physical chemistry. A | | 2008 | 673 | 340 | ||
| A dichromium(II) bis([eta]⁸-pentalene) double-sandwich complex with a spin equilibrium : synthetic, structural, magnetic and theoretical studies | Organometallics | | 2008 | 717 | 628 | ||
| Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes | The journal of physical chemistry. A | | 2008 | 681 | 495 | ||
| Large differences in secondary metal-arene interactions in the transition-metal dimmers ArMMAr (Ar = terphenyl ; M = Cr, Fe or Co) : implications for Cr-Cr quintuple bonding | Journal of the American Chemical Society | | 2008 | 549 | 242 | ||
| A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2 | PCCP. Physical chemistry chemical physics | | 2008 | 540 | 394 | ||
| The restricted active space followed by second-order perturbation theory method : theory and application to the study of CuO₂ and Cu₂O₂ systems | The Journal of chemical physics | | 2008 | 632 | 1,700 | ||
| Infrared spectra of ThH₂, ThH₄ and the hydride bridging ThH₄(H₂)x (x = 1-4) complexes in solid neon and hydrogen | The journal of physical chemistry. A | | 2008 | 1,054 | 349 | ||
| A theoretical study of AmO[n] and CmO[n] (n = 1, 2) | PCCP. Physical chemistry chemical physics | | 2008 | 648 | 317 | ||
| Infrared spectra of the WH₄(H₂)₄ complex in solid hydrogen | Journal of the American Chemical Society | | 2008 | 902 | 850 | ||
| Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer | The Journal of chemical physics | | 2008 | 561 | 458 | ||
| Theoretical prediction of linear free energy relationships using proton nucleomers | Journal of physical organic chemistry | | 2008 | 607 | 424 | ||
| Pocket and Antipocket conformations for the CH4@C84 endohedral fullerene | International journal of quantum chemistry | | 2007 | 613 | 396 | ||
| Quantum Chemical Characterization of Low-energy States of Calicene in the Gas Phase and Solution | Journal of organic chemistry | | 2007 | 670 | 571 | ||
| Ab initio DFT study of the Z-E isomerization pathways of N-benzylideneaniline | Theoretical Chemistry accounts | | 2007 | 594 | 387 | ||
| Transition metal and actinide containing systems studied with multiconfigurational quantum chemical methods | Reviews in Computational Chemistry, vol. 25 | 2007 | 512 | 0 | |||
| Reaching the maximum multiplicity of the covalent chemical bond | Angewandte Chemie. International edition in English | | 2007 | 618 | 1,401 | ||
| A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water | Journal of the American Chemical Society | | 2007 | 619 | 588 | ||
| Multiconfigurational quantum chemical methods for molecular systems containing actinides | Chemical Society reviews | | 2007 | 602 | 584 | ||
| Self-sorting chiral subcomponent rearrangement during crystallization | Journal of the American Chemical Society | | 2007 | 614 | 832 | ||
| Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) Complexes | The journal of physical chemistry. A | | 2007 | 579 | 517 | ||
| A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH4(H2)6 | The journal of physical chemistry. A | | 2007 | 846 | 586 | ||
| Copper(I)-α-Ketocarboxylate Complexes: Characterization and O2 Reactions That Yield Copper-Oxygen Intermediates Capable of Hydroxylating Arene | Journal of the American Chemical Society | | 2007 | 636 | 466 | ||
| Quantum Chemistry Predicts Multiply Bonded Diuranium Compounds to Be Stable | Inorganic chemistry | | 2006 | 624 | 932 | ||
| Prediction of new inorganic molecules with quantum chemical methods | Theoretical Chemistry accounts | | 2006 | 661 | 543 | ||
| Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues | The journal of physical chemistry. A | | 2006 | 663 | 744 | ||
| A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry | Angewandte Chemie. International edition in English | | 2006 | 1,000 | 1,991 | ||
| The Characterisation of Molecular Alkali-Metal Azides | Chemistry | | 2006 | 656 | 448 | ||
| Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence | The journal of physical chemistry. A | | 2006 | 616 | 422 | ||
| Quantum Chemical Characterization of the Bonding of N-Heterocyclic Carbenes to Cp2MI Compounds [M = Ce(III), U(III)] | Inorganic chemistry | | 2006 | 573 | 556 | ||
| Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable 1Ag Ground State | Angewandte Chemie. International edition in English | | 2006 | 629 | 475 | ||
| Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models | The journal of physical chemistry. A | | 2006 | 595 | 548 | ||
| Exploring the Actinide-Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2 | Journal of the American Chemical Society | | 2006 | 643 | 551 | ||
| The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study | Journal of the American Chemical Society | | 2005 | 630 | 696 | ||
| The Electronic Spectrum of the UO2 Molecule | Journal of the American Chemical Society | | 2005 | 623 | 408 | ||
| The electronic spectra of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: a theoretical study | Journal of physical organic chemistry | | 2005 | 632 | 337 | ||
| Metal-Polyhydride Molecules Are Compact Inside a Fullerene Cage | Journal of chemical theory and computation | | 2005 | 650 | 1,484 | ||
| How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model | JBIC. Journal of biological inorganic chemistry | | 2005 | 615 | 387 | ||
| A very short uranium-uranium bond: The predicted metastable U22+ | PCCP. Physical chemistry chemical physics | | 2005 | 658 | 468 | ||
| Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond | Nature | | 2005 | 4,441 | 1,607 | ||
| A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms | The Journal of chemical physics | | 2005 | 619 | 334 | ||
| Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), W(II), and Re(III): Revisiting the Correlation between the M-M Bond Length and the δ → δ* Transition Energy | Inorganic chemistry | | 2005 | 640 | 487 | ||
| The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study | The Journal of chemical physics | | 2004 | 594 | 313 | ||
| How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH12 Species | Journal of the American Chemical Society | | 2004 | 625 | 504 | ||
| An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)+ | PCCP. Physical chemistry chemical physics | | 2004 | 632 | 422 | ||
| Study of the MAu6 (M=Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold | PCCP. Physical chemistry chemical physics | | 2004 | 597 | 413 | ||
| On the Mechanism of the cis-trans Isomerization in the Lowest Electronic States of Azobenzene: S0, S1, and T1 | Journal of the American Chemical Society | | 2004 | 725 | 1,483 | ||
| Theoretical Search for Very Short Metal-Actinide Bonds: NUIr and Isoelectronic Systems | Angewandte Chemie. International edition in English | | 2004 | 596 | 478 | ||
| Local properties of quantum chemical systems: The LoProp approach | The Journal of chemical physics | | 2004 | 605 | 749 | ||
| A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis-trans photoisomerization | Theoretical Chemistry accounts | | 2004 | 632 | 549 | ||
| The Electronic Spectrum of Re2Cl82-: A Theoretical Study | Inorganic chemistry | | 2003 | 632 | 1,332 | ||
| The ground state and electronic spectrum of CUO: a mystery | Faraday discussions | | 2003 | 580 | 422 | ||
| When Does Gold Behave as a Halogen? Predicted Uranium Tetraauride and Other MAu4 Tetrahedral Species, (M = Ti, Zr, Hf, Th) | Journal of the American Chemical Society | | 2003 | 629 | 488 | ||
| Predicted Group 4 Tetra-azides M(N3)4 (M = Ti-Hf, Th): The First Examples of Linear M-NNN Coordination | Inorganic chemistry | | 2003 | 627 | 471 | ||
| Cesium and barium as honorary d elements: CsN7Ba as an example | Theoretical Chemistry accounts | | 2003 | 664 | 405 | ||
| Heavy element quantum chemistry - the multiconfigurational approach | Fundamental World of Quantum Chemistry | 2003 | 492 | 0 | |||
| On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt | Faraday discussions | | 2003 | 619 | 1,033 | ||
| Theoretical Study of the Lowest 1BU States of trans-Stilbene | The journal of physical chemistry. A | | 2002 | 477 | 389 | ||
| Coordination of the Neptunyl Ion with Carbonate Ions and Water: A Theoretical Study | Inorganic chemistry | | 2002 | 578 | 691 | ||
| η5-N5- -Metal-η7-N73-: A New Class of Compounds | The journal of physical chemistry. A | | 2002 | 587 | 397 | ||
| New Group 2 Chemistry: A Multiple Barium-Nitrogen Bond in the CsNBa Molecule | Journal of the American Chemical Society | | 2002 | 641 | 405 | ||
| A theoretical study of the 21Ag -> 11Ag two-photon transition and its vibronic band in trans-stilbene | Molecular physics | | 2002 | 538 | 284 | ||
| Torsional potential energy surfaces and vibrational levels in trans Stilbene | Journal of molecular structure | | 2002 | 593 | 351 | ||
| Molecular integrals by numerical quadrature. I. Radial integration | Theoretical Chemistry accounts | | 2001 | 633 | 905 | ||
| A theoretical study of the nitrogen clusters formed from the ions N3-, N5+, and N5- | The Journal of chemical physics | | 2001 | 746 | 455 | ||
| A Theoretical Study of the Structure of Tricarbonatodioxouranate | Inorganic chemistry | | 2001 | 615 | 358 | ||
| On the Electronic Structure of the UO2 Molecule | The journal of physical chemistry. A | | 2001 | 625 | 409 | ||
| Scandium Cycloheptanitride, ScN7: A Predicted High-Energy Molecule Containing an [η7-N7]3- Ligand | Journal of the American Chemical Society | | 2001 | 588 | 432 | ||
| Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applications | Chemical physics letters | | 2001 | 643 | 522 | ||
| A theoretical study of plutonium diketone complexes for solvent extraction | Chemical physics | | 2000 | 611 | 324 | ||
| MAGIC: a program for the study of molecular systems which contain actinides | International Reviews in Physical Chemistry | 2000 | 534 | 0 | |||
| On the resolution of identity Coulomb energy approximation in density functional theory | Journal of molecular structure. Theochem | | 2000 | 608 | 446 | ||
| On the dissociation of N6 into 3 N2 molecules | Chemical physics letters | | 2000 | 603 | 1,034 | ||
| A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution | Molecular physics | | 2000 | 587 | 360 | ||
| Dissociation reaction of N8 azapentalene to 4N2: A theoretical study | International journal of quantum chemistry | | 2000 | 567 | 525 | ||
| Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study | Chemical physics letters | | 2000 | 670 | 371 | ||
| A density functional study of thorium tetrahalides | PCCP. Physical chemistry chemical physics | | 2000 | 604 | 1,272 | ||
| Hydration of UO22+ and PuO22+ | The journal of physical chemistry. A | | 1999 | 638 | 438 | ||
| An efficient method for calculating effective core potential integrals which involve projection operators | Chemical physics letters | | 1998 | 588 | 411 | ||
| A theoretical study of ten N8 isomers | Journal of molecular structure. Theochem | | 1998 | 634 | 503 | ||
| A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations | Chemical physics letters | | 1998 | 619 | 445 | ||
| A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer Species | Journal of the American Chemical Society | | 1998 | 618 | 1,630 | ||
| A theoretical study of the N8 cubane to N8 pentalene isomerization reaction | Theoretical Chemistry accounts | | 1998 | 653 | 879 | ||
| A full configuration interaction study of the low-lying states of the BH molecule | Molecular physics | | 1997 | 629 | 445 | ||
| Direct-list algorithm for configuration interaction calculations | Journal of computational chemistry | | 1997 | 660 | 584 | ||
| A Complete Active-Space Self-Consistent-Field Study on Cubic N8 | Nuovo cimento della Società italiana di fisica. D Condensed matter, atomic, molecular and chemical physics, biophysics | 1996 | 654 | 0 | |||
| Complete Active Space Configuration Interaction calculations with optimized orbitals: application to Li2 | International journal of quantum chemistry | 1995 | 584 | 0 | |||
| Full configuration interaction calculations on Be2 | Chemical physics | 1994 | 554 | 0 | |||
| Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenes | International journal of quantum chemistry | 1994 | 464 | 0 | |||
| Microwave Spectra of Benzotriazole and Pyrimidinotriazole | Journal of molecular spectroscopy | 1993 | 505 | 0 |
