LG
Publications
125
Views
88,073
Downloads
61,069
Supervised works
4
Items per page
1 - 125 of 125
Title Published in Access level OA Policy Year Views Downloads
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials sciencePCCP. Physical chemistry chemical physics
accessLevelPublic
2022 72 255
SplitGAS Method for Strong Correlation and the Challenging Case of Cr2Journal of chemical theory and computation
accessLevelRestricted
2013 629 0
Unravelling the Hydration Structure of ThX4 (X = Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-ray Absorption SpectroscopyThe journal of physical chemistry. B
accessLevelRestricted
2012 736 0
Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine LigandsInorganic chemistry
accessLevelRestricted
2012 732 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 MethodsChemistry
accessLevelRestricted
2012 836 0
The generalized active space concept in multiconfigurational self-consistent field methodsThe Journal of chemical physics
accessLevelRestricted
2011 674 1
Strong correlation treated via effective hamiltonians and perturbation theoryThe Journal of chemical physics
accessLevelRestricted
2011 636 0
Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark StudyJournal of chemical theory and computation
accessLevelRestricted
2011 624 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 statesJournal of physical organic chemistry
accessLevelRestricted
2010 630 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
accessLevelRestricted
2010 689 0
On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium CompoundsInorganic chemistry
accessLevelRestricted
2010 754 0
Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation StudyThe journal of physical chemistry. B
accessLevelRestricted
2010 686 0
Structural, Spectroscopic, and Multiconfigurational Quantum Chemical Investigations of the Electron-Rich Metal−Metal Triple-Bonded Tc2X4(PMe3)4 (X = Cl, Br) ComplexesInorganic chemistry
accessLevelRestricted
2010 692 0
First emission studies of Tc2X82- systems (X = Cl, Br)Dalton transactions
accessLevelRestricted
2010 670 0
The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst RevisitedAngewandte Chemie
accessLevelRestricted
2010 771 0
Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus ExperimentThe journal of physical chemistry. A
accessLevelRestricted
2010 1,492 0
DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is InadequateJournal of the American Chemical Society
accessLevelRestricted
2010 701 0
Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanesOrganometallics
accessLevelPublic
2009 656 428
Systematic truncation of the virtual space in multiconfigurational perturbation theoryThe Journal of chemical physics
accessLevelPublic
2009 738 473
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 646 0
The Ru−Hbpp water oxidation catalystJournal of the American Chemical Society
accessLevelRestricted
2009 594 3
Generating CuII-Oxyl/CuIII-Oxo Species from CuI- α-Ketocarboxylate Complexes and O2: In silico studies on ligand effects and C-H-activation reactivityChemistry
accessLevelPublic
2009 717 392
Amidinato- and guanidinato-cobalt(I) complexes: characterization of exceptionally short Co-Co interactionsAngewandte Chemie
accessLevelPublic
2009 775 1,172
Physical chemistry at the University of GenevaChimia
accessLevelPublic
2009 911 696
Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanesOrganometallics
accessLevelRestricted
2009 656 0
Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiencyThe Journal of chemical physics
accessLevelPublic
2009 633 606
Understanding, controlling and programming cooperativity in self-assembled polynuclear complexes in solutionChemistry
accessLevelRestricted
2009 718 0
The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bandsInternational journal of quantum chemistry
accessLevelPublic
2009 674 520
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
accessLevelPublic
2009 664 655
Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbonsPCCP. Physical chemistry chemical physics
accessLevelPublic
2009 677 500
Analysing the chromium-chromium multiple bond using multiconfigurational quantum chemistryChemical physics letters
accessLevelPublic
2009 949 719
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-KetocarboxylateJournal of chemical theory and computation
accessLevelPublic
2009 595 428
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
accessLevelPublic
2009 654 434
Helicate Extension as a Route to Molecular WiresChemistry
accessLevelPublic
2008 651 507
Bond Length and Bond Order in One of the Shortest Cr-Cr BondsInorganic chemistry
accessLevelPublic
2008 736 426
Is Fullerene C₆₀ large enough to host a multiply bonded dimetal ?Journal of the American Chemical Society
accessLevelPublic
2008 699 673
A theoretical study of the gas-phase chemiionization reactions La + O and La + O2The journal of physical chemistry. A
accessLevelPublic
2008 690 356
A dichromium(II) bis([eta]⁸-pentalene) double-sandwich complex with a spin equilibrium : synthetic, structural, magnetic and theoretical studiesOrganometallics
accessLevelPublic
2008 747 641
Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexesThe journal of physical chemistry. A
accessLevelPublic
2008 712 516
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 bondingJournal of the American Chemical Society
accessLevelPublic
2008 574 251
A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2PCCP. Physical chemistry chemical physics
accessLevelPublic
2008 567 406
The restricted active space followed by second-order perturbation theory method : theory and application to the study of CuO₂ and Cu₂O₂ systemsThe Journal of chemical physics
accessLevelPublic
2008 658 1,746
Infrared spectra of ThH₂, ThH₄ and the hydride bridging ThH₄(H₂)x (x = 1-4) complexes in solid neon and hydrogenThe journal of physical chemistry. A
accessLevelPublic
2008 1,142 371
A theoretical study of AmO[n] and CmO[n] (n = 1, 2)PCCP. Physical chemistry chemical physics
accessLevelPublic
2008 666 348
Infrared spectra of the WH₄(H₂)₄ complex in solid hydrogenJournal of the American Chemical Society
accessLevelPublic
2008 971 864
Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimerThe Journal of chemical physics
accessLevelPublic
2008 582 475
Theoretical prediction of linear free energy relationships using proton nucleomersJournal of physical organic chemistry
accessLevelPublic
2008 623 438
Pocket and Antipocket conformations for the CH4@C84 endohedral fullereneInternational journal of quantum chemistry
accessLevelPublic
2007 634 406
Quantum Chemical Characterization of Low-energy States of Calicene in the Gas Phase and SolutionJournal of organic chemistry
accessLevelPublic
2007 699 587
Ab initio DFT study of the Z-E isomerization pathways of N-benzylideneanilineTheoretical Chemistry accounts
accessLevelPublic
2007 627 445
Transition metal and actinide containing systems studied with multiconfigurational quantum chemical methodsReviews in Computational Chemistry, vol. 25
2007 531 0
Reaching the maximum multiplicity of the covalent chemical bondAngewandte Chemie. International edition in English
accessLevelPublic
2007 640 1,477
A quantum chemical and molecular dynamics study of the coordination of Cm(III) in waterJournal of the American Chemical Society
accessLevelPublic
2007 640 605
Multiconfigurational quantum chemical methods for molecular systems containing actinidesChemical Society reviews
accessLevelPublic
2007 623 632
Self-sorting chiral subcomponent rearrangement during crystallizationJournal of the American Chemical Society
accessLevelPublic
2007 638 844
Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) ComplexesThe journal of physical chemistry. A
accessLevelPublic
2007 608 535
A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH4(H2)6The journal of physical chemistry. A
accessLevelPublic
2007 904 611
Copper(I)-α-Ketocarboxylate Complexes: Characterization and O2 Reactions That Yield Copper-Oxygen Intermediates Capable of Hydroxylating AreneJournal of the American Chemical Society
accessLevelPublic
2007 665 517
Quantum Chemistry Predicts Multiply Bonded Diuranium Compounds to Be StableInorganic chemistry
accessLevelPublic
2006 692 951
Prediction of new inorganic molecules with quantum chemical methodsTheoretical Chemistry accounts
accessLevelPublic
2006 687 557
Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule AnaloguesThe journal of physical chemistry. A
accessLevelPublic
2006 681 771
A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear GeometryAngewandte Chemie. International edition in English
accessLevelPublic
2006 1,085 2,006
The Characterisation of Molecular Alkali-Metal AzidesChemistry
accessLevelPublic
2006 680 464
Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual FluorescenceThe journal of physical chemistry. A
accessLevelPublic
2006 648 448
Quantum Chemical Characterization of the Bonding of N-Heterocyclic Carbenes to Cp2MI Compounds [M = Ce(III), U(III)]Inorganic chemistry
accessLevelPublic
2006 596 609
Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable 1Ag Ground StateAngewandte Chemie. International edition in English
accessLevelPublic
2006 651 484
Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 ModelsThe journal of physical chemistry. A
accessLevelPublic
2006 617 560
Exploring the Actinide-Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2Journal of the American Chemical Society
accessLevelPublic
2006 662 593
The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation StudyJournal of the American Chemical Society
accessLevelPublic
2005 656 717
The Electronic Spectrum of the UO2 MoleculeJournal of the American Chemical Society
accessLevelPublic
2005 654 420
The electronic spectra of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: a theoretical studyJournal of physical organic chemistry
accessLevelPublic
2005 659 365
Metal-Polyhydride Molecules Are Compact Inside a Fullerene CageJournal of chemical theory and computation
accessLevelPublic
2005 677 1,497
How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase modelJBIC. Journal of biological inorganic chemistry
accessLevelPublic
2005 636 395
A very short uranium-uranium bond: The predicted metastable U22+PCCP. Physical chemistry chemical physics
accessLevelPublic
2005 679 489
Quantum chemical calculations show that the uranium molecule U2 has a quintuple bondNature
accessLevelPublic
2005 4,957 1,648
A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atomsThe Journal of chemical physics
accessLevelPublic
2005 649 341
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 EnergyInorganic chemistry
accessLevelPublic
2005 670 521
The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical studyThe Journal of chemical physics
accessLevelPublic
2004 609 326
How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH12 SpeciesJournal of the American Chemical Society
accessLevelPublic
2004 651 516
An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)+PCCP. Physical chemistry chemical physics
accessLevelPublic
2004 655 435
Study of the MAu6 (M=Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for goldPCCP. Physical chemistry chemical physics
accessLevelPublic
2004 621 424
On the Mechanism of the cis-trans Isomerization in the Lowest Electronic States of Azobenzene: S0, S1, and T1Journal of the American Chemical Society
accessLevelPublic
2004 763 1,613
Theoretical Search for Very Short Metal-Actinide Bonds: NUIr and Isoelectronic SystemsAngewandte Chemie. International edition in English
accessLevelPublic
2004 619 493
Local properties of quantum chemical systems: The LoProp approachThe Journal of chemical physics
accessLevelPublic
2004 625 801
A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis-trans photoisomerizationTheoretical Chemistry accounts
accessLevelPublic
2004 666 585
The Electronic Spectrum of Re2Cl82-: A Theoretical StudyInorganic chemistry
accessLevelPublic
2003 678 1,355
The ground state and electronic spectrum of CUO: a mysteryFaraday discussions
accessLevelPublic
2003 606 435
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
accessLevelPublic
2003 649 497
Predicted Group 4 Tetra-azides M(N3)4 (M = Ti-Hf, Th): The First Examples of Linear M-NNN CoordinationInorganic chemistry
accessLevelPublic
2003 659 492
Cesium and barium as honorary d elements: CsN7Ba as an exampleTheoretical Chemistry accounts
accessLevelPublic
2003 694 421
Heavy element quantum chemistry - the multiconfigurational approachFundamental World of Quantum Chemistry
2003 512 0
On the reaction of a uranium atom with a nitrogen molecule: a theoretical attemptFaraday discussions
accessLevelPublic
2003 637 1,041
Theoretical Study of the Lowest 1BU States of trans-StilbeneThe journal of physical chemistry. A
accessLevelPublic
2002 498 424
Coordination of the Neptunyl Ion with Carbonate Ions and Water: A Theoretical StudyInorganic chemistry
accessLevelPublic
2002 608 697
η5-N5- -Metal-η7-N73-: A New Class of CompoundsThe journal of physical chemistry. A
accessLevelPublic
2002 613 412
New Group 2 Chemistry: A Multiple Barium-Nitrogen Bond in the CsNBa MoleculeJournal of the American Chemical Society
accessLevelPublic
2002 669 446
A theoretical study of the 21Ag -> 11Ag two-photon transition and its vibronic band in trans-stilbeneMolecular physics
accessLevelPublic
2002 559 315
Torsional potential energy surfaces and vibrational levels in trans StilbeneJournal of molecular structure
accessLevelPublic
2002 608 362
Molecular integrals by numerical quadrature. I. Radial integrationTheoretical Chemistry accounts
accessLevelPublic
2001 661 945
A theoretical study of the nitrogen clusters formed from the ions N3-, N5+, and N5-The Journal of chemical physics
accessLevelPublic
2001 771 515
A Theoretical Study of the Structure of TricarbonatodioxouranateInorganic chemistry
accessLevelPublic
2001 636 373
On the Electronic Structure of the UO2 MoleculeThe journal of physical chemistry. A
accessLevelPublic
2001 651 418
Scandium Cycloheptanitride, ScN7: A Predicted High-Energy Molecule Containing an [η7-N7]3- LigandJournal of the American Chemical Society
accessLevelPublic
2001 613 445
Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applicationsChemical physics letters
accessLevelPublic
2001 667 534
A theoretical study of plutonium diketone complexes for solvent extractionChemical physics
accessLevelPublic
2000 639 350
MAGIC: a program for the study of molecular systems which contain actinidesInternational Reviews in Physical Chemistry
2000 559 0
On the resolution of identity Coulomb energy approximation in density functional theoryJournal of molecular structure. Theochem
accessLevelPublic
2000 660 466
On the dissociation of N6 into 3 N2 moleculesChemical physics letters
accessLevelPublic
2000 619 1,047
A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solutionMolecular physics
accessLevelPublic
2000 631 378
Dissociation reaction of N8 azapentalene to 4N2: A theoretical studyInternational journal of quantum chemistry
accessLevelPublic
2000 594 545
Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional studyChemical physics letters
accessLevelPublic
2000 698 389
A density functional study of thorium tetrahalidesPCCP. Physical chemistry chemical physics
accessLevelPublic
2000 631 1,282
Hydration of UO22+ and PuO22+The journal of physical chemistry. A
accessLevelPublic
1999 659 465
An efficient method for calculating effective core potential integrals which involve projection operatorsChemical physics letters
accessLevelPublic
1998 621 424
A theoretical study of ten N8 isomersJournal of molecular structure. Theochem
accessLevelPublic
1998 669 530
A two-centre implementation of the Douglas-Kroll transformation in relativistic calculationsChemical physics letters
accessLevelPublic
1998 638 456
A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer SpeciesJournal of the American Chemical Society
accessLevelPublic
1998 634 1,669
A theoretical study of the N8 cubane to N8 pentalene isomerization reactionTheoretical Chemistry accounts
accessLevelPublic
1998 683 902
A full configuration interaction study of the low-lying states of the BH moleculeMolecular physics
accessLevelPublic
1997 648 455
Direct-list algorithm for configuration interaction calculationsJournal of computational chemistry
accessLevelPublic
1997 697 596
A Complete Active-Space Self-Consistent-Field Study on Cubic N8Nuovo cimento della Società italiana di fisica. D Condensed matter, atomic, molecular and chemical physics, biophysics
1996 675 0
Complete Active Space Configuration Interaction calculations with optimized orbitals: application to Li2International journal of quantum chemistry
1995 611 0
Full configuration interaction calculations on Be2Chemical physics
1994 566 0
Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenesInternational journal of quantum chemistry
1994 477 0
Microwave Spectra of Benzotriazole and PyrimidinotriazoleJournal of molecular spectroscopy
1993 522 0
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack