# overview
Our group applies "state-of-the-art" theoretical techniques to chemical problems of current interest to practicing inorganic, organometallic, and biological chemists. We also develop new algorithms that are especially suited to electronic structure problems in large transition metal molecules.

# keywords[]
3407 Theoretical And Computational Chemistry

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5102 Atomic, Molecular And Optical Physics

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3407 Theoretical And Computational Chemistry

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0306 Physical Chemistry (incl. Structural)

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5102 Atomic, Molecular And Optical Physics

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3407 Theoretical And Computational Chemistry

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0306 Physical Chemistry (incl. Structural)

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3407 Theoretical And Computational Chemistry

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0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics

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The Flipping Of The Five-membered Phosphine Rings

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3407 Theoretical And Computational Chemistry

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3407 Theoretical And Computational Chemistry

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5102 Atomic, Molecular And Optical Physics

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0306 Physical Chemistry (incl. Structural)

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3407 Theoretical And Computational Chemistry

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0307 Theoretical And Computational Chemistry

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0306 Physical Chemistry (incl. Structural)

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0307 Theoretical And Computational Chemistry

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3407 Theoretical And Computational Chemistry

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Transition-metal Complexes With Noninnocent Pincer Ligands

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0307 Theoretical And Computational Chemistry

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3407 Theoretical And Computational Chemistry

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3407 Theoretical And Computational Chemistry

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3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

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3407 Theoretical And Computational Chemistry

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0306 Physical Chemistry (incl. Structural)

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3407 Theoretical And Computational Chemistry

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Oxidoreductases Acting On Ch-nh Group Donors

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3407 Theoretical And Computational Chemistry

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3407 Theoretical And Computational Chemistry

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0306 Physical Chemistry (incl. Structural)

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0306 Physical Chemistry (incl. Structural)

# keywords[]
5102 Atomic, Molecular And Optical Physics

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3407 Theoretical And Computational Chemistry

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0307 Theoretical And Computational Chemistry

# keywords[]
0303 Macromolecular And Materials Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0306 Physical Chemistry (incl. Structural)

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3407 Theoretical And Computational Chemistry

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0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics

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3403 Macromolecular And Materials Chemistry

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3407 Theoretical And Computational Chemistry

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1.1 Normal Biological Development And Functioning

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0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# educationAndTraining[].organization.label
Juniata College - (Huntingdon, Pennsylvania, United States)

# educationAndTraining[].organization.label
University of Wisconsin - Madison - (Madison, Wisconsin, United States)

# awardsAndHonors[].label
Association of Former Students University-Level Distinguished Achievement Award, The

# publications[].label
The role of triplet states in the long wavelength absorption region of bromine nitrate

# publications[].label
Theoretical study on intramolecular hydrogen transfer by cationic iridium complexes via oxidation-reduction and sigma-bond metathesis pathways.

# publications[].label
Theoretical transition state structure of a model complex bears a striking resemblance to the active site structure of DMSO reductase.

# publications[].label
Improving a Methane C-H Activation Complex by Metal and Ligand Alterations from Computational Results.

# publications[].label
Modeling the active sites in metalloenzymes 5. The heterolytic bond cleavage of H(2) in the [NiFe] hydrogenase of desulfovibrio gigas by a nucleophilic addition mechanism.

# publications[].label
Synthesis, reactivity, and DFT studies of tantalum complexes incorporating diamido-N-heterocyclic carbene ligands. Facile endocyclic C-H bond activation.

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms.: 14.: -hydrogen transfer and alkene/alkyne insertion at a cationic iridium center

# publications[].label
Theoretical study of a molybdenum oxotransferase that experiences significant ligand rearangement.

# publications[].label
COMPARISON OF ISOLOBAL FRAGMENTS - BONDING OF TRICARBONYLIRON AND CYCLOPENTADIENYLCOBALT TO CYCLOBUTADIENE AND CYCLOPENTADIENONE

# publications[].label
Controversial exothermicity of the oxidative addition of methane to (cyclopentadienyl)rhodium carbonyl

# publications[].label
INEQUIVALENT CR-CO BOND LENGTHS IN CL(OC)4CRCCH3 - AN INTER-MOLECULAR OR INTRAMOLECULAR EFFECT

# publications[].label
Activation of hydrogen and related small molecules by the unsaturated cluster complex PtOs3(CO)7(PBu3 t)(-PBu2 t)(4-CHCMeCH)

# publications[].label
The molecular and electronic structure of carbon-hydrogen bond activation and transition metal assisted hydrogen transfer

# publications[].label
Thermally Stable Homogeneous Catalysts for Alkane Dehydrogenation S.O. thanks the German Academic Exchange Service (DAAD) for financing a research stay with W.C.K. in the USA. This work was supported by the National Science Foundation (CHE 9800184 to M.B.H.), by the University of California Energy Institute and University of California Santa Barbara (to W.C.K.), and by the German Research Association (DFG, to M.W.H). We thank Dr. R. Mynott and Mrs. C. Wirtz, MPI fr Kohlenforschung, for NMR spectroscopic investigations.

# publications[].label
PHOTOELECTRON-SPECTRA OF SUBSTITUTED CHROMIUM, MOLYBDENUM, AND TUNGSTEN PENTACARBONYLS - RELATIVE PI-ACCEPTOR AND SIGMA-DONOR PROPERTIES OF VARIOUS PHOSPHORUS LIGANDS

# publications[].label
Better than platinum? Fuel cells energized by enzymes.

# publications[].publisher
Proceedings of the National Academy of Sciences

# publications[].label
Small yttrium-carbon and lanthanum-carbon clusters: Rings are most stable

# publications[].label
Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer.

# publications[].label
Platinum complexes containing or derived from olefinic phosphines P(X)((CH2)6CH=CH2)2 (X = OH, Ph, (CH2)6CH=CH2); ring closing metatheses, structures, and trans/cis isomerizations

# publications[].label
THE NATURE OF THE BONDING IN CHROMIUM, MOLYBDENUM AND TUNGSTEN-H2 COMPLEXES

# publications[].label
Modeling structures and vibrational frequencies for dinitrosyl iron complexes (DNICs) with density functional theory.

# publications[].label
Factors affecting the structure of substituted tris(pryazolyl) borate rhodium dicarbonyl complexes (vol 330, pg 268, 2002)

# publications[].label
TRANSITION-METAL POLYHYDRIDES - PREDICTION OF THE RELATIVE STABILITY OF THE CLASSICAL AND NONCLASSICAL ISOMERS

# publications[].label
Understanding the factors affecting the activation of alkane by Cp'Rh(CO)2 (Cp' = Cp or Cp*).

# publications[].publisher
Proceedings of the National Academy of Sciences

# publications[].label
PHOTOELECTRON-SPECTRA AND MOLECULAR-ORBITAL CALCULATIONS ON BIS(CYCLOPENTADIENYLDICARBONYLCHROMIUM, MOLYBDENUM, AND TUNGSTEN) - NATURE OF THE BONDING OF LINEAR SEMIBRIDGING CARBONYLS

# publications[].label
THEORETICAL-STUDY OF THE STRUCTURE OF TETRABORANE(10)

# publications[].label
Modeling the active site in methane monooxygenase: A theoretical study.

# publications[].label
EXTENDING THE VSEPR MODEL THROUGH THE PROPERTIES OF THE LAPLACIAN OF THE CHARGE-DENSITY

# publications[].label
THE CRYSTAL-STRUCTURES OF [HPY]2[SB2OBRNCL6-N] WHERE N = 0, 2, AND 4 AND HPY = PYRIDINIUM - STABILIZATION BY VERY STRONG N-H...O HYDROGEN-BONDS

# publications[].label
Ab initio calculations of the geometries and bonding energies of alkane and fluoroalkane complexes with tungsten pentacarbonyl

# publications[].label
Hemilabile Bridging Thiolates as Proton Shuttles in Bioinspired H2 Production Electrocatalysts.

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms .12. Intramolecular carbon-hydrogen bond activation in (butenyl)manganese tricarbonyl

# publications[].label
SYNTHESIS AND CHARACTERIZATION OF SOME NEW COMPLEXES OF THE VASKA-TYPE TRANS-[IRX(CO)L2] (X = CL OR I - L = PHOSPHITE, PHOSPHINITE OR PHOSPHONITE) AND THE DIRECTION OF DIHYDROGEN ADDITION TO THESE SPECIES

# publications[].label
Syntheses, Structures, Reactivities, and Basicities of Quinolinyl and Isoquinolinyl Complexes of an Electron Rich Chiral Rhenium Fragment and Their Electrophilic Addition Products.

# publications[].label
Density Functional Calculations on Protonation of the [FeFe]-Hydrogenase Model Complex Fe2(-pdt)(CO)4(PMe3)2 and Subsequent Isomerization Pathways

# publications[].label
Theoretical study on the mechanism of the regiospecific functionalization of alkanes catalyzed by CpRh(4-C6H6) complex.

# publications[].label
TOWARD THE GENERATION OF NO IN BIOLOGICAL-SYSTEMS - THEORETICAL-STUDIES OF THE N2O2 GROUPING

# publications[].label
STRUCTURE AND BONDING IN CHAIN-LIKE POLYHALONIUM CATIONS AND POLYHALIDE ANIONS

# publications[].label
[4 + 2] Dimerization and Cycloaddition Reactions of alpha,beta-Unsaturated Selenoaldehydes and Selenoketones.

# publications[].id
 a computational and inelastic neutron scattering study

# publications[].label
The vibrational spectrum of Tp3,5-MeRhH2(H2)

# publications[].label
Molybdenum Trihydride Complexes: Computational Model of Oxidatively Induced Reductive Elimination of Dihydrogen.

# publications[].label
Structure and Magnetization Dynamics of Dy-Fe and Dy-Ru Bonded Complexes.

# publications[].label
SEPARATION OF HYBRIDIZATION, DELOCALIZATION, AND CONSTRUCTIVE INTERFERENCE IN THE ELECTRON DEFORMATION DENSITIES OF THE 1ST-ROW HYDRIDES

# publications[].label
ORIGIN OF INEQUIVALENT CHROMIUM CARBONYL BOND LENGTHS IN CHLOROTETRACARBONYLETHYLIDYNECHROMIUM

# publications[].label
Density functional study on the existence of high-spin Ni(II) in the catalytic cycle of [NiFe]-hydrogenase.

# publications[].label
What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement.

# publications[].label
Theoretical characterization, of the reaction intermediates in a model of the nickel-iron hydrogenase of Desulfovibrio gigas

# publications[].label
ABINITIO HFR STUDY OF THE ELECTRONIC-STRUCTURE AND BONDING IN THE BRIDGED ISOMER OF DICOBALT OCTACARBONYL

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms. 16. Oxidative promotion of the migratory insertion of carbon monoxide in cyclopentadienylmethyldicarbonyliron (II)

# publications[].label
Refining the active site structure of iron-iron hydrogenase using computational infrared spectroscopy.

# publications[].label
The mechanism of alkene addition to a nickel bis(dithiolene) complex: the role of the reduced metal complex.

# publications[].label
USE OF KOOPMANS THEOREM TO INTERPRET CORE ELECTRON IONIZATION POTENTIALS

# publications[].label
-Cleavage of Phenyl Groups from GePh3 Ligands in Iridium Carbonyl Cluster Complexes. A Mechanism and Its Role in the Synthesis of Bridging Germylene Ligands

# publications[].label
THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .8. HYDROGEN-EXCHANGE IN THE BETA-AGOSTIC ETHYLENE COMPLEX OF CYCLOPENTADIENYL RHODIUM

# publications[].label
SURVEY OF THE BONDING IN SEVERAL STRUCTURAL TYPES OF TRINUCLEAR MOLYBDENUM AND TUNGSTEN CLUSTER COMPOUNDS

# publications[].label
Silylation of Pyridine, Picolines, and Quinoline with a Zinc Catalyst.

# publications[].label
INOR 522-Factors affecting the products formed by cytochrome P450 and superoxide reductase (SOR) enzymes: A density functional theory study

# publications[].label
Efficient Redox-Neutral Photocatalytic Formate to Carbon Monoxide Conversion Enabled by Long-Range Hot Electron Transfer from Mn-Doped Quantum Dots.

# publications[].label
ABINITIO CALCULATIONS ON THE STRUCTURE AND CONFORMATION OF GROUP-V BENT METALLOCENETHIOLATES

# publications[].label
INTERRUPTION OF CONJUGATION IN TRANSITION-METAL-BOUND POLYENES - A REINVESTIGATION OF THE X-RAY CRYSTAL-STRUCTURE OF (HEXAMETHYLBENZENE)TRICARBONYLCHROMIUM

# publications[].label
Rhodium boryl complexes in the catalytic, terminal functionalization of alkanes.

# publications[].label
Synthesis, structure, and hydride-deuteride exchange studies of CpMoH(3)(PMe(2)Ph)(2) and theoretical studies of the CpMoH(3)(PMe(3))(2) model system

# publications[].label
Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: the reaction mechanism involves reduced, dimetallic intermediates.

# publications[].label
Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids.

# publications[].label
Density functional study of the complete pathway for the Heck reaction with palladium diphosphines

# publications[].label
A GROUP THEORETICAL-ANALYSIS ON TRANSITION-METAL COMPLEXES WITH METAL-LIGAND MULTIPLE BONDS

# publications[].label
CHARACTERIZATION OF A FISCHER-TROPSCH CATALYST PREPARED BY DECARBONYLATION OF DODECACARBONYLTETRACOBALT ON ALUMINA

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms: Carbon-hydrogen and carbon-carbon bond activation of cyclopropane by cationic iridium(III) and neutral rhodium(I) and iridium(I) complexes.

# publications[].label
Regioselective (12)CO/(13)CO exchange activity of a mixed-valent Fe(ii)Fe(i) model of the H(ox) state of [FeFe]-hydrogenase.

# publications[].label
Comparison of Hartree-Fock, density functional, Moller-Plesset perturbation, coupled cluster, and configuration interaction methods for the migratory insertion of nitric oxide into a cobalt-carbon bond

# publications[].label
Computational insights into uranium complexes supported by redox-active -diimine ligands.

# publications[].label
Interplay of hemilability and redox activity in models of hydrogenase active sites.

# publications[].publisher
Proceedings of the National Academy of Sciences

# publications[].label
GEOMETRY OPTIMIZATION OF ORGANOMETALLIC COMPLEXES - A STUDY OF BASIS-SETS

# publications[].label
Triisopropylsilyl (TIPS) Alkynes as Building Blocks for Syntheses of Platinum Triisopropylsilylpolyynyl and Diplatinum Polyynediyl Complexes

# publications[].label
Linear semibridging carbonyls in the bonding of the tantalum hexacarbonyl dimer.

# publications[].label
The theoretical transition state structure of a model complex bears a striking resemblance to the active site structure of DMSO reductase.

# publications[].label
Stacking interactions of Ni(acac) chelates with benzene: calculated interaction energies.

# publications[].label
INOR 122-Carbon-hydrogen vs. carbon-halogen bond activation: A new look at an old mechanism

# publications[].label
A matrix of heterobimetallic complexes for interrogation of hydrogen evolution reaction electrocatalysts.

# publications[].label
Reaction of the 1,8-bis(diphenylmethylium)naphthalenediyl dication with fluoride: formation of a cation containing a C-F-->C bridge.

# publications[].label
Structure and stability of lanthanum-carbon cations

# publications[].label
OPTIMIZATIONS OF THE GEOMETRY OF TETRAHEDRAL TI(IV) COMPLEXES - A BASIS SET AND CORRELATION STUDY OF TETRACHLOROTITANIUM AND TRICHLOROMETHYLTITANIUM

# publications[].label
STARBURST DENDRIMERS .4. COVALENTLY FIXED UNIMOLECULAR ASSEMBLAGES REMINISCENT OF SPHEROIDAL MICELLES

# publications[].label
INOR 1210-Diiron model complexes related to Fe-only hydrogenase: Understanding key differences from the enzyme active site

# publications[].label
THEORETICAL CALCULATIONS ON THE STRENGTHS OF CHROMIUM-CHROMIUM QUADRUPLY BONDED SYSTEMS

# publications[].label
Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene to a cationic iridium(I) system - A density functional theory study

# publications[].label
Do B3LYP and CCSDT predict different hydrosilylation mechanisms? Influences of theoretical methods and basis sets on relative energies in ruthenium-silylene-catalyzed ethylene hydrosilylation.

# publications[].label
Intramolecular iron-mediated C-H bond heterolysis with an assist of pendant base in a [FeFe]-hydrogenase model.

# publications[].label
Sulfur Lone Pairs Control Topology in Heterotrimetallic Complexes: An Experimental and Theoretical Study.

# publications[].label
Theoretical study of alkane activation by tris (pyrazolyl)borate rhodium carbonyl.

# publications[].label
Mechanism of Coupling of Methylidene to Ethylene Ligands in Dimetallic Assemblies; Computational Investigation of a Model for a Key Step in Catalytic C1 Chemistry.

# publications[].label
BOND-ENERGY AND CONFORMATION OF THE MOLYBDENUM-TO-MOLYBDENUM TRIPLE BOND

# publications[].label
Syntheses, rearrangements, and structural analyses of unsaturated nitrogen donor ligands derived from diphenyldiazomethane and the chiral rhenium Lewis acid [(5-C5H5)Re(NO)(PPh3)].

# publications[].label
Dehalogenation of chloroalkanes by nickel(i) porphyrin derivatives, a computational study.

# publications[].label
Extremely localized molecular orbitals (ELMO): a non-orthogonal Hartree-Fock method

# publications[].label
Protonating metal-metal bonds: Changing the metal-metal interaction from bonding, to nonbonding, and to antibonding

# publications[].label
Basis sets for transition metals: Optimized outerp functions

# publications[].label
Cooperative redox and spin activity from three redox congeners of sulfur-bridged iron nitrosyl and nickel dithiolene complexes.

# publications[].publisher
Proceedings of the National Academy of Sciences

# publications[].label
INOR 1276-An apparent violation of microscopic reversibility: Mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes

# publications[].label
A unique coplanar multi-center bonding network in doubly acetylide-bridged binuclear zirconocene complexes: A density functional theory study

# publications[].label
Synergy between theory and experiment as applied to H/D exchange activity assays in [Fe]H2ase active site models

# publications[].label
Theoretical Study of Alternative Pathways for the Heck Reaction through Dipalladium and "Ligand-Free" Palladium Intermediates

# publications[].label
Theoretical Studies on Models for the Oxo-Transfer Reaction of Dioxomolybdenum Enzymes.

# publications[].label
Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene by a neutral iridium complex explored by DFT.

# publications[].label
Structural and Electronic Responses to the Three Redox Levels of Fe(NO)N2 S2 -Fe(NO)2.

# publications[].label
MOLECULAR-STRUCTURE OF THE LITHIUM ENOLATE OF ACETALDEHYDE

# publications[].label
Triplet, high-spin, linear {Fe(NO)} 8: Redox feature of a stable diiron trinitrosyl complex

# publications[].id
Theoretical study of the structure and dynamics of (6-C6H6)Cr(CO)3

# publications[].label
Density functional study of the catalytic cycle of nickel-iron [NiFe] hydrogenases and the involvement of high-spin nickel(II).

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms. 17. Unprecedented C-C bond activation at rhodium(I) and iridium(I)

# publications[].label
Linear semibridging carbonyls. 6. Structure and bonding in the dimers of 17-electron tantalum hexacarbonyl and tetracarbonyl diphosphine

# publications[].label
Recent theoretical predictions of the active site for the observed forms in the catalytic cycle of Ni-Fe hydrogenase.

# publications[].label
Dinuclear ruthenium and iron complexes containing palladium and platinum with tri-tert-butylphosphine ligands: synthesis, structures, and bonding.

# publications[].label
Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study.

# publications[].label
Theoretical characterization of the reaction intermediates in models for nickel-iron and iron-only hydrogenases.

# publications[].label
A theoretical investigation of ruthenium-catalyzed alkene hydrosilation: evidence to support an exciting new mechanistic proposal.

# publications[].label
Comparisons of MN2S2vs. bipyridine as redox-active ligands to manganese and rhenium in (L-L)M'(CO)3Cl complexes.

# publications[].label
Toward Frameworks with Multiple Aligned and Interactive Fe(CO)3 Rotators: Syntheses and Structures of Diiron Complexes Linked by Two trans-Diaxial ,-Diphosphine Ligands Ar2P(CH2)nPAr2.

# publications[].label
An apparent violation of microscopic reversibility: mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes.

# publications[].label
Origin of Shielding and Deshielding Effects in NMR Spectra of Organic Conjugated Polyynes.

# publications[].label
Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time-Resolved Infrared Spectroscopic Study.

# publications[].label
PHENYLANTIMONY BIS(MONOTHIOACETATE) - ITS PREPARATION, STRUCTURE AND STABILITY

# publications[].label
Theoretical Analysis of Competing Pathways for Carbon-Hydrogen Activation of Cyclopentadienyl-Triphenylphosphine-Iridium in Benzene.

# publications[].label
Density functional study of the thermodynamics of hydrogen production by tetrairon hexathiolate, Fe4[MeC(CH2S)3]2(CO)8, a hydrogenase model.

# publications[].label
FORCE CONSTANTS AND ELECTRONIC-STRUCTURE OF CARBONYL GROUPS - D6 CARBONYL HALIDES AND DIHALIDES

# publications[].label
Electronic structure of the [Cp2M2(-AO)2] family of compounds.

# publications[].label
QM evaluation of the intramolecular aromatic - interactions of Ir(I) complex transition states

# publications[].label
THE ELECTRONIC-STRUCTURE OF THE [CP2M2(MU-AO)2] FAMILY OF COMPOUNDS

# publications[].label
Computational Investigations of Enantioselection in Carbon-Carbon Bond Forming Reactions of Ruthenium Guanidinobenzimidazole Second Coordination Sphere Hydrogen Bond Donor Catalysts

# publications[].label
Quantum mechanical models of the resting state of the vanadium-dependent haloperoxidase.

# publications[].label
Computational studies on ethylene addition to nickel bis(dithiolene).

# publications[].label
C-H bond activation catalyst elucidation and improvement

# publications[].label
Cyanide Docking and Linkage Isomerism in Models for the Artificial [FeFe]-Hydrogenase Maturation Process.

# publications[].label
Influence of the density functional and basis set on the relative stabilities of oxygenated isomers of diiron models for the active site of [FeFe]-hydrogenase.

# publications[].label
Unsupported Lanthanide-Transition Metal Bonds: Ionic vs Polar Covalent?

# publications[].label
Forty years of Fenske-Hall molecular orbital theory

# publications[].label
Quantum catalysis: The modeling of catalytic transition states

# publications[].label
Role of aromatic amino acids in amyloid self-assembly.

# publications[].label
QUANTUM-MECHANICAL PREDICTION OF HYDRIDE LOCATIONS IN TRANSITION-METAL SYSTEMS

# publications[].label
Computational Investigation of Dichloromethane Ligand Substitution in the Enantiopure Cation [(5-C5H5)Re(NO)(PPh3)(ClCH2Cl)]+, a Functional Equivalent of a Chiral Lewis Acid

# publications[].label
NATURE OF METAL-METAL INTERACTIONS IN SYSTEMS WITH BRIDGING LIGANDS .2. ELECTRONIC AND MOLECULAR-STRUCTURE OF THE CYCLOPENTADIENYLNITROSYLCOBALT DIMER AND RELATED MOLECULES

# publications[].label
WHY THE ACCUMULATION OF ELECTRON-DENSITY APPEARS WEAK OR ABSENT IN CERTAIN COVALENT BONDS

# publications[].label
INTERRUPTION OF CONJUGATION IN POLYENES BOUND TO TRANSITION-METAL FRAGMENTS

# publications[].label
PHENYLCHLOROANTIMON(III)ATES - THEIR PREPARATIONS, AND THE CRYSTAL-STRUCTURES OF ME4N[PHSBCL3], [HPY]2[PHSBCL4], AND ME4N[PH2SBCL2]

# publications[].label
Computational studies of [NiFe] and [FeFe] hydrogenases.

# publications[].label
AN AB-INITIO STUDY OF INTRAMOLECULAR C-H BOND ACTIVATION IN C6H9MN(CO)3

# publications[].label
Transition metal polyhydride complexes.: 10.: Intramolecular hydrogen exchange in the octahedral iridium(III) dihydrogen dihydride complexes IrXH2(2-H2)(PR3)2 (X = Cl, Br, I)

# publications[].label
AEI 50-Synergy between experiment and theory: Iron-catalyzed dihydrogen production and copper-catalyzed C-N bond formation

# publications[].label
Structural and spectroscopic features of mixed valent FeIIFeI complexes and factors related to the rotated configuration of diiron hydrogenase

# publications[].label
A THEORETICAL INVESTIGATION OF THE BOND LENGTH OF DICHROMIUM

# publications[].label
INOR 694-Redox active ligands as related to the active site of [FeFe]-hydrogenase

# publications[].label
Methane metathesis at a Cationic Iridium Center

# publications[].label
Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control.

# publications[].label
Linkage Isomerization Reactions of M(CO)2L Complexes (M = (5-C5H5)Mn, (5-C5H5)Re, or (6-C6H6)Cr; L=2,3-Dihydrofuran): A Step-Scan FTIR and DFT Study

# publications[].label
Bifunctional metalloligands in MN2S2Re/Mn(CO)3X complexes designed for CO2 reduction catalysts

# publications[].label
Density functional calculations on the conversion of azide and carbon monoxide to isocyanate and dinitrogen by a nickel to sulfur rebound mechanism.

# publications[].label
Regioselectivity in ligand substitution reactions on diiron complexes governed by nucleophilic and electrophilic ligand properties.

# publications[].label
The competition between allene and butadiene in the carbon-hydrogen bond activation initiated by a tungsten allyl complex: A DFT study

# publications[].label
Hydrocarbon exchange at a cationic iridium center.

# publications[].label
THE NATURE OF THE TIN LONE PAIR AND PHENYL RING PACKING IN DECAPHENYLSTANNOCENE

# publications[].label
Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018)

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms. 19. Substitution reaction in cyclopentadienyl metal dicarbonyls

# publications[].label
Density functional theory investigation into the mechanism for 2-alkyne to vinylidene isomerization by the addition of phenylacetylene to [(3-C3H5)Rh(PiPr3)2]

# publications[].label
Theoretical comparison of C-H activation rates of CpRh(R); R=CO or CNCH3

# publications[].label
Density functional theory on the larger active site models for [NiFe] hydrogenases: Two-state reactivity?

# publications[].label
Controlling P-C/C-H Bond Cleavage in Nickel Bis(diphosphine) Complexes: Reactivity Scope, Mechanism, and Computations

# publications[].label
BONDING AND PHOTOELECTRON SPECTRA OF MN(CO)5H AND MN(CO)5CH3

# publications[].label
Recent computational studies on transition-metal carbon-hydrogen bond activation of alkanes

# publications[].label
LINEAR SEMIBRIDGING CARBONYLS .4. A CONSEQUENCE OF STERIC CROWDING AND STRONG METAL-TO-METAL BONDING

# publications[].label
Dual electron uptake by simultaneous iron and ligand reduction in an N-heterocyclic carbene substituted [FeFe] hydrogenase model compound.

# publications[].label
Sulfur oxygenates of biomimetics of the diiron subsite of the [FeFe] hydrogenase active site: Structures, reactivity and oxygen damage repair possibilities

# publications[].label
Theoretical study of biologically important diiron diamond core compounds

# publications[].label
Oxygen atom transfer catalysis: Ligand effects on the key reaction barrier in molybdenum (VI) dioxo systems

# publications[].label
ELECTRONIC-STRUCTURES OF THE ISOLOBAL PAIR, RU-3(CO)(9)(CH)(2) AND (BH)(3)(CH)(2) - THE 18-ELECTRON RULE VERSUS SKELETAL ELECTRON-PAIR COUNTING

# publications[].label
Bader's analysis of transition state complexes in C-H bond activation chemistry

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms. Part 21. Carbon-hydrogen bond activation in cyclopentadienyl dimethyl tungsten nitrosyl and carbonyl

# publications[].label
Density functional studies of iridium catalyzed alkane dehydrogenation

# publications[].label
Reaction products of W(CO)(6) with formamidines; electronic structure of a W(2)(mu-CO)(2) core with unsymmetric bridging carbonyls.

# publications[].label
Modeling the active sites in metalloenzymes. 3. Density functional calculations on models for [Fe]-hydrogenase: structures and vibrational frequencies of the observed redox forms and the reaction mechanism at the Diiron Active Center.

# publications[].label
The catalytic dehydrogenation of ammonia-borane involving an unexpected hydrogen transfer to ligated carbene and subsequent carbon-hydrogen activation.

# publications[].label
Density functional studies of catalytic alkane dehydrogenation by an iridium pincer complex with and without a hydrogen acceptor

# publications[].label
Computational definition of a mixed valent Fe(II)Fe(I) model of the [FeFe]hydrogenase active site resting state.

# publications[].label
ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPLEXES CONTAINING ORGANIC LIGANDS .3. LOW-ENERGY PHOTOELECTRON-SPECTRA AND AB-INITIO SCF-MO CALCULATIONS OF IRON TRICARBONYL CYCLOBUTADIENE

# publications[].label
Benzene Chromium Tricarbonyl Revisited: Theoretical Study of the Structure and Dynamics of (6-C6H6)Cr(CO)3

# publications[].label
Carbon-hydrogen bond activation by iridium(III): Oxidative-addition vs. sigma-bond metathesis and catalytic vs. non-catalytic alkane dehydrogenation.

# publications[].label
BASIS-SETS FOR GEOMETRY OPTIMIZATIONS OF 2ND-ROW TRANSITION-METAL INORGANIC AND ORGANOMETALLIC COMPLEXES

# publications[].label
Inter- and intramolecular C-H activation by a cationic iridium(III) center via oxidative-addition reductive-elimination and -bond metathesis pathways

# publications[].label
cis-Dithiolatonickel as metalloligand to dinitrosyl iron units: the di-metallic structure of Ni(-SR)[Fe(NO)2] and an unexpected, abbreviated metalloadamantyl cluster, Ni2(-SR)4[Fe(NO)2]3.

# publications[].label
TRANSITION-METAL POLYHYDRIDE COMPLEXES .3. RELATIVE STABILITIES OF CLASSICAL AND NONCLASSICAL ISOMERS

# publications[].label
Exploring structural and redox properties of biomimetic models of metal-A binding site in Alzheimer's disease using DFT

# publications[].label
PHYSICAL AND CHEMICAL CHARACTERIZATION OF CR-Y AND CR-X ZEOLITES

# publications[].label
THEORETICAL CALCULATIONS ON THE STRENGTHS OF METAL-METAL MULTIPLE BONDED SYSTEMS

# publications[].label
Theoretical study of the reaction mechanism of dimethylsulfoxide reductase, a molybdenum-containing oxotransferase enzyme.

# publications[].label
The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions.

# publications[].label
High nuclearity iridium-platinum clusters: synthesis, structures, bonding, and reactivity.

# publications[].label
Assignment of molecular structures to the electrochemical reduction products of diiron compounds related to [Fe-Fe] hydrogenase: a combined experimental and density functional theory study.

# publications[].label
INTEGRATED NMR AND AB-INITIO STUDY OF ACETONITRILE IN ZEOLITES - A REACTIVE COMPLEX MODEL OF ZEOLITE ACIDITY

# publications[].label
Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic NiII, PdII and PtII tetrathiolate bridges.

# publications[].label
Probing photochemical processes of [FeFe]-hydrogenase model compounds by combined spectroscopic/computational study

# publications[].label
TERNARY COMPLEXES OF COPPER(II) WITH MIXED ACETYLACETONATE AND NITROGEN-CONTAINING LIGANDS

# publications[].label
INOR 1058-Kinetic C-H oxidative addition vs. thermodynamic C-X oxidative addition to Ir(I) and Rh(I) systems: A density functional theory study

# publications[].label
Theoretical study of the photoelectron spectrum of (5-C5H5)Ni(NO).

# publications[].label
ANTIMONY(III) ACETATE AND THIOACETATE - SPECTRA AND CRYSTAL-STRUCTURES

# publications[].label
Protein delipidation and precipitation by tri-n-butylphosphate, acetone, and methanol treatment for isoelectric focusing and two-dimensional gel electrophoresis.

# publications[].label
Cyanide-bridged iron complexes as biomimetics of tri-iron arrangements in maturases of the H cluster of the di-iron hydrogenase.

# publications[].label
Theoretical characterization of the reaction intermediates in models for nickel-iron and iron-only hydrogenases.

# publications[].label
Reactions and reduction of platinum(IV) anticancer complexes

# publications[].label
Tetrarhena-heterocycle from the palladium-catalyzed dimerization of Re2(CO)8(-SbPh2)(-H) exhibits an unusual host-guest behavior.

# publications[].label
LINEAR SEMIBRIDGING CARBONYLS .3. CARBONYL AND THIOCARBONYL LIGANDS AS 4-ELECTRON DONORS

# publications[].label
Series of mixed valent Fe(II)Fe(I) complexes that model the Hox state of [FeFe]hydrogenase: redox properties, density-functional theory investigation, and reactivities with extrinsic CO.

# publications[].label
ELECTRONIC-STRUCTURE AND BONDING IN THE BRIDGED ISOMER OF DICOBALTOCTACARBONYL

# publications[].label
Synthesis of carboxylic acid-modified [FeFe]-hydrogenase model complexes amenable to surface immobilization

# publications[].label
Biomimetics of the 2Fe2S subsite of the [FeFe]Hydrogenase H cluster containing redox active ligands

# publications[].label
Comparison of Hartree-Fock, density functional, Moller-Plesset set perturbation, coupled cluster, and configuration interaction methods for the migratory insertion of nitric oxide into a cobalt-carbon bond.

# publications[].id
Synthesis, structure, bonding and properties of the radical CpFeMn2(CO)7(3-S2)2

# publications[].label
PREDICTING STRUCTURES AND ENERGETICS IN TRANSITION METAL POLYHYDRIDE COMPLEXES

# publications[].publisher
International Union of Crystallography (IUCr)

# publications[].label
Ortho-Metalation Dynamics and Ligand Fluxionality in the Conversion of Os3(CO)10(dppm) to HOs3(CO)8[-PhP(C6H4-2,1)CH2PPh2]: Experimental and DFT Evidence for the Participation of Agostic C-H and -Aryl Intermediates at an Intact Triosmium Cluster

# publications[].label
The osmium-silicon triple bond: synthesis, characterization, and reactivity of an osmium silylyne complex.

# publications[].label
Carbon-hydrogen bond activation: two, three, or more mechanisms?

# publications[].label
COMPARISON OF MOLLER-PLESSET PERTURBATION-METHODS, COMPLETE ACTIVE SPACE SELF-CONSISTENT-FIELD THEORY, AND A NEW GENERALIZED MOLECULAR-ORBITAL METHOD FOR OXYGEN-ATOM TRANSFER FROM A MOLYBDENUM COMPLEX TO A PHOSPHINE

# publications[].label
EFFECT OF D-ORBITAL OCCUPATION ON THE COORDINATION GEOMETRY OF METAL HYDRATES - FULL-GRADIENT ABINITIO CALCULATIONS ON METAL-ION MONOHYDRATES

# publications[].label
Astatine partitioning between nitric acid and conventional solvents: indication of covalency in ketone complexation of AtO.

# publications[].label
DENDRITIC MACROMOLECULES - SYNTHESIS OF STARBURST DENDRIMERS

# publications[].label
PHOTOELECTRON SPECTRAL ASSIGNMENTS BASED ON ABINITIO MO CALCULATIONS FOR BICYCLIC PHOSPHORUS-COMPOUNDS P[OCH2]3CME AND P[CH2O]3CME

# publications[].label
INOR 274-Diboranamides: A new class of chelating ligands for transition metals - M(H3BNMe2BH3)2, M = Ti, Cr, Mn, and Mo

# publications[].label
EXPLANATION OF THE UNEXPECTED DIFFERENCES IN THE GROUND-STATES OF DIMETHYL AND DICHLOROBIS(1,2-BIS(DIMETHYLPHOSPHINO)ETHANE)TITANIUM

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms .9. Intermolecular versus intramolecular carbon-hydrogen bond activation in zirconium, rhodium, and iridium complexes

# publications[].label
Theoretical study of the biologically important dioxo diiron diamond core structures

# publications[].label
Structure/function analysis of a series of bimetallic, hydrogenase-inspired, HER electrocatalysts

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms .11. Migratory insertion of coordinated nitric oxide into cobalt-carbon bonds

# publications[].label
Mechanistic insight of M(N2S2) metalloligand in Re-based electro-catalysts for CO2 reduction

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms. 18. Catalytic transfer dehydrogenation of alkanes by an iridium(III) pincer complex

# publications[].label
Probing the mechanism of carbon-hydrogen bond activation by photochemically generated hydridotris(pyrazolyl)borato carbonyl rhodium complexes: New experimental and theoretical investigations

# publications[].label
Bonding and Reactivity in the Electronically Unsaturated Hydrogen-Bridged Dimer [Ru3(CO)8(3-CMe)(-H)2(3-H)]2

# publications[].label
De novo design of synthetic di-iron(I) complexes as structural models of the reduced form of iron-iron hydrogenase.

# publications[].label
CALCULATIONS OF THE GEOMETRIC AND ELECTRONIC-STRUCTURE OF TRICHLOROMETHYLTITANIUM - IS THERE AN AGOSTIC HYDROGEN INTERACTION

# publications[].label
The mechanism of Si-H bond activation in silyl complexes of molybdenum coordination complexes.

# publications[].label
HIGH-ENERGY PHOTOELECTRON-SPECTROSCOPY OF TRANSITION-METAL COMPLEXES .3. DIRECT MEASUREMENT AND INTERPRETATION OF CORE LEVEL SHIFTS BETWEEN FREE AND COMPLEXED CO, AND BONDING IN SOME SUBSTITUTED MANGANESE PENTACARBONYLS

# publications[].label
THE THEORETICAL MOLECULAR AND ELECTRONIC-STRUCTURE OF [CP2CO2(MU-NO)2]

# publications[].label
Minimum energy structure of hydridotris(pyrazolyl)borato iridium(V) tetrahydride is not a C(3upsilon) capped octahedron.

# publications[].label
Combined experimental and theoretical investigation into C-H activation of cyclic alkanes by Cp'Rh(CO)2 (Cp' = 5-C5H5 or 5-C5Me5).

# publications[].label
ELECTRON-DENSITY ANALYSIS OF THE TRANSITION-STATES OF SUBSTITUTION-REACTIONS OF 17-ELECTRON AND 18-ELECTRON HEXACARBONYL COMPLEXES

# publications[].label
Experimental and theoretical studies of nonclassical d0 cyclopentadienyl polyhydride complexes of molybdenum and tungsten

# publications[].label
Transformations and reactions of Re2(CO)8(mu-SbPh2)(mu-H) induced by the addition of a platinum(tri-t-butylphosphine) group.

# publications[].label
THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .2. THE TRANS EFFECT IN SQUARE-PLANAR PLATINUM(II) AND RHODIUM(I) SUBSTITUTION-REACTIONS

# publications[].label
BOND-STRETCH ISOMERS OF TRANSITION-METAL COMPLEXES - DO THEY EXIST

# publications[].label
Dimetalloylene (M-E-M) Complexes of Heavier Main Group Elements Ge, Sn, Pb, Bi via Cleavage of E-X Bonds (X=N(SiMe3 )2 , OtBu) with an Iridium Hydride.

# publications[].label
Experimental and computational evidence for a boron-assisted, sigma-bond metathesis pathway for alkane borylation.

# publications[].label
USE OF SPIN-ORBIT-COUPLING IN INTERPRETATION OF PHOTOELECTRON-SPECTRA .1. APPLICATION TO SUBSTITUTED RHENIUM PENTACARBONYLS

# publications[].label
Carbon-hydrogen bond activation by a titanium neopentylidene complex

# publications[].label
Transition metal polyhydride complexes.: 9.: The effect of ligand - and -bonding on the H-Ta-H bond angle in six-coordinate tantalum(V) dihydride complexes

# publications[].label
Structural and spectroscopic features of mixed valent Fe(II)Fe(I) complexes and factors related to the rotated configuration of diiron hydrogenase.

# publications[].label
Theoretical Investigation of Linear Relationships between the Dihedral Torsion Angles and Diosmium Bond Distances in Diosmium Sawhorse Complexes.

# publications[].label
Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: models of the iron-iron hydrogenase enzyme active site.

# publications[].label
LOCALIZED ION STATES IN THE VALENCE PHOTOELECTRON-SPECTRA OF MIXED-METAL CARBONYL SULFIDE CLUSTERS

# publications[].label
Density functional theory study of the reaction mechanism for competitive carbon-hydrogen and carbon-halogen bond activations catalyzed by transition metal complexes.

# publications[].label
COMP 30-Dehydrogenation of ammonia-borane catalyzed by N-heterocyclic carbene nickel complexes: A DFT study

# publications[].label
GENERALIZED MOLECULAR-ORBITAL CALCULATIONS ON THE GROUND AND IONIC STATES OF (ETA-4-CYCLOBUTADIENE)TRICARBONYLIRON(0)

# publications[].label
BRIDGING CARBONYL BONDING IN COPPER-COMPOUNDS

# publications[].label
DIMOLYBDENUM - NATURE OF THE SEXTUPLE BOND

# publications[].label
Monomeric and oligomeric amine-borane sigma-complexes of rhodium. intermediates in the catalytic dehydrogenation of amine-boranes.

# publications[].label
FISCHER TROPSCH SYNTHESIS ON SUPPORTED METAL CLUSTERS.

# publications[].label
Theoretical studies of eight-coordinate cyclopentadienyl metal hydride systems.

# publications[].label
ELMO: Localized non-orthogonal orbital Hartree-Fock method for truly large systems.

# publications[].label
Unexpected -oxo five-member ring intermediates for oxygen atom transfer between osmium complexes

# publications[].label
Thermal decomposition pathways of hydroxylamine: theoretical investigation on the initial steps.

# publications[].label
ELECTRONIC-STRUCTURE OF METAL-CLUSTERS .4. PHOTOELECTRON-SPECTRA AND MOLECULAR-ORBITAL CALCULATIONS ON COBALT, IRON, RUTHENIUM, AND OSMIUM SULFIDE NONACARBONYL CLUSTERS

# publications[].label
CALCULATIONS OF THE GEOMETRIES OF TRANSITION-METAL COMPLEXES

# publications[].label
Monoiron hydrogenase catalysis: hydrogen activation with the formation of a dihydrogen, Fe-H(delta-)...H(delta+)-O, bond and methenyl-H4MPT+ triggered hydride transfer.

# publications[].label
Computational simulation of homeomorphic isomerism in phosphine macrobicycles: Topology, spectroscopy, and stability of in/out isomers

# publications[].label
Transition metal polyhydride complexes.: 11.: mechanistic studies of the cis to trans isomerization of the iridium(III) dihydride Ir(H)2(CO)L (L = C6H3(CH2P(H)2)2)

# publications[].label
TRANSITION-METAL POLYHYDRIDE COMPLEXES .2. THEORETICAL METHODS FOR THE DETERMINATION OF STABILITIES OF CLASSICAL AND NONCLASSICAL ISOMERS

# publications[].label
Exploring photochemical processes of [FeFe]-hydrogenase analogues using DFT and TDDFT methods

# publications[].label
Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings

# publications[].label
SYNTHESIS AND CRYSTAL-STRUCTURE OF BIS-(TRIPHENYLANTIMONY CATECHOLATE) HYDRATE - NEW SQUARE-PYRAMIDAL ANTIMONY(V) COMPOUND

# publications[].label
Modelling the peroxide intermediate of the enzyme MMO.

# publications[].label
Theoretical identification of the intermediates and the reaction mechanism in the carbon-hydrogen bond activation by the photochemically generated hydrotris(3,5-dimethylpyrazol-1-yl)borato carbonyl rhodium

# publications[].label
Linear semibridging carbonyls. 6. Structure and bonding in the dimers of 17-electron tantalum hexacarbonyl and tetracarbonyl diphosphine

# publications[].label
Structural and bonding trends in platinum-carbon clusters

# publications[].label
Facile P-C/C-H Bond-Cleavage Reactivity of Nickel Bis(diphosphine) Complexes.

# publications[].label
Kinetic C-H oxidative addition vs thermodynamic C-X oxidative addition of chlorobenzene by a neutral Rh(I) system. A density functional theory study.

# publications[].label
Water: new aspect of hydrogen bonding in the solid state.

# publications[].publisher
International Union of Crystallography (IUCr)

# publications[].label
Mechanistic insights into iridium-catalyzed asymmetric hydrogenation of dienes.

# publications[].label
Characterization of the active site of catalytically inactive forms of [NiFe] hydrogenases by density functional theory.

# publications[].label
ELECTRONIC-STRUCTURE OF MIXED-VALENCE IONS - ESCA AND MO CALCULATIONS ON [ETA-5-C5H5FE(CO)]2-MU-PH2P(CH2)NPPH2M+ (N = 1, 2 - M = 0, 1)

# publications[].label
Role of the chemically non-innocent ligand in the catalytic formation of hydrogen and carbon dioxide from methanol and water with the metal as the spectator.

# publications[].label
THEORETICAL-STUDY OF VIBRATIONAL INTERACTION COORDINATES AND PI-BONDING IN CHROMIUM HEXACARBONYL - COMPARISON WITH COBALT HEXACYANIDE AND NICKEL TETRACARBONYL

# publications[].label
Carbon monoxide induced reductive elimination of disulfide in an N-heterocyclic carbene (NHC)/thiolate dinitrosyl iron complex (DNIC).

# publications[].label
A NEW CLASS OF POLYMERS - STARBURST-DENDRITIC MACROMOLECULES

# publications[].label
Thermally stable homogeneous catalysts for alkane dehydrogenation

# publications[].label
Density functional modeling of an electrocatalyst for olefin purification

# publications[].label
AB-INITIO MOLECULAR-ORBITAL STUDY OF GEOMETRY OF INTERHALOGENS

# publications[].label
THEORETICAL STUDY OF GEOMETRY OF PH3, PF3 AND THEIR GROUND IONIC STATES

# publications[].label
Nickel-manganese sulfido carbonyl cluster complexes. synthesis, structure, and properties of the unusual paramagnetic complexes Cp2Ni2Mn(CO)3(mu 3-E)2, E = S, Se.

# publications[].label
Towards understanding of lanthanide-transition metal bonding: investigations of the first Ce-Fe bonded complex.

# publications[].label
REASSIGNMENT OF THE SATELLITES IN THE X-RAY PHOTOELECTRON-SPECTRA OF CHROMIUM HEXACARBONYL

# publications[].label
Self-assembly of dinitrosyl iron units into imidazolate-edge-bridged molecular squares: characterization including Mssbauer spectroscopy.

# publications[].label
Biomimetics of [NiFe]-Hydrogenase: Nickel- or Iron-Centered Proton Reduction Catalysis?

# publications[].label
PROBLEMS IN THE THEORETICAL STRUCTURE OF ORGANOMETALLIC MOLECULES - GENERALIZED MOLECULAR-ORBITAL, CONFIGURATION-INTERACTION CALCULATIONS ON FERROCENE

# publications[].label
Cobalt Pincer Complexes in Catalytic C-H Borylation: The Pincer Ligand Flips Rather Than Dearomatizes.

# publications[].label
Theoretical studies on reactions of transition-metal complexes.

# publications[].label
Generalized molecular orbital theory II (GMO2).

# publications[].label
Electrocatalytic Hydrogen Evolution and Oxidation with Rhenium Tris(thiolate) Complexes: A Competition between Rhenium and Sulfur for Electrons and Protons

# publications[].label
Density functional theory study of the mechanism for Ni(NHC)2 catalyzed dehydrogenation of ammonia-borane for chemical hydrogen storage

# publications[].label
Influence of metal ion on chelate-aryl stacking interactions

# publications[].label
Transition metal polyhydride complexes. 11. Mechanistic studies of the cis to trans isomerization of the Iridium(III) Dihydride Ir(H)<inf>2</inf>(CO)L (L = C<inf>6</inf>H<inf>3</inf>(CH<inf>2</inf>P(H)<inf>2</inf>)<inf>2</inf>)

# publications[].label
ELECTROCHEMICAL OXIDATION OF ORGANOMETALLIC COMPLEXES - CARBENE AND LEWIS BASE COMPLEXES OF CHROMIUM, MOLYBDENUM, AND TUNGSTEN CARBONYLS

# publications[].label
THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .3. THE ORIGIN OF THE DIFFERENCE IN THE BARRIER FOR THE KINETIC AND THERMODYNAMIC PRODUCTS FOR THE OXIDATIVE ADDITION OF DIHYDROGEN TO A SQUARE-PLANAR IRIDIUM COMPLEX

# publications[].label
Self-Assembled Nickel-4 Supramolecular Squares and Assays for HER Electrocatalysts Derived Therefrom.

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms .11. Migratory insertion of coordinated nitric oxide into cobalt-carbon bonds.

# publications[].label
Elucidating homeomorphic isomerism in macrobicycles of the pnictogen-series

# publications[].label
Measuring the internal energies of species emitted from hypervelocity nanoprojectile impacts on surfaces using recalibrated benzylpyridinium probe ions.

# publications[].label
Kinetic and Computational Analysis of CO Substitution in a Dinuclear Osmium Carbonyl Complex: Intersection between Dissociative and Dissociative-Interchange Mechanisms.

# publications[].label
Crystallographic evidence of a base-free uranium(IV) terminal oxo species.

# publications[].label
NONPARAMETERIZED MO CALCULATIONS OF LIGAND-BRIDGED M2 (CO)8 - (MU2 -X)2- TYPE DIMERS CONTAINING METAL-METAL INTERACTIONS - EVIDENCE FOR DICTATION OF STEREOCHEMISTRY BY ONE-ELECTRON AND 2-ELECTRON METAL-METAL SIGMA-TYPE BONDS

# publications[].label
Electrolyte solutions in liquid ammoniax. A cyclic voltammetric examination of electron transfer between solvated ruthenium(III) and ruthenium(II) cations, and anodic passivation of platinum electrodes

# publications[].label
Theoretical studies on the reaction mechanisms of the nickel-iron and iron only hydrogenases

# publications[].label
How nitrosyls soften first row transition metals for hydrogenase-inspired HER electrocatalysis: Mechanistic and computational studies

# publications[].label
Theoretical characterization of the reaction intermediates in a model of the nickel-iron hydrogenase of Desulfovibrio gigas

# publications[].label
THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .4. OXIDATIVE ADDITION OF DIHYDROGEN TO D8 SQUARE-PLANAR IRIDIUM COMPLEXES WITH TRANS PHOSPHINES

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms. 18. Catalytic transfer dehydrogenation of alkanes by an iridium(III) pincer complex. (vol 20, pg 2158, 2001)

# publications[].label
A reexamination of the propensities of amino acids towards a particular secondary structure: classification of amino acids based on their chemical structure.

# publications[].label
IR spectroelectrochemical study of the binding of carbon monoxide to the active site of Desulfovibrio fructosovorans Ni-Fe hydrogenase.

# publications[].label
Molybdenum Trihydride Complexes: Computational Determinations of Hydrogen Positions and Rearrangement Mechanisms.

# publications[].label
ELECTRONIC-STRUCTURE OF METAL DIMERS - PHOTOELECTRON-SPECTRA AND MOLECULAR-ORBITAL CALCULATIONS OF DICARBONYL-BRIDGED AND DINITROSYL-BRIDGED COBALT, RHODIUM, AND IRIDIUM CYCLOPENTADIENYL DIMERS

# publications[].label
Macrocyclic Complexes Derived from Four cis-L2 Pt Corners and Four Butadiynediyl Linkers; Syntheses, Electronic Structures, and Square versus Skew Rhombus Geometries.

# publications[].label
GENERALIZED MOLECULAR-ORBITAL CALCULATIONS ON TRANSITION-METAL DIOXYGEN COMPLEXES - MODELS FOR IRON AND COBALT PORPHYRINS

# publications[].label
THEORETICAL CALCULATION OF THE DETERMINING FACTORS FOR CHROMIUM-CHROMIUM BOND LENGTHS IN QUADRUPLY BONDED SYSTEMS

# publications[].label
Intriguing Aspects of Non-innocent Ligands in Transition Metal Complexes

# publications[].publisher
International Union of Crystallography (IUCr)

# publications[].label
Addition of ethylene to a -conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation.

# publications[].label
Fundamental properties of small molecule models of Fe-only hydrogenase: computations relative to the definition of an entatic state in the active site (vol 238, pg 255, 2003)

# publications[].label
Prediction of the geometries of simple transition metal polyhydride complexes by symmetry analysis

# publications[].label
TRANSITION-METAL POLYHYDRIDE COMPLEXES .7. CLASSICAL AND NONCLASSICAL STRUCTURES OF [REH4(CO)(PR(3))(3)](+)

# publications[].label
Redox active iron nitrosyl units in proton reduction electrocatalysis.

# publications[].label
THEORETICAL ELECTRON DEFORMATION DENSITY STUDIES ON CHROMIUM BENZENE TRICARBONYL

# publications[].label
CLUSTER SYNTHESIS .23. THE SYNTHESIS, STRUCTURE AND BONDING OF FE4(CO)10(MU-CO)(MU-4-S)2

# publications[].label
Computational Mechanistic Studies on Reactions of Transition Metal Complexes with Noninnocent Pincer Ligands: Arorriatization Dearomatization or Not

# publications[].label
GENERALIZED MOLECULAR-ORBITAL CALCULATIONS ON TRANSITION-METAL DIOXYGEN COMPLEXES - MODEL FOR MANGANESE PORPHYRIN

# publications[].label
Controlling O2 Reactivity in Synthetic Analogues of [NiFeS]- and [NiFeSe]-Hydrogenase Active Sites.

# publications[].label
Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes

# publications[].label
STRUCTURAL AND THEORETICAL-STUDIES ON THE ROLE OF MOLYBDENUM-CARBON TRIPLE BONDS AS 2 AND 4 ELECTRON-DONORS

# publications[].label
SILVER CLUSTERS IN ZEOLITES - FENSKE-HALL SELF-CONSISTENT FIELD MOLECULAR-ORBITAL CALCULATIONS

# publications[].label
Theoretical studies on the reaction mechanisms of the nickel-iron and iron-only hydrogenases.

# publications[].label
Synthesis, characterization, and electronic structures of a series of two-dimensional trimetallic cluster complexes, Ru3(CO)9(mu-SnPh2)3[Pt(PBu(t)3)]x, x = 0-3.

# publications[].label
TEMPERATURE AND SOLVENT DEPENDENCE OF SCALAR COUPLING-CONSTANTS IN SALTS OF TRANS-HFE(CO)3PR3-

# publications[].label
Full Conformational Analyses of the Ultrafast Isomerization in Penta-coordinated Ru(S2C2(CF3)2)(CO)(PPh3)2: One Compound, Two Crystal Structures, Three CO Frequencies, 24 Stereoisomers, and 48 Transition States.

# publications[].label
Allyl Ligand Reactivity in Tantalum(V) Compounds: Experimental and Computational Evidence for Allyl Transfer to the Formamidinate Ligand in fac-Ta(NMe2)3(1-allyl)[iPrNC(H)NiPr] via a Metallo-Claisen Rearrangement

# publications[].label
Density functional study of electron structure and chemical behavior in doubly acetylide-bridged binuclear group 4 metallocene complexes.

# publications[].label
Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: the case of nickel bis(dithiolene).

# publications[].label
THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .7. ABINITIO POTENTIAL-ENERGY SURFACES OF CO SUBSTITUTIONS ON 6-COORDINATE TRANS-W(CO)4(NO)CL AND RE(CO)5CL

# publications[].label
Comparison of Fenske-Hall and density functional calculations on polyoxometalate anion

# publications[].label
EXPLANATION OF THE GROUND-STATE FOR TICL2(DMPE)2, TICH32(DMPE)2 - WHY DOES TICL2(DMPE)2 HAVE A TRIPLET GROUND-STATE AND TI(CH3)2(DMPE)2 A SINGLET

# publications[].label
Mssbauer Spectroscopy and Theoretical Studies of Iron Bimetallic Complexes Showing Electrocatalytic Hydrogen Evolution.

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms. 20. Carbon-hydrogen and carbon-carbon bond activation of cyclopropane by cationic iridium(III) and neutral rhodium(I) and iridium(I) complexes

# publications[].label
Understanding Pd-Pd bond length variation in (PNP)Pd-Pd(PNP) dimers.

# publications[].label
The effect of -donor ligands on the H-M-H angle in Ta(OR)2(H)2PR3L.

# publications[].label
Theoretical studies on the reaction mechanisms of the nickel-iron and iron-only hydrogenases.

# publications[].label
On the assignment of the He I photoelectron spectrum of silicon tetrafluoride

# publications[].label
ABINITIO MOLECULAR-ORBITAL CALCULATIONS ON SQUARE-PYRAMIDAL IRON NITROSYLS - GEOMETRY AND ELECTRONIC-STRUCTURE OF [FENO]6, [FENO]7, AND [FENO]8 SYSTEMS

# publications[].label
NATURE OF METAL METAL INTERACTIONS IN SYSTEMS WITH BRIDGING LIGANDS .1. ELECTRONIC-STRUCTURE AND BONDING IN OCTACARBONYLDICOBALT

# publications[].label
STARBURST DENDRIMERS .3. THE IMPORTANCE OF BRANCH JUNCTION SYMMETRY IN THE DEVELOPMENT OF TOPOLOGICAL SHELL MOLECULES

# publications[].label
Structures and energetics of models for the active site of acetyl-coenzyme a synthase: role of distal and proximal metals in catalysis.

# publications[].label
Complexation of Astatine(III) with Ketones: Roles of NO3- Counterion and Exploration of Possible Binding Modes.

# publications[].label
Why can the anthraphos iridium(III) dihydride complex be an acceptorless and efficient catalyst for alkane dehydrogenation, a density functional study.

# publications[].label
Electronic and steric effects on molecular dihydrogen activation in [CpOsH4(L)]+ (L = PPh3, AsPh3, and PCy3).

# publications[].label
Theoretical study of the thermal decomposition of N,N-diacyl-N,N-dialkoxyhydrazines

# publications[].label
Generalized molecular orbital theory .2.

# publications[].label
Theoretical investigations of ruthenium catalyzed alkene hydrosilation.

# publications[].label
Factors affecting the structure of substituted tris(pyrazolyl)borate rhodium dicarbonyl complexes

# publications[].label
Raised cerebrospinal-fluid copper concentration in Parkinson's disease.

# publications[].label
Separation, speciation, and mechanism of astatine and bismuth extraction from nitric acid into 1-octanol and methyl anthranilate

# publications[].label
Platinum(II) alkyl complexes of chelating dibridgehead diphosphines P((CH2)n)3P (n = 14, 18, 22); facile cis/trans isomerizations interconverting gyroscope and parachute like adducts.

# publications[].label
Ab initio calculations of the geometry and vibrational frequencies of the triplet state of tungsten pentacarbonyl amine: A model for the unification of the preresonance Raman and the time-resolved infrared experiments

# publications[].label
Structure population in thiol-passivated gold nanoparticles

# publications[].label
HIGH-ENERGY PHOTOELECTRON SPECTROSCOPY OF TRANSITION-METAL COMPLEXES .1. BONDING IN SUBSTITUTED AND UNSUBSTITUTED FIRST ROW CARBONYLS

# publications[].label
THE POTENTIAL-ENERGY SURFACE OF XENON DICHLORIDE

# publications[].label
Structure and stability of palladium-carbon cations

# publications[].label
THEORETICAL-STUDIES OF BRIDGING-LIGAND EFFECTS IN QUADRUPLY BONDED DICHROMIUM(II) COMPOUNDS

# publications[].label
THEORETICAL STUDIES OF STRUCTURAL-CHANGES IN POLYENES COORDINATED TO TRANSITION-METAL FRAGMENTS

# publications[].label
Theoretical study of molybdenum oxotransferase model

# publications[].label
Binding of nitric oxide to first-transition-row metal cations: An ab initio study

# publications[].label
THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .1. CIS LABILIZATION IN CARBONYL SUBSTITUTION-REACTIONS OF HEXACOORDINATE CHROMIUM(0) AND MANGANESE(I) PENTACARBONYL COMPLEXES

# publications[].label
Laplacian of the electronic charge distribution in transition metal complexes: a progress report

# publications[].label
Urea decomposition facilitated by a urease model complex: a theoretical investigation.

# publications[].label
PHOTOELECTRON-SPECTRA OF SUBSTITUTED CHROMIUM, MOLYBDENUM, AND TUNGSTEN PENTACARBONYLS - RELATIVE PI ACCEPTOR AND SIGMA DONOR PROPERTIES OF VARIOUS PHOSPHINES AND PHOSPHITES

# publications[].label
Hemilabile bridging thiolates as proton shuttles in bioinspired H2 production electrocatalysts

# publications[].label
The Rich Structural Chemistry Displayed by the Carbon Monoxide as a Ligand to Metal Complexes

# publications[].label
THEORETICAL-STUDY OF THE DISSOCIATION OF A SINGLE CARBONYL FROM CHROMIUM HEXACARBONYL

# publications[].label
Electronic effects steer the mechanism of asymmetric hydrogenations of unfunctionalized aryl-substituted alkenes.

# publications[].label
Carbon-hydrogen and carbon-carbon bond activation of cyclopropane by a cationic iridium(III) complex, a theoretical study.

# publications[].label
Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations

# publications[].label
GENERALIZED MOLECULAR-ORBITAL THEORY - APPLICATION TO BORANE AND DIBORANE

# publications[].label
Prediction of the reactive intermediates in alkane activation by tris(pyrazolyl borate)rhodium carbonyl

# publications[].label
The reaction of electrophiles with models of iron-iron hydrogenase: A switch in regioselectivity

# publications[].label
Determination of copper binding sites in peptides containing basic residues: a combined experimental and theoretical study

# publications[].label
Modeling the active sites of metalloenzymes. 4. Predictions of the unready states of [NiFe] Desulfovibrio gigas hydrogenase from density functional theory.

# publications[].label
A reduced 2Fe2S cluster probe of sulfur-hydrogen versus sulfur-gold interactions.

# publications[].label
THEORETICAL-STUDY OF THE STEREOSELECTIVE OXIDATIVE ADDITION OF HY (Y=H,CL,SIR3) TO SQUARE-PLANAR IRX(CO)(DPPE) (X = CL, H)

# publications[].label
Computational investigation of the concerted dismutation of chlorite ion by water-soluble iron porphyrins.

# publications[].label
Carbon-Hydrogen Bond Activation in Hydridotris(pyrazolyl)borate Platinum(IV) Complexes: Comparison of Density Functionals, Basis Sets, and Bonding Patterns.

# publications[].label
Comparison of S-H bond vs. S-Au bond beyond the isolobal relationship between proton and gold-phosphine anion

# publications[].label
Trigger mechanism for the catalytic hydrogen activation by monoiron (iron-sulfur cluster-free) hydrogenase.

# publications[].label
TRANSITION-METAL POLYHYDRIDE COMPLEXES .5. COMPLEXES WITH A CYCLOPENTADIENYL LIGAND

# publications[].label
UNUSUAL ATTRACTIVE INTERACTIONS BETWEEN SELENIUM AND OXYGEN IN SELENOIMINOQUINONES

# publications[].label
SYNTHESIS OF [M(CO)4(PH2PCHRPPH2)] (M = CR, MO, OR W - R = COPH OR COC6H4ME-P) AND PHOTOCHEMICALLY INDUCED REACTIONS OF THE COMPLEX [W(CO)4(PH2PCH(COPH)PPH2)] - CRYSTAL-STRUCTURES OF THE COMPLEXES [W(CO)4(PH2POC(PH)=CHPPH2)] AND [W(CO)4(PPH2OH)(PPH2CH2COPH)]

# publications[].label
On the origin of apparently short carbon-carbon double bonds in transition-metal vinyl complexes

# publications[].label
Density functional theory applied to a difference in pathways taken by the enzymes cytochrome P450 and superoxide reductase: spin States of ferric hydroperoxo intermediates and hydrogen bonds from water.

# publications[].label
TRANSITION-METAL POLYHYDRIDE COMPLEXES .6. CPML6-NHN (N = 4-6) COMPLEXES

# publications[].label
HYDRIDE LOCATIONS AND BONDING STUDIES IN SOME SILYL POLYHYDRIDE RHENIUM COMPLEXES

# publications[].label
Factors affecting the structure of substituted tris(pyrazolyl)borato rhodium dicarbonyl complexes.

# publications[].label
AB-INITIO MOLECULAR-ORBITAL CALCULATIONS OF TRANSITION-METAL COMPLEXES .4. ELECTRONIC-STRUCTURE OF MN(CO)5H, MN(CO)5CH3, MN(CO)5CL AND MN(CO)5CN

# publications[].label
Rhodium silyl boryl hydride complexes: comparison of bonding and the rates of elimination of borane, silane, and dihydrogen.

# publications[].label
Perspective on The spectra and electronic structure of the tetrahedral ions MnO4, CrO4, and ClO4

# publications[].label
ABINITIO CALCULATION OF THE ELECTRON-DENSITY OF TETRAAZATETRAOXATRICYCLOTETRADECANE - AN EXPLANATION FOR THE DEFICIENCY OF CHARGE-DENSITY IN CERTAIN COVALENT BONDS

# publications[].label
Reactivity of Methyl Diruthenium Complexes with CO and Bipyridine Ligands

# publications[].label
Modeling intermediate Q in the catalytic cycle of methane monooxygenase (MMO).

# publications[].label
Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Center

# publications[].label
DONOR PROPERTIES OF TRIPHENYLANTIMONY DIHALIDES - PREPARATION AND CRYSTAL-STRUCTURES OF PH3SBCL2.SBCL3 AND [PH3SBCL][SBCL6]

# publications[].label
Pseudo second-order Jahn-Teller effects and symmetry considerations in transition metal polyhydride complexes

# publications[].label
INOR 373-Density functional calculations on the structure and reaction of metal dithiolene complexes

# publications[].label
TRANSITION-METAL POLYHYDRIDE COMPLEXES - A THEORETICAL VIEW

# publications[].label
Analysis of a pentacoordinate iron dicarbonyl as synthetic analogue of the Hmd or mono-iron hydrogenase active site.

# publications[].label
Mechanism of electrocatalytic hydrogen production by a di-iron model of iron-iron hydrogenase: a density functional theory study of proton dissociation constants and electrode reduction potentials.

# publications[].label
PROBLEMS IN THE THEORETICAL DESCRIPTION OF METAL METAL MULTIPLE BONDS OR HOW I LEARNED TO HATE THE ELECTRON CORRELATION-PROBLEM

# publications[].label
PHOTOELECTRON STUDIES OF BORON-COMPOUNDS .4. EXPERIMENTAL AND THEORETICAL STUDIES OF DIBORON TETRACHLORIDE AND DIBORON TETRAFLUORIDE

# publications[].label
Ambidentate thiocyanate and cyanate ligands in dinitrosyl iron complexes.

# publications[].label
Basis sets for transition metals: Optimized outer p functions.

# publications[].label
Generalized Molecular Orbital Theory: Ground State and Ionization Potentials of Water and Dinitrogen

# publications[].label
Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations.

# publications[].publisher
International Union of Crystallography (IUCr)

# publications[].label
Superloading of tin ligands into rhodium and iridium carbonyl cluster complexes.

# publications[].label
TRANSITION-METAL POLYHYDRIDE COMPLEXES .4. HIGHLY STABLE NONCLASSICAL ISOMERS WITH OCTAHEDRAL STRUCTURES

# publications[].label
Fundamental properties of small molecule models of Fe-only hydrogenase: computations relative to the definition of an entatic state in the active site

# publications[].label
Construction of Amyloid PDB Files Database

# publications[].label
Potential hydrogen bottleneck in nickel-iron hydrogenase.

# publications[].label
LINEAR SEMIBRIDGING CARBONYLS .2. HETEROBIMETALLIC COMPLEXES CONTAINING A COORDINATIVELY UNSATURATED LATE TRANSITION-METAL CENTER

# publications[].label
Photoreversible multiple additions of hydrogen to a highly unsaturated platinum-rhenium cluster complex.

# publications[].label
Theoretical studies of inorganic and-organometallic reaction mechanisms. 15. Catalytic alkane dehydrogenation by iridium(III) complexes

# publications[].label
Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets

# publications[].label
THEORETICAL-STUDIES ON THE STABILITY OF M8C12 CLUSTERS

# publications[].label
Flexible Zirconium Metal-Organic Frameworks as Bioinspired Switchable Catalysts.

# publications[].label
An ab initio study of the state-specific chemistry of the reaction of iron(I) with nitric oxide

# publications[].label
Role of High-Spin Species and Pendant Amines in Electrocatalytic Alcohol Oxidation by a Nickel Phosphine Complex

# publications[].label
A model for the unification of the preresonance Raman and the time-resolved infrared experiments of tungsten pentacarbonyl amine.

# publications[].label
The theoretical transition state structure of a model complex bears a striking resemblance to the active site structure of DMSO reductase

# publications[].label
Carbon-hydrogen bond activation in cyclopentadienyl dimethyl tungsten nitrosyl and carbonyl

# publications[].label
Density-functional study of electron structure and chemical behavior in doubly acetylide-bridged binuclear group 4 metellocene complexes.

# publications[].label
THEORETICAL-STUDY OF THE NATURE OF THE (ETA-5-CYCLOPENTADIENYL) DICARBONYLIRON ARENE BOND - SIGNIFICANCE OF THE PI INTERACTION

# publications[].label
High-spin Ni(II), a surprisingly good structural model for [NiFe] hydrogenase.

# publications[].label
A new mechanism for the conversion of transition metal azides to imido complexes.

# publications[].label
A capable bridging ligand for Fe-only hydrogenase: density functional calculations of a low-energy route for heterolytic cleavage and formation of dihydrogen.

# publications[].label
Mechanism of water splitting and oxygen-oxygen bond formation by a mononuclear ruthenium complex.

# publications[].label
ELECTROLYTE-SOLUTIONS IN LIQUID-AMMONIA .9. ELECTRODEPOSITION AND ELECTRODISSOLUTION OF METALS FROM THEIR SALTS

# publications[].label
PHOTOCHEMICALLY INDUCED CHELATE RING EXPANSION AND HYDROLYSIS REACTIONS - X-RAY CRYSTAL-STRUCTURES OF [W(PPH2OC(PH)=CHPPH2)(CO)4] AND [W(PPH2OH)(PPH2CH2COPH)(CO)4]

# publications[].label
Density functional study on cyclopentadienyl ring-slippage in substitution reactions of transition metal complexes.

# publications[].label
STRUCTURE AND BONDING IN CYCLIC TETRAMERIC SELENIUM NITROGEN AND PHOSPHORUS NITROGEN SYSTEMS - A COMPARATIVE VIEW

# publications[].label
VALENCE SHELL ELECTRON PAIR REPULSIONS AND PAULI EXCLUSION PRINCIPLE

# publications[].label
Theoretical studies of inorganic and organometallic reaction mechanisms .10. Reversal in stability of rhodium and iridium eta(2)-ethene and hydridovinyl complexes

# publications[].label
De Novo design in organometallic chemistry: stabilizing iridium(V)

# publications[].label
Nickel-Borolide Complexes and Their Complex Electronic Structure.

# publications[].label
How electron flow controls the thermochemistry of the addition of olefins to nickel dithiolenes: predictions by density functional theory.

# publications[].label
A STUDY OF CATALYSTS DERIVED FROM SUPPORTED COBALT CARBONYL CLUSTERS - CARBON-MONOXIDE HYDROGENATION AND XPS ANALYSIS

# publications[].label
ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPLEXES CONTAINING ORGANIC LIGANDS .1. LOW AND HIGH-ENERGY PHOTOELECTRON-SPECTRA AND AB-INITIO SCF-MO CALCULATIONS OF IRON TRICARBONYL BUTADIENE

# publications[].label
Tuning Reactivity of Bioinspired [NiFe]-Hydrogenase Models by Ligand Design and Modeling the CO Inhibition Process

# publications[].label
Invoking Side-Chain Functionality for the Mediation of Regioselectivity during Ring-Opening Polymerization of Glucose Carbonates.

# publications[].label
Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings.

# publications[].label
BRIDGING LIGAND EFFECTS IN QUADRUPLY BONDED DICHROMIUM(II) COMPOUNDS

# publications[].label
Sulfur oxygenates of biomimetics of the diiron subsite of the [FeFe]-hydrogenase active site: properties and oxygen damage repair possibilities.

# publications[].label
Revealing and predicting the stability of PtII-containing molecular gyroscope isomers

# publications[].label
THEORETICAL CALCULATION OF THE DETERMINING FACTORS FOR CHROMIUM-CHROMIUM BOND LENGTHS IN QUADRUPLY BONDED SYSTEMS

# publications[].label
CHARGE-DENSITIES IN SIMPLE MOLECULES AND METAL-COMPLEXES

# publications[].label
A theoretical study of the primary oxo transfer reaction of a dioxo molybdenum(VI) compound with imine thiolate chelating ligands: a molybdenum oxotransferase analogue.

# publications[].label
SEMIQUANTITATIVE MODEL OF SPIN-ORBIT-COUPLING IN DOUBLET STATES AND ITS APPLICATION TO PHOTOELECTRON-SPECTRA OF DIATOMIC HALOGENS

# publications[].label
On the behavior of alpha,beta-unsaturated thioaldehydes and thioketones in the Diels-Alder reaction.

# publications[].label
Origins of the selectivity for borylation of primary over secondary C-H bonds catalyzed by Cp*-rhodium complexes.

# publications[].label
Inside Back Cover: Flexible Zirconium MetalOrganic Frameworks as Bioinspired Switchable Catalysts (Angew. Chem. Int. Ed. 36/2016)

# publications[].label
A computational study of hydrogen bonding motifs in halide, tetrafluoroborate, hexafluorophosphate, and tetraarylborate salts of chiral cationic ruthenium and cobalt guanidinobenzimidazole hydrogen bond donor catalysts; acceptor properties of the "BArf' anion

# publications[].label
Ab initio calculations on complexes of alkanes and fluoroalkanes with W(CO)(5).

# publications[].label
THEORETICAL-STUDIES OF BRIDGING-LIGAND EFFECTS IN QUADRUPLY BONDED DICHROMIUM(II) COMPOUNDS .3. THE 1ST COMPLETE GEOMETRY OPTIMIZATIONS OF TRANSITION-METAL DIMER COMPLEXES

# publications[].label
Bimetallic cluster complexes: the synthesis, structures, and bonding of ruthenium carbonyl cluster complexes containing palladium and platinum with the bulky tri-tert-butyl-phosphine ligand.

# publications[].label
Hydrogen-substituted osmium silylene complexes: effect of charge localization on catalytic hydrosilation.

# publications[].label
Theoretical thermochemistry: Ab initio heat of formation for hydroxylamine

# publications[].label
Study of stacking interactions between benzene and cyclohexane

# publications[].label
Oxygen uptake in complexes related to [NiFeS]- and [NiFeSe]-hydrogenase active sites.

# researcherOn[].label
SusChEM: Theoretical Studies of Inorganic, Organometallic, and Bioinorganic Systems

# researcherOn[].awardedBy.label
National Science Foundation - (Arlington, Virginia, United States)

# researcherOn[].label
Theoretical Studies of Inorganic, Organometallic, and Bioinorganic Systems

# researcherOn[].awardedBy.label
National Science Foundation - (Arlington, Virginia, United States)

# researcherOn[].awardedBy.label
Qatar National Research Fund - (Doha, Qatar)

# researcherOn[].label
Investigation of interactions responsible for amyloid formation in various diseases

# researcherOn[].awardedBy.label
Qatar National Research Fund - (Doha, Qatar)

# streetAddress
Texas A&M University; Chemistry Department; 3255 TAMU

# etdChairOf[].label
Pitts, Amanda (2013-08). Computational Studies of the Electronic Structures and Mechanisms of Late Transition Metal Systems. Doctoral Dissertation.

# etdChairOf[].label
Vastine, Benjamin Alan (2009-05). Understanding mechanisms for C-H bond activation. Doctoral Dissertation.

# etdChairOf[].label
Xu, Zhenggang (2014-07). Structures and Reactivity of Transition-Metal Compounds Featuring Metal-Ligand Multiple Bonds. Doctoral Dissertation.

# etdChairOf[].label
Kritikou, Stella (2014-02). Theoretical Investigation of Iridium (II) Sulfides Ir2(u-S)2(PH3)4 AND Ir2(u-S)2(PPh3)4. Master's Thesis.

# etdChairOf[].label
Surawatanawong, Panida (2010-07). Theoretical Studies of Structures and Mechanisms in Organometallic and Bioinorganic Chemistry: Heck Reaction with Palladium Phosphines, Active Sites of Superoxide Reductase and Cytochrome P450 Monooxygenase, and Tetrairon Hexathiolate Hydrogenase Model. Doctoral Dissertation.

# etdChairOf[].label
Guan, Yanfei (2018-07). Automating Quantum Mechanical Predictions of the Stereoselectivity of Asymmetric Reactions and Progress Toward Understanding the Packing of Curved Polycyclic Aromatic Hydrocarbons. Doctoral Dissertation.

# etdChairOf[].label
Tye, Jesse Wayne (2009-05). Explorations of iron-iron hydrogenase active site models by experiment and theory. Doctoral Dissertation.

# etdChairOf[].label
Ding, Shengda (2017-12). The Computational Modeling of Organometallic Compounds and Reactions Inspired By Hydrogenases. Doctoral Dissertation.