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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 sciencePCCP. Physical chemistry chemical physics
accessLevelPublic
2022 75 287
SplitGAS Method for Strong Correlation and the Challenging Case of Cr2Journal of chemical theory and computation
accessLevelRestricted
2013 630 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 745 0
Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine LigandsInorganic chemistry
accessLevelRestricted
2012 738 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 840 0
The generalized active space concept in multiconfigurational self-consistent field methodsThe Journal of chemical physics
accessLevelRestricted
2011 676 1
Strong correlation treated via effective hamiltonians and perturbation theoryThe Journal of chemical physics
accessLevelRestricted
2011 641 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 628 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 631 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 692 0
On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium CompoundsInorganic chemistry
accessLevelRestricted
2010 760 0
Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation StudyThe journal of physical chemistry. B
accessLevelRestricted
2010 696 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 696 0
First emission studies of Tc2X82- systems (X = Cl, Br)Dalton transactions
accessLevelRestricted
2010 674 0
The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst RevisitedAngewandte Chemie
accessLevelRestricted
2010 779 0
Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus ExperimentThe journal of physical chemistry. A
accessLevelRestricted
2010 1,498 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 705 0
Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanesOrganometallics
accessLevelPublic
2009 660 432
Systematic truncation of the virtual space in multiconfigurational perturbation theoryThe Journal of chemical physics
accessLevelPublic
2009 741 476
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 649 0
The Ru−Hbpp water oxidation catalystJournal of the American Chemical Society
accessLevelRestricted
2009 595 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 724 393
Amidinato- and guanidinato-cobalt(I) complexes: characterization of exceptionally short Co-Co interactionsAngewandte Chemie
accessLevelPublic
2009 778 1,187
Physical chemistry at the University of GenevaChimia
accessLevelPublic
2009 917 707
Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanesOrganometallics
accessLevelRestricted
2009 667 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 636 616
Understanding, controlling and programming cooperativity in self-assembled polynuclear complexes in solutionChemistry
accessLevelRestricted
2009 722 0
The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bandsInternational journal of quantum chemistry
accessLevelPublic
2009 678 531
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 671 658
Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbonsPCCP. Physical chemistry chemical physics
accessLevelPublic
2009 684 500
Analysing the chromium-chromium multiple bond using multiconfigurational quantum chemistryChemical physics letters
accessLevelPublic
2009 957 731
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 597 431
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 661 437
Helicate Extension as a Route to Molecular WiresChemistry
accessLevelPublic
2008 654 510
Bond Length and Bond Order in One of the Shortest Cr-Cr BondsInorganic chemistry
accessLevelPublic
2008 740 427
Is Fullerene C₆₀ large enough to host a multiply bonded dimetal ?Journal of the American Chemical Society
accessLevelPublic
2008 704 683
A theoretical study of the gas-phase chemiionization reactions La + O and La + O2The journal of physical chemistry. A
accessLevelPublic
2008 695 360
A dichromium(II) bis([eta]⁸-pentalene) double-sandwich complex with a spin equilibrium : synthetic, structural, magnetic and theoretical studiesOrganometallics
accessLevelPublic
2008 749 647
Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexesThe journal of physical chemistry. A
accessLevelPublic
2008 717 520
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 579 251
A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2PCCP. Physical chemistry chemical physics
accessLevelPublic
2008 572 407
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 663 1,765
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 1,147 377
A theoretical study of AmO[n] and CmO[n] (n = 1, 2)PCCP. Physical chemistry chemical physics
accessLevelPublic
2008 671 353
Infrared spectra of the WH₄(H₂)₄ complex in solid hydrogenJournal of the American Chemical Society
accessLevelPublic
2008 980 868
Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimerThe Journal of chemical physics
accessLevelPublic
2008 587 476
Theoretical prediction of linear free energy relationships using proton nucleomersJournal of physical organic chemistry
accessLevelPublic
2008 626 441
Pocket and Antipocket conformations for the CH4@C84 endohedral fullereneInternational journal of quantum chemistry
accessLevelPublic
2007 636 407
Quantum Chemical Characterization of Low-energy States of Calicene in the Gas Phase and SolutionJournal of organic chemistry
accessLevelPublic
2007 711 589
Ab initio DFT study of the Z-E isomerization pathways of N-benzylideneanilineTheoretical Chemistry accounts
accessLevelPublic
2007 631 460
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 646 1,491
A quantum chemical and molecular dynamics study of the coordination of Cm(III) in waterJournal of the American Chemical Society
accessLevelPublic
2007 643 605
Multiconfigurational quantum chemical methods for molecular systems containing actinidesChemical Society reviews
accessLevelPublic
2007 625 639
Self-sorting chiral subcomponent rearrangement during crystallizationJournal of the American Chemical Society
accessLevelPublic
2007 641 847
Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) ComplexesThe journal of physical chemistry. A
accessLevelPublic
2007 609 539
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 916 619
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 670 526
Quantum Chemistry Predicts Multiply Bonded Diuranium Compounds to Be StableInorganic chemistry
accessLevelPublic
2006 694 957
Prediction of new inorganic molecules with quantum chemical methodsTheoretical Chemistry accounts
accessLevelPublic
2006 690 564
Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule AnaloguesThe journal of physical chemistry. A
accessLevelPublic
2006 690 781
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 1,096 2,010
The Characterisation of Molecular Alkali-Metal AzidesChemistry
accessLevelPublic
2006 684 471
Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual FluorescenceThe journal of physical chemistry. A
accessLevelPublic
2006 654 454
Quantum Chemical Characterization of the Bonding of N-Heterocyclic Carbenes to Cp2MI Compounds [M = Ce(III), U(III)]Inorganic chemistry
accessLevelPublic
2006 601 612
Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable 1Ag Ground StateAngewandte Chemie. International edition in English
accessLevelPublic
2006 653 488
Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 ModelsThe journal of physical chemistry. A
accessLevelPublic
2006 618 563
Exploring the Actinide-Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2Journal of the American Chemical Society
accessLevelPublic
2006 670 606
The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation StudyJournal of the American Chemical Society
accessLevelPublic
2005 664 722
The Electronic Spectrum of the UO2 MoleculeJournal of the American Chemical Society
accessLevelPublic
2005 655 422
The electronic spectra of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: a theoretical studyJournal of physical organic chemistry
accessLevelPublic
2005 664 368
Metal-Polyhydride Molecules Are Compact Inside a Fullerene CageJournal of chemical theory and computation
accessLevelPublic
2005 681 1,501
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 643 399
A very short uranium-uranium bond: The predicted metastable U22+PCCP. Physical chemistry chemical physics
accessLevelPublic
2005 682 493
Quantum chemical calculations show that the uranium molecule U2 has a quintuple bondNature
accessLevelPublic
2005 4,999 1,658
A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atomsThe Journal of chemical physics
accessLevelPublic
2005 654 343
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 675 538
The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical studyThe Journal of chemical physics
accessLevelPublic
2004 611 328
How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH12 SpeciesJournal of the American Chemical Society
accessLevelPublic
2004 653 520
An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)+PCCP. Physical chemistry chemical physics
accessLevelPublic
2004 662 438
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 627 428
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 769 1,633
Theoretical Search for Very Short Metal-Actinide Bonds: NUIr and Isoelectronic SystemsAngewandte Chemie. International edition in English
accessLevelPublic
2004 620 498
Local properties of quantum chemical systems: The LoProp approachThe Journal of chemical physics
accessLevelPublic
2004 627 807
A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis-trans photoisomerizationTheoretical Chemistry accounts
accessLevelPublic
2004 673 595
The Electronic Spectrum of Re2Cl82-: A Theoretical StudyInorganic chemistry
accessLevelPublic
2003 686 1,363
The ground state and electronic spectrum of CUO: a mysteryFaraday discussions
accessLevelPublic
2003 609 447
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 655 500
Predicted Group 4 Tetra-azides M(N3)4 (M = Ti-Hf, Th): The First Examples of Linear M-NNN CoordinationInorganic chemistry
accessLevelPublic
2003 673 500
Cesium and barium as honorary d elements: CsN7Ba as an exampleTheoretical Chemistry accounts
accessLevelPublic
2003 700 425
Heavy element quantum chemistry - the multiconfigurational approachFundamental World of Quantum Chemistry
2003 514 0
On the reaction of a uranium atom with a nitrogen molecule: a theoretical attemptFaraday discussions
accessLevelPublic
2003 643 1,043
Theoretical Study of the Lowest 1BU States of trans-StilbeneThe journal of physical chemistry. A
accessLevelPublic
2002 499 445
Coordination of the Neptunyl Ion with Carbonate Ions and Water: A Theoretical StudyInorganic chemistry
accessLevelPublic
2002 613 705
η5-N5- -Metal-η7-N73-: A New Class of CompoundsThe journal of physical chemistry. A
accessLevelPublic
2002 614 417
New Group 2 Chemistry: A Multiple Barium-Nitrogen Bond in the CsNBa MoleculeJournal of the American Chemical Society
accessLevelPublic
2002 673 455
A theoretical study of the 21Ag -> 11Ag two-photon transition and its vibronic band in trans-stilbeneMolecular physics
accessLevelPublic
2002 564 318
Torsional potential energy surfaces and vibrational levels in trans StilbeneJournal of molecular structure
accessLevelPublic
2002 610 364
Molecular integrals by numerical quadrature. I. Radial integrationTheoretical Chemistry accounts
accessLevelPublic
2001 667 954
A theoretical study of the nitrogen clusters formed from the ions N3-, N5+, and N5-The Journal of chemical physics
accessLevelPublic
2001 776 527
A Theoretical Study of the Structure of TricarbonatodioxouranateInorganic chemistry
accessLevelPublic
2001 644 377
On the Electronic Structure of the UO2 MoleculeThe journal of physical chemistry. A
accessLevelPublic
2001 662 419
Scandium Cycloheptanitride, ScN7: A Predicted High-Energy Molecule Containing an [η7-N7]3- LigandJournal of the American Chemical Society
accessLevelPublic
2001 614 448
Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applicationsChemical physics letters
accessLevelPublic
2001 673 536
A theoretical study of plutonium diketone complexes for solvent extractionChemical physics
accessLevelPublic
2000 641 354
MAGIC: a program for the study of molecular systems which contain actinidesInternational Reviews in Physical Chemistry
2000 561 0
On the resolution of identity Coulomb energy approximation in density functional theoryJournal of molecular structure. Theochem
accessLevelPublic
2000 683 470
On the dissociation of N6 into 3 N2 moleculesChemical physics letters
accessLevelPublic
2000 621 1,049
A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solutionMolecular physics
accessLevelPublic
2000 634 384
Dissociation reaction of N8 azapentalene to 4N2: A theoretical studyInternational journal of quantum chemistry
accessLevelPublic
2000 598 546
Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional studyChemical physics letters
accessLevelPublic
2000 700 392
A density functional study of thorium tetrahalidesPCCP. Physical chemistry chemical physics
accessLevelPublic
2000 640 1,285
Hydration of UO22+ and PuO22+The journal of physical chemistry. A
accessLevelPublic
1999 667 466
An efficient method for calculating effective core potential integrals which involve projection operatorsChemical physics letters
accessLevelPublic
1998 625 425
A theoretical study of ten N8 isomersJournal of molecular structure. Theochem
accessLevelPublic
1998 676 536
A two-centre implementation of the Douglas-Kroll transformation in relativistic calculationsChemical physics letters
accessLevelPublic
1998 645 458
A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer SpeciesJournal of the American Chemical Society
accessLevelPublic
1998 637 1,680
A theoretical study of the N8 cubane to N8 pentalene isomerization reactionTheoretical Chemistry accounts
accessLevelPublic
1998 691 909
A full configuration interaction study of the low-lying states of the BH moleculeMolecular physics
accessLevelPublic
1997 652 457
Direct-list algorithm for configuration interaction calculationsJournal of computational chemistry
accessLevelPublic
1997 707 599
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 676 0
Complete Active Space Configuration Interaction calculations with optimized orbitals: application to Li2International journal of quantum chemistry
1995 615 0
Full configuration interaction calculations on Be2Chemical physics
1994 570 0
Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenesInternational journal of quantum chemistry
1994 483 0
Microwave Spectra of Benzotriazole and PyrimidinotriazoleJournal of molecular spectroscopy
1993 525 0
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