Thomas R. Cundari
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American chemist
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Thomas R. Cundarichemistry Degrees
Chemistry
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Computational Chemistry
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Inorganic Chemistry
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#180
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Chemistry
Thomas R. Cundari's Degrees
- PhD Chemistry University of California, Berkeley
- Bachelors Chemistry University of California, Berkeley
Why Is Thomas R. Cundari Influential?
(Suggest an Edit or Addition)According to Wikipedia, Thomas R. Cundari is regents professor of chemistry at the University of North Texas and co-director of the Center for Advanced Scientific Computing and Modeling . Career Dr. Cundari received his B.S. in 1986 from Pace University in New York City and his Ph.D. in 1990 from the University of Florida. From 1990–1991 he was a postdoctoral fellow at North Dakota State University. After serving 11 years on the faculty at the University of Memphis, Dr. Cundari joined the UNT faculty in Fall, 2002.
Thomas R. Cundari's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Effective core potential methods for the lanthanides (1993) (922)
- Copper-nitrene complexes in catalytic C-H amination. (2008) (266)
- Studies of low-coordinate iron dinitrogen complexes. (2006) (239)
- CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis (2012) (225)
- The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods. (2006) (225)
- Metal effect on the supramolecular structure, photophysics, and acid-base character of trinuclear pyrazolato coinage metal complexes. (2005) (218)
- Stepwise reduction of dinitrogen bond order by a low-coordinate iron complex. (2001) (166)
- Ru(II) catalysts supported by hydridotris(pyrazolyl)borate for the hydroarylation of olefins: reaction scope, mechanistic studies, and guides for the development of improved catalysts. (2009) (155)
- The reactivity patterns of low-coordinate iron-hydride complexes. (2008) (144)
- A two-coordinate nickel imido complex that effects C−H amination. (2011) (137)
- Catalytic C-H amination with unactivated amines through copper(II) amides. (2010) (135)
- Quantitative computational thermochemistry of transition metal species. (2007) (130)
- Electronically unsaturated three-coordinate chloride and methyl complexes of iron, cobalt, and nickel. (2002) (129)
- Reaction of Cu(I) with dialkyl peroxides: Cu(II)-alkoxides, alkoxy radicals, and catalytic C-H etherification. (2012) (124)
- The correlation-consistent composite approach: application to the G3/99 test set. (2006) (116)
- Selectivity and mechanism of hydrogen atom transfer by an isolable imidoiron(III) complex. (2011) (110)
- Computational studies of transition metal-main group multiple bonding. (2000) (110)
- Computational Organometallic Chemistry (2001) (109)
- An intermediate neglect of differential overlap model for second-row transition metal species (1991) (105)
- Coordination-number dependence of reactivity in an imidoiron(III) complex. (2006) (102)
- Group-transfer reactions of nickel-carbene and -nitrene complexes with organoazides and nitrous oxide that form new C=N, C=O, and N=N bonds. (2009) (99)
- C-H functionalization reactivity of a nickel-imide. (2012) (97)
- A versatile tripodal Cu(I) reagent for C-N bond construction via nitrene-transfer chemistry: catalytic perspectives and mechanistic insights on C-H aminations/amidinations and olefin aziridinations. (2014) (92)
- Experimental and Computational Studies of Ruthenium(II)-Catalyzed Addition of Arene C-H Bonds to Olefins (2004) (88)
- Cobalt-dinitrogen complexes with weakened N-N bonds. (2009) (87)
- Reviews in Computational Chemistry, Reviews in Computational Chemistry (2007) (86)
- Iron-Catalyzed Homogeneous Hydrogenation of Alkenes under Mild Conditions by a Stepwise, Bifunctional Mechanism (2016) (86)
- Towards the intrinsic error of the correlation consistent Composite Approach (ccCA) (2009) (86)
- Transition Metal Imido Complexes (1992) (85)
- Accurate thermochemistry for transition metal complexes from first-principles calculations. (2009) (85)
- A masked two-coordinate cobalt(I) complex that activates C-F bonds. (2011) (84)
- Principal Resonance Contributors to High-Valent, Transition-Metal Alkylidene Complexes (1991) (83)
- Evidence for the net addition of arene C-H bonds across a Ru(II)-hydroxide bond. (2005) (81)
- Rational design of macrometallocyclic trinuclear complexes with superior pi-acidity and pi-basicity. (2008) (81)
- Reversible Beta-Hydrogen Elimination of Three-Coordinate Iron(II) Alkyl Complexes: Mechanistic and Thermodynamic Studies (2004) (80)
- Three-coordinate terminal imidoiron(III) complexes: structure, spectroscopy, and mechanism of formation. (2010) (80)
- Copper(II) anilides in sp³ C-H amination. (2014) (79)
- Utility of the semiempirical INDO/1 method for the calculation of the geometries of second-row transition-metal species (1990) (78)
- Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes. (2003) (78)
- Comparative reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): impact of ancillary ligand l on activation of carbon-hydrogen bonds including catalytic hydroarylation and hydrovinylation/oligomerization of ethylene. (2007) (76)
- A T-shaped three-coordinate nickel(I) carbonyl complex and the geometric preferences of three-coordinate d9 complexes. (2005) (76)
- A priori assessment of the stereoelectronic profile of phosphines and phosphites. (2003) (74)
- Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets. (2009) (73)
- Synthesis and characterization of the gold(I) tris(ethylene) complex [Au(C2H4)3][SbF6]. (2008) (71)
- Calculation of a Methane C-H Oxidative Addition Trajectory: Comparison to Experiment and Methane Activation by High-Valent Complexes (1994) (71)
- A rhodium catalyst for single-step styrene production from benzene and ethylene (2015) (71)
- Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X-H Activation (X = H or C) (2004) (70)
- Carbon-hydrogen bond activation by titanium imido complexes. Computational evidence for the role of alkane adducts in selective C-H activation (2002) (69)
- Chemistry surrounding monomeric copper(I) methyl, phenyl, anilido, ethoxide, and phenoxide complexes supported by N-heterocyclic carbene ligands: reactivity consistent with both early and late transition metal systems. (2006) (69)
- Intertrimer and intratrimer metallophilic and excimeric bonding in the ground and phosphorescent States of trinuclear coinage metal pyrazolates: a computational study. (2006) (69)
- Mechanistic studies of ethylene hydrophenylation catalyzed by bipyridyl Pt(II) complexes. (2011) (68)
- Activation of carbon-hydrogen bonds and dihydrogen by 1,2-CH-addition across metal-heteroatom bonds. (2013) (66)
- Activation of carbon-hydrogen bonds via 1,2-addition across M-X (X = OH or NH(2)) bonds of d(6) transition metals as a potential key step in hydrocarbon functionalization: a computational study. (2007) (65)
- Symmetry and geometry considerations of atom transfer: deoxygenation of (silox)3WNO and R3PO (R = Me, Ph, (t)Bu) by (silox)3M (M = V, NbL (L = PMe3, 4-picoline), Ta; silox = (t)Bu3SiO). (2003) (64)
- Palladium-Catalyzed C−H Activation/C−N Bond Formation Reactions: DFT Study of Reaction Mechanisms and Reactive Intermediates (2010) (64)
- Effective core potential studies of transition metal bonding, structure and reactivity (1996) (60)
- Hydrogen-deuterium exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and deuterated arene solvents: evidence for metal-mediated processes. (2006) (59)
- Unusual electronic features and reactivity of the dipyridylazaallyl ligand: characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2. (2009) (57)
- Cooperativity between low-valent iron and potassium promoters in dinitrogen fixation. (2012) (56)
- DFT Study of the Ethylene Hydroformylation Catalytic Cycle Employing a HRh(PH3)2(CO) Model Catalyst (2001) (54)
- Intramolecular Hydroalkoxylation and Hydroamination of Alkynes Catalyzed by Cu(I) Complexes Supported by N-Heterocyclic Carbene Ligands (2012) (53)
- Inter- and Intramolecular Experimental and Calculated Equilibrium Isotope Effects for (silox)₂(ᵗBu₃SiND)TiR + RH (silox = ᵗBu₃SiO): Inferred Kinetic Isotope Effects for RH/D Addition to Transient (silox)₂Ti=NSiᵗBu₃ (2000) (53)
- Ligand Lone-Pair Influence on Hydrocarbon C-H Activation. A Computational Perspective (2010) (51)
- Spin Crossover during β-Hydride Elimination in High-Spin Iron(II)– and Cobalt(II)–Alkyl Complexes (2013) (50)
- Computational study of methane C-H activation by first-row late transition metal L(n)M=E (M: Fe, Co, Ni) complexes. (2010) (49)
- Design of a Propane Ammoxidation Catalyst Using Artificial Neural Networks and Genetic Algorithms (2001) (49)
- Methane activation by group IVB imido complexes (1992) (49)
- High-valent transition-metal alkylidene complexes : effect of ligand and substituent modification (1992) (49)
- Effective core potential studies of lanthanide complexes (1995) (49)
- Bonding and structure of copper nitrenes. (2008) (49)
- Theoretical investigations of olefin metathesis catalysts (1992) (47)
- Six-, Five-, and Four-Coordinate Ruthenium(II) Hydride Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Characterization, Fundamental Reactivity, and Catalytic Hydrogenation of Olefins, Aldehydes, and Ketones (2009) (46)
- Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus−Carbon Bond Forming Reactions (2009) (46)
- Computational Study of Methane Activation by TpRe(CO)2 and CpRe(CO)2 with a Stereoelectronic Comparison of Cyclopentadienyl and Scorpionate Ligands (2003) (46)
- Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph (2008) (45)
- First-principle study of structure and stability of nickel carbides (2010) (45)
- A biomimetic pathway for vanadium-catalyzed aerobic oxidation of alcohols: evidence for a base-assisted dehydrogenation mechanism. (2012) (45)
- Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules. (2008) (45)
- C-C bond formation and related reactions at the CNC backbone in (smif)FeX (smif = 1,3-di-(2-pyridyl)-2-azaallyl): dimerizations, 3 + 2 cyclization, and nucleophilic attack; transfer hydrogenations and alkyne trimerization (X = N(TMS)2, dpma = (di-(2-pyridyl-methyl)-amide)). (2013) (44)
- Thermodynamics, kinetics, and mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) rearrangements (silox = tBu3SiO; M = Nb, Ta). (2005) (44)
- Carbon–Hydrogen Bond Activation, C–N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand (2014) (44)
- CO2-Formatics: How Do Proteins Bind Carbon Dioxide? (2009) (44)
- Iridium, Rhodium, and Ruthenium Catalysts for the “Aldehyde–Water Shift” Reaction (2014) (43)
- Monomeric thallium(I) complexes of fluorinated triazapentadienyl ligands. (2005) (43)
- Combined Experimental and Computational Study of TpRu{P(pyr)3}(NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C−H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins (2007) (42)
- Nature of the Transition Metal-Silicon Double Bond (1992) (42)
- Reactions of TpRu(CO) (NCMe) (Me) (Tp = Hydridotris(pyrazolyl)borate) with Heteroaromatic Substrates: Stoichiometric and Catalytic C-H Activation (2004) (41)
- Computational s-block thermochemistry with the correlation consistent composite approach. (2007) (41)
- Enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene: an experimental and computational re-evaluation. (2009) (40)
- Oxidation of alcohols by a six-coordinate ruthenium(IV)-oxo complex (1990) (40)
- Experimental and Computational Studies of the Ruthenium-Catalyzed Hydrosilylation of Alkynes: Mechanistic Insights into the Regio- and Stereoselective Formation of Vinylsilanes (2014) (39)
- Calculation of the enthalpies of formation for transition metal complexes (2005) (39)
- Thermal conduction analysis of layered functionally graded materials (2012) (39)
- Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: assessment of the correlation consistent composite approach (ccCA). (2006) (39)
- PtII-Catalyzed Ethylene Hydrophenylation: Influence of Dipyridyl Chelate Ring Size on Catalyst Activity and Longevity (2013) (39)
- Catalytic Hydroarylation of Ethylene Using TpRu(L)(NCMe)Ph (L = 2,6,7-Trioxa-1-phosphabicyclo[2,2,1]heptane): Comparison to TpRu(L′)(NCMe)Ph Systems (L′ = CO, PMe3, P(pyr)3, or P(OCH2)3CEt) (2012) (38)
- Carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations: a computational study on the impact of metal identity. (2012) (38)
- Copper-Catalyzed C(sp3 )-H Amidation: Sterically Driven Primary and Secondary C-H Site-Selectivity. (2019) (37)
- Synthetic approaches to (smif)2Ti (smif = 1,3-di-(2-pyridyl)-2-azaallyl) reveal redox non-innocence and C-C bond-formation. (2012) (37)
- Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes: Evidence for Reductive Elimination through Bimolecular Formation of Alkanes (2006) (37)
- N-Heterocyclic Carbene Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki–Heck Catalytic Cycles (2016) (37)
- Robust Fuzzy Principal Component Analysis (FPCA). A Comparative Study Concerning Interaction of Carbon-Hydrogen Bonds with Molybdenum-Oxo Bonds (2002) (35)
- BONDING AND STRUCTURE OF HEAVILY PI -LOADED COMPLEXES (1995) (35)
- Structural Dichotomy in Six-Coordinate d0 Complexes: Trigonal Prismatic (tBu3SiC⋮C)6Ta- and Octahedral (tBu3SiC⋮C)6M2- (M = Zr, Hf) (1998) (34)
- Control of Olefin Hydroarylation Catalysis via a Sterically and Electronically Flexible Platinum(II) Catalyst Scaffold (2013) (34)
- Reactivity of Hydrogen on and in Nanostructured Molybdenum Nitride: Crotonaldehyde Hydrogenation (2016) (34)
- An Effective Core Potential Study of Transition-Metal Chalcogenides. 1. Molecular Structure (1994) (34)
- Olefin substitution in (silox)3M(olefin) (silox = (t)Bu3SiO; M = Nb, Ta): the role of density of states in second vs third row transition metal reactivity. (2008) (34)
- Redox activation of alkene ligands in platinum complexes with non-innocent ligands. (2009) (34)
- Elusive Terminal Copper Arylnitrene Intermediates. (2017) (34)
- Non-redox Oxy-Insertion via Organometallic Baeyer–Villiger Transformations: A Computational Hammett Study of Platinum(II) Complexes (2011) (33)
- Oxyfunctionalization with Cp*Ir(III)(NHC)(Me)(Cl) with O₂: identification of a rare bimetallic Ir(IV) μ-oxo intermediate. (2015) (33)
- Flavin-catalyzed insertion of oxygen into rhenium-methyl bonds. (2012) (33)
- Iron and chromium complexes containing tridentate chelates based on nacnac and imino- and methyl-pyridine components: triggering C-X bond formation. (2014) (32)
- Ab initio study of the molecular and electronic structure of CoCH2+ and of the reaction mechanism of CoCH2+ + H2 (1993) (32)
- Deoxygenations of (silox)3WNO and R3PO by (silox)3M (M = V, Ta) and (silox)3NbL (silox = tBu3SiO): Consequences of Electronic Effects (2001) (32)
- Methane activation by d0 and d2 imidos: effects of d orbital occupation and comparison of [2 + 2] and oxidative addition (1993) (32)
- Evidence for strong tantalum-to-boron dative interactions in (silox)3Ta(BH3) and (silox)3Ta(eta2-B,Cl-BCl2Ph) (silox = tBu3SiO)1. (2007) (31)
- Mechanistic Studies of Single-Step Styrene Production Using a Rhodium(I) Catalyst. (2017) (31)
- MOLECULAR MECHANICS FORCE FIELD FOR PLATINUM COORDINATION COMPLEXES (1996) (31)
- Performance of the correlation consistent composite approach for transition states: a comparison to G3B theory. (2007) (31)
- A comparative study of the bonding in heteroatom analogues of benzene (1992) (31)
- Facile and Regioselective C–H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway (2013) (30)
- Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies (2007) (30)
- Function of Conserved Residues of Human Glutathione Synthetase (2004) (30)
- PtII-Catalyzed Hydrophenylation of α-Olefins: Variation of Linear/Branched Products as a Function of Ligand Donor Ability (2014) (30)
- Catalytic tuning of a phosphinoethane ligand for enhanced C-H activation. (2008) (30)
- Three-Coordinate Copper(II) Aryls: Key Intermediates in C-O Bond Formation. (2017) (29)
- Use of [SbF6]− to Isolate Cationic Copper and Silver Adducts with More than One Ethylene on the Metal Center (2013) (29)
- Methane Activation by Group VB Bis(imido) Complexes (1994) (29)
- Activation of sp3 carbon-hydrogen bonds by a ruthenium(II) complex and subsequent metal-mediated C-C and C-N bond formation. (2008) (29)
- A Dinitrogen Dicopper(I) Complex via a Mixed-Valence Dicopper Hydride. (2016) (29)
- Modified Embedded Atom Method Study of the Mechanical Properties of Carbon Nanotube Reinforced Nickel Composites (2010) (28)
- Kinetics of Substitution of Weakly Coordinating Nitrate by Chloride in (η5-Cp)Ru(CO)(ER3)ONO2 (ER3 = AsPh3, PPh3, P(p-anisyl)3, PPh2(o-anisyl), P(OPh)3) in Dichloromethane. (2001) (28)
- Density functional theory study of palladium‐catalyzed aryl‐nitrogen and aryl‐oxygen bond formation (2005) (28)
- Rare Examples of Fe(IV) Alkyl-Imide Migratory Insertions: Impact of Fe-C Covalency in (Me2IPr)Fe(═NAd)R2 (R = neoPe, 1-nor). (2017) (27)
- Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functional Theory with Single- and Multireference Correlation Consistent Composite Approaches. (2009) (27)
- Mechanism of hydrogenolysis of an iridium-methyl bond: evidence for a methane complex intermediate. (2013) (27)
- Single-electron oxidation of N-heterocyclic carbene-supported nickel amides yielding benzylic C–H activation (2013) (27)
- Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution (2000) (27)
- Coordination chemistry of 4-methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: preparation and characterization of Ru(II) complexes. (2012) (27)
- Platinum(II)-Catalyzed Ethylene Hydrophenylation: Switching Selectivity between Alkyl- and Vinylbenzene Production (2013) (27)
- The butterfly dimer [(tBu3SiO)Cr]2(mu-OSitBu3)2 and its oxidative cleavage to (tBu3SiO)2Cr(=N-N=CPh2)2 and (tBu3SiO)2Cr=N(2,6-Ph2-C6H3). (2006) (27)
- Effective Core Potential Approaches to the Chemistry of the Heavier Elements (2007) (26)
- Enantioselective C-H Amination Catalyzed by Nickel Iminyl Complexes Supported by Anionic Bisoxazoline (BOX) Ligands. (2021) (26)
- PM3(tm) parameterization using genetic algorithms (2000) (26)
- Molecular and electronic structure of cyclic trinuclear gold(I) carbeniate complexes: insights for structure/luminescence/conductivity relationships. (2014) (26)
- Pt(II) and Pt(IV) amido, aryloxide, and hydrocarbyl complexes: synthesis, characterization, and reaction with dihydrogen and substrates that possess C-H bonds. (2011) (26)
- Pnictogen-hydride activation by (silox)3Ta (silox = (t)Bu3SiO); attempts to circumvent the constraints of orbital symmetry in N2 activation. (2010) (26)
- Understanding the Effect of Ancillary Ligands on Concerted Metalation–Deprotonation by (dmPhebox)Ir(OAc)2(H2O) Complexes: A DFT Study (2014) (26)
- Disproportionation of Gold(II) complexes. A density functional study of ligand and solvent effects. (2006) (25)
- PM3(tm) Analysis of Transition-Metal Complexes (1999) (25)
- Bidentate coordination of pyrazolate in low-coordinate iron(II) and nickel(II) complexes. (2006) (25)
- Reaction mechanism of the reverse water-gas shift reaction using first-row middle transition metal catalysts L'M (M = Fe, Mn, Co): a computational study. (2011) (25)
- Variable pathways for oxygen atom insertion into metal-carbon bonds: the case of Cp*W(O)2(CH2SiMe3). (2013) (25)
- Database Mining Using Soft Computing Techniques. An Integrated Neural Network-Fuzzy Logic-Genetic Algorithm Approach (2001) (25)
- Asymmetric Ring-Opening of Donor–Acceptor Cyclopropanes with Primary Arylamines Catalyzed by a Chiral Heterobimetallic Catalyst (2019) (24)
- Hydrophenylation of ethylene using a cationic Ru(II) catalyst: comparison to a neutral Ru(II) catalyst (2014) (24)
- Comparative Nitrene-Transfer Chemistry to Olefinic Substrates Mediated by a Library of Anionic Mn(II) Triphenylamido-Amine Reagents and M(II) Congeners (M = Fe, Co, Ni) Favoring Aromatic over Aliphatic Alkenes (2018) (24)
- Mechanistic Study of Oxy Insertion into Nickel-Carbon Bonds with Nitrous Oxide (2012) (24)
- Computational and Experimental Studies of Methyl Group Exchange between Palladium(II) Centers (2010) (24)
- Synthesis and characterization of (smif)2M(n) (n = 0, M = V, Cr, Mn, Fe, Co, Ni, Ru; n = +1, M = Cr, Mn, Co, Rh, Ir; smif =1,3-di-(2-pyridyl)-2-azaallyl). (2011) (24)
- Well-Defined Copper(I) Amido Complex and Aryl Iodides Reacting to Form Aryl Amines (2011) (23)
- Can semiempirical quantum mechanics be used to predict the spin state of transition metal complexes? An application of de novo prediction. (2002) (23)
- Genetic algorithm optimization of a molecular mechanics force field for technetium (2000) (23)
- Low coordinate, monomeric molybdenum and tungsten(III) complexes: structure, reactivity and calculational studies of (silox)3Mo and (silox)3ML (M = Mo, W; L = PMe3, CO; silox = (t)Bu3SiO). (2008) (22)
- Molybdenum and tungsten structural differences are dependent on ndz(2)/(n + 1)s mixing: comparisons of (silox)3MX/R (M = Mo, W; silox = (t)Bu3SiO). (2008) (22)
- Structural Analysis of Transition Metal -X Substituent Interactions. Toward the Use of Soft Computing Methods for Catalyst Modeling (2000) (22)
- Theoretical studies on the catalysis of the reverse water-gas shift reaction using first-row transition metal beta-diketiminato complexes. (2010) (22)
- Reactions of a Ru(II) Phenyl Complex with Substrates that Possess C-N or C-O Multiple Bonds: C-C Bond Formation, N-H Bond Cleavage, and Decarbonylation Reactions (2006) (22)
- Redox non-innocence permits catalytic nitrene carbonylation by (dadi)TiNAd (Ad = adamantyl) (2017) (22)
- Nitrene Insertion into C-C and C-H Bonds of Diamide Diimine Ligands Ligated to Chromium and Iron. (2015) (22)
- Sandwiched sodium and half-sandwiched copper carbonyl complexes featuring polyfluorinated tris(triazolyl)borate [HB(3,5-(CF(3))(2)Tz)(3)](-). (2009) (22)
- Hybrid QM/MM study of propene insertion into the RhH bond of HRh(PPh3)2(CO)(η2-CH2CHCH3): the role of the olefin adduct in determining product selectivity (2001) (22)
- Determination of the active site of Sphingobium chlorophenolicum 2,6-dichlorohydroquinone dioxygenase (PcpA) (2010) (21)
- METHANE ACTIVATION BY TRIS(IMIDO) COMPLEXES : THE EFFECT OF METAL, LIGAND AND D ORBITAL OCCUPATION (1995) (21)
- C-H activation by multiply bonded complexes with potentially noninnocent ligands: a computational study. (2013) (21)
- Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects (1998) (21)
- Reductive elimination of alkylamines from low-valent, alkylpalladium(II) amido complexes. (2012) (21)
- Reductive functionalization of a rhodium(III)-methyl bond by electronic modification of the supporting ligand. (2014) (21)
- Synthesis, structure, computational studies and magnetic properties of a ten-coordinate gadolinium(III) complex (1997) (21)
- C–H Bond Activation of Methane by PtII–N-Heterocyclic Carbene Complexes. The Importance of Having the Ligands in the Right Place at the Right Time (2012) (21)
- The Mechanism of N-N Double Bond Cleavage by an Iron(II) Hydride Complex. (2016) (21)
- Zinc(II)-Mediated Carbene Insertion into C-H Bonds in Alkanes. (2015) (20)
- Methane adducts of d0 transition metal imido complexes (1993) (20)
- Molecular orbital investigation of ruthenium-oxo-catalyzed epoxidations (1990) (20)
- N-Heterocyclic Carbenes of the Late Transition Metals: A Computational and Structural Database Study (2005) (20)
- Molecular Modeling of Vanadium−Oxo Complexes. A Comparison of Quantum and Classical Methods (1998) (20)
- Low-coordinate chromium siloxides: the "box" [Cr(mu-Cl)(mu-OSitBu3)]4, distorted trigonal [(tBu3SiO)3Cr][Na(benzene)] and [(tBu3SiO)3Cr][Na(dibenzo-18-c-6)], and trigonal (tBu3SiO)3Cr. (2005) (20)
- Gold-mediated expulsion of dinitrogen from organic azides. (2013) (19)
- Computational study of carbon–hydrogen bond deprotonation by alkali metal superbases (2013) (19)
- C-H activation of pyrazolyl ligands by Ru(II). (2014) (19)
- Complete methane-to-methanol catalytic cycle: A DFT study of oxygen atom transfer from N2O to late-row (MNi, Cu, Zn) β-diketiminate CH activation catalysts (2013) (19)
- Synthesis of the Five-Coordinate Ruthenium (II) Complexes [(PCP)Ru(CO)(L)][BAr'4] {PCP = 2,6-(CH2PtBu2)2 C6H3, BAr'4 = 3,5-(CF3)2C6H3, L= ɳ1-CICH2CI, ɳ 1-N2, or μ-Cl-Ru(PCP)(CO)}: Reactions with Phenyldiazomethane and Phenylacetylene (2005) (19)
- Computer-Aided Design of Metallopharmaceuticals: A Molecular Mechanics Force Field for Gadolinium Complexes (1995) (19)
- A quantum mechanics/molecular mechanics study of the steric influence of the PR3 spectator ligands on the energetics of ethylene insertion into the Rh–H bond of HRh(PR3)2(CO)(η2-CH2CH2) (2002) (19)
- Control of C-H Bond Activation by Mo-Oxo Complexes: pKa or Bond Dissociation Free Energy (BDFE)? (2017) (19)
- Carbon dioxide reduction by early metal compounds: A propensity for oxygen atom transfer (2011) (19)
- Decomposition Pathways for a Model TiN Chemical Vapor Deposition Precursor (1996) (19)
- Coinage metal-ethylene complexes supported by tris(pyrazolyl)borates: a computational study (2009) (18)
- Ruthenium(II)-Mediated Carbon-Carbon Bond Formation between Acetonitrile and Pyrrole: Combined Experimental and Computational Study (2005) (18)
- Structural and energetic analysis of gas-phase hydrated ammonium ions with relevance to the "anomalous" order in amine basicities (1989) (18)
- DFT Modeling of the Aldehyde–Water Shift Reaction with a Cationic Cp*Ir Catalyst (2015) (18)
- Silver(I) complexes of tris(pyrazolyl)borate ligands bearing six trifluoromethyl and three additional electron-withdrawing substituents. (2013) (18)
- Luminescence, structural, and bonding trends upon varying the halogen in isostructural aurophilic dimers. (2009) (18)
- Molecular orbital investigation of the oxidation of olefins by cis- and trans-ruthenium(VI)-dioxo complexes (1990) (18)
- Transition Metal Mediated C–H Activation and Functionalization: The Role of Poly(pyrazolyl)borate and Poly(pyrazolyl)alkane Ligands (2016) (18)
- Iron complexes derived from {nacnac-(CH2py)2}- and {nacnac-(CH2py)(CHpy)}n ligands: stabilization of iron(II) via redox noninnocence. (2014) (17)
- Fe(IV) alkylidenes are actually Fe(II), and a related octahedral Fe(II) “alkylidene” is a conjugated vinyl complex (2016) (17)
- Heterobimetallic Silver-Iron Complexes Involving Fe(CO)5 Ligands. (2017) (17)
- Octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) Oxidation States with Substrates that Possess Carbon-Hydrogen Bonds (2006) (17)
- DFT and QSAR Studies of Ethylene Polymerization by Zirconocene Catalysts (2019) (16)
- Solvent-Dependent Thermochemistry of an Iridium/Ruthenium H2 Evolution Catalyst. (2016) (16)
- Computational study of methane activation by mercury(II) complexes (1998) (16)
- Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods. Groups 11 and 12 Transition Metals (2005) (16)
- Olefin Insertion and Subsequent β-X Elimination from a Pentacoordinate Tantalum Complex. A Density Functional Theory Study (2003) (16)
- Synthesis, Photophysical Properties, and Computational Analysis of Di- and Tetranuclear Alkyne Complexes of Copper(I) Supported by a Highly Fluorinated Pyrazolate (2018) (16)
- Reductive Functionalization of a Rhodium(III)–Methyl Bond in Acidic Media: Key Step in the Electrophilic Functionalization of Methane (2014) (16)
- Strategies for designing a high-valent transition-metal silylidene complex (1992) (16)
- A computational study of metal-mediated decomposition of nitrene transfer reagents. (2009) (16)
- The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics (2009) (15)
- Synthesis and reactivity of [(silox)2Mo=NR]2Hg (R=tBu, tAmyl; silox=OSitBu3): unusual thermal stability and ready nucleophilic cleavage rationalized by electronic factors. (2007) (15)
- Net hydrogenation of Pt-NHPh bond is catalyzed by elemental Pt. (2010) (15)
- Carbon–hydrogen and carbon–heteroatom bond activation using iridium(I) complexes (2004) (15)
- Computational study of methane functionalization by a multiply bonded, Ni-bis(phosphine) complex (2007) (15)
- Computation of gas-phase enthalpies of formation with chemical accuracy: The curious case of 3-nitroaniline (2006) (15)
- Selective extraction of N2 from air by diarylimine iron complexes. (2013) (15)
- Computational Study of Methane C-H Activation by Diiminopyridine Nitride/Nitridyl Complexes of 3d Transition Metals and Main-Group Elements. (2018) (15)
- An Uncanny Dehydrogenation Mechanism: Polar Bond Control over Stepwise or Concerted Transition States. (2017) (15)
- Electronic and Charge-Transport Properties of the Au3(CH3N═COCH3)3 Crystal: A Density Functional Theory Study (2013) (14)
- Conversions of Ruthenium(III) Alkyl Complexes to Ruthenium(II) through Ru-Calkyl Bond Homolysis (2005) (14)
- Theoretical Study of Two Possible Side Reactions for Reductive Functionalization of 3d Metal–Methyl Complexes by Hydroxide Ion: Deprotonation and Metal–Methyl Bond Dissociation (2016) (13)
- Methane C-H Activation via 3d Metal Methoxide Complexes with Potentially Redox-Noninnocent Pincer Ligands: A Density Functional Theory Study. (2017) (13)
- Ru(II) Catalysts Supported by Hydridotris(pyrazolyl)borate for the Hydroarylation of Olefins: Reaction Scope, Mechanistic Studies, and Guides for the Development of Improved Catalysts (2009) (13)
- Rhenium-oxo-bis(acetylene) anions : structure, properties, and electronic structure. Comparison of Re-O bonding with that in other rhenium-oxo complexes (1994) (13)
- Theoretical study of reductive functionalization of methyl ligands of group 9 complexes supported by two bipyridyl ligands: A key step in catalytic hydrocarbon functionalization (2014) (13)
- First-Row Transition Metal and Lithium Pyridine-ene-amide Complexes Exhibiting N- and C-Isomers and Ligand-Based Activation of Benzylic C–H Bonds (2015) (13)
- Oxygen Atom Insertion into Iron(II) Phenyl and Methyl Bonds: A Key Step for Catalytic Hydrocarbon Functionalization (2014) (13)
- Molecular modeling of d- and f-block metal complexes (1998) (13)
- Effective core potential study of transition metal and lanthanide catalyzed hydrogen exchange (1993) (13)
- Computational Mechanistic Study of Electro-Oxidation of Ammonia to N2 by Homogenous Ruthenium and Iron Complexes. (2019) (13)
- Reactivity of TpRu(L)(NCMe)R (L = CO, PMe3; R = Me, Ph) systems with isonitriles : Experimental and computational studies toward the intra-and intermolecular hydroarylation of isonitriles (2007) (12)
- 3-center-4-electron bonding in [(silox)2Mo=NtBu]2(mu-Hg) controls reactivity while frontier orbitals permit a dimolybdenum pi-bond energy estimate. (2005) (12)
- Density functional theory study of oxygen-atom insertion into metal-methyl bonds of iron(II), ruthenium(II), and osmium(II) complexes: study of metal-mediated C-O bond formation. (2014) (12)
- Elimination and Activation of Methane and Larger Hydrocarbons (1996) (12)
- Impact of d-orbital occupation on metal-carbon bond functionalization. (2014) (12)
- Four-coordinate Mo(II) as (silox)2Mo(PMe3)2 and its W(IV) congener (silox)2HW(eta2-CH2PMe2)(PMe3) (silox = tBu3SiO). (2008) (12)
- A non-classical copper carbonyl on a tri-alkene hydrocarbon support. (2009) (12)
- Periodic and Molecular Modeling Study of Donor−Acceptor Interactions in (dbbpy)Pt(tdt)·TENF and [Pt(dbbpy)(tdt)]2·TENF (2010) (12)
- Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study (2013) (12)
- A structural and computational study of tetraaqua[2,6-diacetylpyridinebis-(semicarbazone)]-gadolinium(III) trinitrate (1993) (12)
- Modeling Intermolecular Effects on Nonlinear Optical Properties of Transition-Metal Complexes. An Effective Core Potential Study (2001) (12)
- DFT study of the reactivity of methane and dioxygen with d10-L2M complexes (2011) (11)
- Robust Fuzzy Principal Component Analysis (FPCA). A Comparative Study Concerning Interaction of Carbon—Hydrogen Bonds with Molybdenum—Oxo Bonds. (2003) (11)
- A molecular modeling study on the enantioselectivity of aryl alkyl ketone reductions by a NADPH-dependent carbonyl reductase (2007) (11)
- Protein‐based carbon capture: progress and potential (2012) (11)
- Prediction of bond dissociation energies using neural network, statistical, and quantum mechanical approaches (1998) (11)
- C–H Activation of Methane by Nickel–Methoxide Complexes: A Density Functional Theory Study (2018) (11)
- Experimental and Computational Investigation of the Aerobic Oxidation of a Late Transition Metal-Hydride. (2019) (11)
- De novo structural prediction of transition metal complexes: application to technetium. (2002) (11)
- A Comparison of Neural Networks versus Quantum Mechanics for Inorganic Systems (1997) (11)
- Oxidative Hydrophenylation of Ethylene Using a Cationic Ru(II) Catalyst: Styrene Production with Ethylene as the Oxidant (2017) (11)
- Heterolytic H-H and H-B Bond Cleavage Reactions of {(IPr)Ni(μ-S)}2. (2017) (11)
- Aqueous Hydricity from Calculations of Reduction Potential and Acidity in Water. (2016) (10)
- Computational Assessment of Counterion Effect of Borate Anions on Ethylene Polymerization by Zirconocene and Hafnocene Catalysts (2020) (10)
- A Rhodium Catalyst for Single‐Step Styrene Production from Benzene and Ethylene. (2015) (10)
- DFT study of group 8 catalysts for the hydrophenylation of ethylene: Influence of ancillary ligands and metal identity (2012) (10)
- DFT modeling of a methane-to-methanol catalytic cycle via Group 6 organometallics: The role of metal in determining the mode of C–H activation (2012) (10)
- Theoretical study of group transfer from multiply-bonded nickel complexes to ethylene (2006) (10)
- Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds (1997) (10)
- Intramolecular C-H Functionalization Followed by a [2σ + 2π] Addition via an Intermediate Nickel-Nitridyl Complex. (2019) (10)
- A PdIII Sulfate Dimer Initiates Rapid Methane Monofunctionalization by H Atom Abstraction (2020) (9)
- Copper‐Catalyzed C(sp 3 )−H Amidation: Sterically Driven Primary and Secondary C−H Site‐Selectivity (2019) (9)
- DFT study of substituent effects in the hydroxylation of methane and toluene mediated by an ethylbenzene dehydrogenase active site model (2018) (9)
- Reductive Elimination from Phosphine-Ligated Alkylpalladium(II) Amido Complexes To Form sp3 Carbon-Nitrogen Bonds. (2018) (9)
- Computational study of acetylene hydration by bio-inspired group six catalyst models (2018) (9)
- The role of the glycine triad in human glutathione synthetase. (2010) (9)
- Plasma modification of vanadium oxynitride surfaces: Characterization by in situ XPS experiments and DFT calculations. (2020) (9)
- Chemical and photophysical properties of AuI, AuII, AuIII, and AuI-dimer complexes (2005) (9)
- Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds (2019) (9)
- Methane Is the Best Substrate for C(sp3)–H Activation with Cp*(PMe3)Co(Me)(OTf): A Density Functional Theory Study (2015) (9)
- The electronic structure of transition metal disilene complexes (1994) (9)
- Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer (2011) (8)
- Competing amination and C-H arylation pathways in Pd/xantphos-catalyzed transformations of binaphthyl triflates: switchable routes to chiral amines and helicene derivatives. (2016) (8)
- Valine 44 and valine 45 of human glutathione synthetase are key for subunit stability and negative cooperativity. (2011) (8)
- Reviews in Computational Chemistry: Lipkowitz/Computational Chemistry (2005) (8)
- Novel transition metal multiple bonding-myth or reality? A computational study of boryl complexes (2003) (8)
- Interaction energies of CO2·amine complexes: effects of amine substituents. (2012) (8)
- Catalytic loop motion in human glutathione synthetase: A molecular modeling approach. (2007) (8)
- Ligand and substituent effects in methane activation by mercury(II) complexes (1998) (8)
- Reductive functionalization of 3d metal–methyl complexes: The greater importance of ligand than metal (2015) (8)
- PtII and RhIII Hydrocarbyl Complexes Bearing Coordinated Oxygen Atom Delivery Reagents (2013) (8)
- Conformational analysis of platinum antitumor drugs (1998) (7)
- Modeling Lanthanide Coordination Complexes. Comparison of Semiempirical and Classical Methods (1998) (7)
- Methane C-H bond activation by "naked" alkali metal imidyl and alkaline earth metal imide complexes. The role of ligand spin and nucleophilicity. (2013) (7)
- 5d Metal(IV) Imide Complexes. The Impact (or Lack Thereof) of d-Orbital Occupation on Methane Activation and Functionalization. (2017) (7)
- Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study (2007) (7)
- Nature of protein-CO2 interactions as elucidated via molecular dynamics. (2012) (7)
- Surface interactions of Au(I) cyclo-trimer with Au(111) and Al(111) surfaces: A computational study (2012) (7)
- Complexes of [(dadi)Ti(L/X)]m That Reveal Redox Non-Innocence and a Stepwise Carbene Insertion into a Carbon–Carbon Bond (2018) (7)
- Disparate reactivity from isomeric {Me 2 C(CH 2 N CHpy) 2 } and {Me 2 C(CH NCH 2 py) 2 } chelates in iron complexation (2014) (7)
- Carbon Dioxide Migration Pathways in Proteins. (2012) (7)
- Carbonhydrogen versus carbonheteroatom activation by a high-valent zirconium-imido complex (2006) (7)
- DFT study of the reaction of a two-coordinate iron(II) dialkyl complex with molecular oxygen. (2014) (7)
- Transition metal-catalyzed alkane dehydrogenation (1997) (7)
- H2 addition to (Me4PCP)Ir(CO): studies of the isomerization mechanism. (2018) (7)
- Effective core potential study of multiply bonded transition metal complexes of the heavier main group elements (1994) (7)
- Reductive Elimination to Form C(sp3)–N Bonds from Palladium(II) Primary Alkyl Complexes (2018) (6)
- Molecular Modeling of Catalysts and Catalytic Reactions (1998) (6)
- Gas-phase ligand exchange in a square-planar rhodium(I) complex proceeding by dissociative exchange: ESI FT-ICR MS and DFT evidence (2004) (6)
- Electronic causes of dissymmetry in side-on-bonded dioxygen complexes (1988) (6)
- Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery (2018) (6)
- Chemical bonding involving d-orbitals. (2013) (6)
- Gold‐Mediated Isomerization of Cyclooctyne to Ring Fused Olefinic Bicycles (2016) (6)
- Aspartate 458 of human glutathione synthetase is important for cooperativity and active site structure. (2011) (6)
- Modeling nonlinear optical properties of inorganic complexes. Counterion effects (1999) (6)
- Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO2 Binding Sites in Proteins (2010) (6)
- Density Functional Study of Methane Activation by Frustrated Lewis Pairs with Group 13 Trihalides and Group 15 Pentahalides and a Machine Learning Analysis of Their Barrier Heights (2020) (6)
- Oxy-functionalization of Group 9 and 10 transition metal methyl ligands: use of pyridine-based hemi-labile ligands. (2014) (6)
- Lewis Bases Trigger Intramolecular CH–Bond Activation: (tBu3SiO)2W=NtBu [rlhar2] (tBu3SiO)(κO,κC‐tBu2SiOCMe2CH2)HW=NtBu (2013) (6)
- Combined experimental and computational study of W(II), Ru(II), Pt(IV) and Cu(I) amine and amido complexes using 15N NMR spectroscopy (2009) (6)
- De novo prediction of the ground state structure of transition metal complexes using semiempirical and ab initio quantum mechanics. Coordination isomerism (2004) (6)
- Late transition‐metal multiple bonding: Platinum phosphinidenes and ruthenium alkylidenes (1997) (6)
- De novo prediction of ground state multiplicity and structural isomerism for transition metal complexes (2004) (5)
- Effect of Ancillary Ligands on Oxidative Addition of CH4 to Ta(III) Complexes Ta(OC2H4)3A (A = B, Al, CH, SiH, N, P): A Density Functional Theory Study (2017) (5)
- Methane Manifesto: A Theorist’s Perspective on Catalytic Light Alkane Functionalization (2017) (5)
- Reduced variational space analysis of methane adducts (1998) (5)
- Computational Study of Methane C–H Activation by Earth-Abundant Metal Amide/Aminyl Complexes (2017) (5)
- Thermodynamics of Confined Phases (2007) (5)
- Direct solution of the Schrödinger equation by a parallel genetic algorithm: Cases of an exactly solvable 2‐D interacting oscillator and the hydrogen atom (2003) (5)
- Dinitrogen activation by low-coordinate transition metal complexes (2011) (5)
- Cooperative Metal + Ligand Oxidative Addition and σ-Bond Metathesis: A DFT Study (2018) (5)
- Structure and Bonding of Palladium Oxos as Possible Intermediates in Metal−Carbon Oxy Insertion Reactions (2013) (5)
- Dispersion forces play a role in (Me2IPr)Fe([double bond, length as m-dash]NAd)R2 (Ad = adamantyl; R = neoPe, 1-nor) insertions and Fe-R bond dissociation enthalpies (BDEs). (2018) (5)
- Communication—Electrochemical Reduction of N2 to Ammonia by Vanadium Oxide Thin Films at Neutral pH: Oxophilicity and the NRR Reaction (2021) (5)
- A comparison of the Simmons-Smith reaction with carbenoids to nitrenoids and oxenoids (2015) (5)
- The activation and elimination of H2 by Zr complexes (1992) (5)
- Multiple Bonding Involving Late Transition Metals. The Case of a Silver-Oxo Complex. (1999) (5)
- The Role of Strong Electrostatic Interactions at the Dimer Interface of Human Glutathione Synthetase (2014) (5)
- Ru‐Oxo catalyzed epoxidations and the woodward–hoffmann rules (1989) (5)
- Density Functional Study of Oxygen Insertion into Niobium–Phosphorus Bonds: Novel Mechanism for Liberating P3– Synthons (2016) (5)
- Effect of Appended S-Block Metal Ion Crown Ethers on Redox Properties and Catalytic Activity of Mn-Nitride Schiff Base Complexes: Methane Activation. (2019) (5)
- Copper‐catalyzed phosphinidene transfer to ethylene, acetylene, and carbon monoxide: A computational study (2010) (5)
- Computational Analysis of Transition Metal-Terminal Boride Complexes. (2017) (5)
- ONIOM study of the active species in Pd–phosphine catalyzed coupling reactions (2003) (5)
- Direct Anti-Markovnikov Addition of Water to Olefin To Synthesize Primary Alcohols: A Theoretical Study. (2019) (5)
- DFT investigation of CF bond activation by a low-coordinate cobalt(I) complex (2017) (4)
- Importance of Nitrogen-Hydrogen Bond pKa in the Catalytic Coupling of Alkenes and Amines by Amidate Tantalum Complexes: A Computational Study. (2019) (4)
- A DFT Survey of the Effects of d‐Electron Count and Metal Identity on the Activation and Functionalization of C−H Bonds for Mid to Late Transition Metals (2017) (4)
- NO Coupling at Copper to cis-Hyponitrite: N2O Formation via Protonation and H-Atom Transfer. (2022) (4)
- Reviews in Computational Chemistry: Lipkowitz/Reviews in Computational Chemistry, Volume 22 (2006) (4)
- Reaction pathways for model II–VI precursors: A computational study (1999) (4)
- Unrealized concepts of masked alkylidenes in (PNP)FeXY systems and alternative approaches to LnXmFe(IV)=CHR (2020) (4)
- Periodic Trends in 3d Metal Mediated CO2 Activation (2013) (4)
- Effective core potential modeling of Group IVA-Group IVB chemical vapor deposition (1995) (4)
- Combined tight-binding/DFT investigation of the electronic structure of triimine-platinum(II)/TCNQ extended stacks (2009) (4)
- Synthesis, molecular structure and computational study of a ruthenium bis(thietane) complex (2001) (4)
- Nitrene Insertion into Aromatic and Benzylic C−H Bonds Catalyzed by Copper Complexes of Fluorinated Bis‐ and Tris(pyrazolyl)borates (2019) (4)
- Rhodocenium Complexes Bearing the 1,2,3-Tri-tert-butylcyclopentadienyl Ligand: Redox-Promoted Synthesis and Mechanistic, Structural and Computational Investigations (1998) (3)
- The curious case of mesityl azide and its reactivity with bpyNiEt2. (2014) (3)
- Computational Determination of pKa(C–H) in 3d Transition Metal-Methyl Complexes (2020) (3)
- A density functional theory study of novel catalysts for the “green” synthesis of aziridines (2016) (3)
- Electrocatalytic Reduction of Nitrogen to Ammonia: the Roles of Lattice O and N in Reduction at Vanadium Oxynitride Surfaces. (2021) (3)
- Oxidative Additions to Ti(IV) in [(dadi)4–]TiIV(THF) Involve Carbon–Carbon Bond Formation and Redox-Noninnocent Behavior (2019) (3)
- Computational Studies of Transition Metal—Main Group Multiple Bonding (2000) (3)
- Effect of Ancillary Ligands (A) on Oxidative Addition of CH4 to Rhenium(III) Complexes: A = B, Al, CH, SiH, N, and P Using MP2, CCSD(T), and MCSCF Methods. (2017) (3)
- Molecular Modeling of Vanadium Peroxides. (1997) (3)
- Revealing a Decisive Role for Secondary Coordination Sphere Nucleophiles on Methane Activation. (2020) (3)
- Substituent effects on methane activation and elimination by high-valent Zr complexes (1996) (3)
- Comparison of PdII vs RhI-catalyzed catalytic cycle for single step styrene production (2017) (3)
- Oxygen atom transfer energetics: assessment of the effect of method and solvent. (2006) (3)
- Synthesis, characterization, DFT calculations, and reactivity study of a nitrido-bridged dimeric vanadium(iv) complex. (2020) (3)
- DFT and TDDFT Study of the Reaction Pathway for Double Intramolecular C-H Activation and Functionalization by Iron, Cobalt, and Nickel-Nitridyl Complexes. (2021) (3)
- Is the Electrophilicity of the Metal Nitrene the Sole Predictor of Metal-Mediated Nitrene Transfer to Olefins? Secondary Contributing Factors as Revealed by a Library of High-Spin Co(II) Reagents. (2021) (3)
- The importance of secondary structure in determining CO2-protein binding patterns (2012) (3)
- Metal and Ligand Effects on Coordinated Methane pKa. Direct Correlation with the Methane Activation Barrier. (2020) (3)
- Formal oxo- and aza-[3 + 2] reactions of α-enaminones and quinones: a double divergent process and the roles of chiral phosphoric acid and molecular sieves† (2020) (3)
- Computational Analysis of Proton-Coupled Electron Transfer in Hydrotris(triazolyl)borate Mid–Late 3d and 4d Transition Metal Complexes (2019) (3)
- The Application of Modern Computational Chemistry Methods to Organometallic Systems (2007) (2)
- Chemistry of Advanced Materials. An Overview Edited by Leonard V. Interrante (Renssalaer Polytechnic Institute) and Mark J. Hampden-Smith (University of New Mexico). Wiley-VCH: New York. 1998. v + 580 pp. $89.95. ISBN 0-471-18590-6. (1999) (2)
- [Review] Chemistry of Advanced Materials: An Overview (1999) (2)
- Molecular Modeling of Vanadium Peroxides (1997) (2)
- Alkylation of Arenes Without Chelation Assistance: Transition Metal Catalysts with d6 Electron Configurations (2017) (2)
- Carbon(sp3)-nitrogen bond-forming reductive elimination from phosphine-ligated alkylpalladium(II) amide complexes: A DFT study (2019) (2)
- Au3-to-Ag3 coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength† (2020) (2)
- Oxidation of Alcohols by a Six-Coordinate Ru(IV)-O Complex. (1991) (2)
- Quantum modeling of the CVD of transition metal materials (1997) (2)
- A computational comparison of NiII and PtII hydrido-tris(pyrazolyl)borate supported hydroarylation catalysis (2012) (2)
- Synthesis, spectroscopy, and crystallography of mononuclear, five-coordinate aluminum complexes that act as cyclic ester polymerization initiators (2021) (2)
- Reversible C-C Bond Formation, Halide Abstraction, and Electromers in Complexes of Iron Containing Redox-Noninnocent Pyridine-imine Ligands. (2021) (2)
- Using Machine Learning to Predict the pKa of C–H Bonds. Relevance to Catalytic Methane Functionalization (2020) (2)
- Computational Study of Methane C–H Activation by Main Group and Mixed Main Group–Transition Metal Complexes (2020) (2)
- Effect of Ligand Connectivity and Charge State on the Amination of C–H Bonds by Copper Amide Complexes (2015) (2)
- Studies of the decomposition of the ethylene hydrophenylation catalyst TpRu(CO)(NCMe)Ph (2017) (2)
- Impact of divalent metal cations on the catalysis of peptide bonds: a DFT study (2014) (2)
- A first‐principles study of diatomic NiAl: Ground state, structure, and spectroscopic constants (2011) (2)
- Inferred Kinetic Isotope Effects for RH/D Addition to Transient (silox)2TidNSi t Bu3 (2000) (2)
- Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2 M( M) Fe, Co, Co + , Ni; smif ) {(2-py)CH}2N) and (2009) (1)
- Low Coordinate , Monomeric Molybdenum and Tungsten ( III ) Complexes : Structure , Reactivity and Calculational Studies of ( silox ) 3 Mo and ( silox ) (2008) (1)
- Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature: Near-ambient pressure XPS. (2022) (1)
- A molecular orbital investigation of ru–oxo‐catalyzed alcohol oxidations (2009) (1)
- Copper Catalyzed sp3 C-H α-Acetylation (2019) (1)
- Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study (2017) (1)
- Electrostatic-Covalent Model Parameters for Molecular Modeling (1998) (1)
- A family of structural and functional models for the active site of a unique dioxygenase: Acireductone dioxygenase (ARD). (2020) (1)
- Comprar Reviews in Computational Chemistry, Volume 24 | Donald B. Boyd | 9780470112816 | Wiley (2007) (1)
- Reactivity of 1.1.1-Propellane with (silox)3M (M = Ti, V, Cr): Structures of (silox)3V═(cC4H4)═CH2 and [(silox)3Cr–(1.1.1-C5H6)−]2 (2022) (1)
- Cyclic (alkyl)(amino)carbenes in organic and organometallic methane C-H activation: a DFT and MCSCF study. (2020) (1)
- Quantum modeling of lanthanide complexes on parallel supercomputers (1994) (1)
- Asymmetric Synthesis of Chromans through Bifunctional Enamine-Metal Lewis Acid Catalysis. (2022) (1)
- Ab Initio Study of the Molecular and Electronic Structure of CoCH 2 + and of the Reaction Mechanism of CoCH 2 + + H 2 (2017) (1)
- Copper(III) Metallacyclopentadienes via Zirconocene Transfer and Reductive Elimination to an Isolable Phenanthrocyclobutadiene. (2022) (1)
- DFT study of reductive functionalization in cis and trans cobalt–methyl–bipyridine complexes (2015) (1)
- Chemical and electronic structures of cobalt oxynitride films deposited by NH3vs. N2 plasma: theory vs. experiment. (2020) (1)
- Molybdenum and Tungsten Structural Differences are Dependent on n d z 2 / ( n + 1 ) s Mixing : Comparisons of ( silox ) 3 MX / R ( M ) (2008) (0)
- DFT Calculations Investigate Competing Pathways to Form Dimeric Neopentylpalladium(II) Amido Complexes: The Critical Importance of Dispersion. (2020) (0)
- Statistical Mechanics of Disordered Confined Fluids (2007) (0)
- Role of substrate loop residues in catalytic loop motion and substrate binding in human glutathione synthetase (773.2) (2014) (0)
- Effective Core Potential Studies of Transition‐Metal Bonding, Structure and Reactivity (1996) (0)
- Novel catalyst used to make styrene in one step (2020) (0)
- Computational Inorganic and Bioinorganic Chemistry (2010) (0)
- A Dicopper Nitrenoid by Oxidation of a CuICuI Core: Synthesis, Electronic Structure, and Reactivity. (2021) (0)
- Investigating the non-classical M-H2 bonding in OsClH3(PPh3)3 (2021) (0)
- Bifunctional activation of methane by bioinspired transition metal complexes. A simple methane protease model (2020) (0)
- Structural Dichotomy in Six-Coordinate d 0 Complexes : Trigonal Prismatic ( tBu 3 SiC t C ) 6 Ta-and Octahedral ( tBu 3 SiC t C ) 6 M 2-( M ) Zr , Hf ) (1998) (0)
- Loop Interaction in Human Glutathione Synthetase (2006) (0)
- Correction to impact of d-orbital occupation on metal-carbon bond functionalization. (2015) (0)
- Mean-Field Theory (2007) (0)
- Atomic and Surface Interactions of Electrode Metals with a p-Type Organometallic Conductor (2011) (0)
- Crystal structure and DFT calculations of Cp2NbH(SiIMe2)(SiFMe2): an asymmetric bis(silyl) niobocene hydride complex. (2023) (0)
- Comprar Reviews in Computational Chemistry, Volume 26 | Kenneth B. Lipkowitz | 9780470388396 | Wiley (2008) (0)
- Improved Modeling of Transition Metals, Applications to Catalysis and Technetium Chemistry (2004) (0)
- Role of human glutathione synthetase H‐loop residues in substrate binding and activity (773.4) (2014) (0)
- Appendix E: Mathematical Aspects of Monte Carlo simulations (2007) (0)
- CCDC 1836210: Experimental Crystal Structure Determination (2018) (0)
- Modeling of late 3d transition metal metathesis of tert-butoxide complexes with amines (2014) (0)
- The Butterfly Dimer (( t Bu3SiO)Cr)2(Ì-OSi t Bu3)2 and Its Oxidative Cleavage to (t Bu3SiO)2Cr(dN-NdCPh2)2 and (t Bu3SiO)2CrdN(2,6-Ph2-C6H3) (2008) (0)
- Cl , η 1N 2 , or μ-Cl − Ru ( PCP ) ( CO ) } : Reactions with Phenyldiazomethane and Phenylacetylene (0)
- A First Glimpse: One-Dimensional Hard-Rod Fluids (2007) (0)
- Appendix G: Mathematical Aspects of the Replica Formalism (2007) (0)
- On the Mechanism of Intermolecular Nitrogen-Atom Transfer from a Lattice-Isolated Diruthenium Nitride Intermediate (2022) (0)
- Computational study of the impact of ancillary ligands upon a tungsten (IV) imide complex for catalytic methane functionalization (2018) (0)
- Synthesis of the five-coordinate ruthenium(II) complexes [(PCP)Ru(CO)(L)][BAr'4] [PCP = 2,6-(CH2P(t)Bu2)2C6H3, BAr'4 = 3,5-(CF3)2C6H3, L = eta1-ClCH2Cl, eta1-N2, or mu-Cl-Ru(PCP)(CO)]: reactions with phenyldiazomethane and phenylacetylene. (2005) (0)
- [Review] Computational Inorganic and Bioinorganic Chemistry (2010) (0)
- Evidence for Strong Tantalum-to-Boron Dative Interactions in ( silox ) 3 Ta ( BH 3 ) and ( silox ) 3 Ta ( η 2-B , Cl-BCl 2 Ph ) ( silox ) tBu 3 SiO ) (0)
- Electronic Structure Properties of Nickel Carbides (2010) (0)
- Periodic andMolecularModeling Study of Donor-Acceptor Interactions in ( dbbpy ) Pt ( tdt ) 3 TENF and [ Pt ( dbbpy ) ( tdt ) ] 2 3 TENF (2009) (0)
- Computational study on NiAl : ground state , structure , and spectroscopic constants using density-functional theory (2009) (0)
- Computational Hammett analysis of redox based oxy-insertion by Pt(II) complexes. (2013) (0)
- Activation of carbon-hydrogen bonds by complexes involving multiply bonded Group 13 elements (2022) (0)
- A‐Loop Residues in Glutathione Synthetase (2007) (0)
- Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods. Groups 11 and 12 Transition Metals. (2005) (0)
- Subunit Interactions of Human Glutathione Synthetase (2007) (0)
- Appendix C: Mathematical Aspects of One-Dimensional Hard-Rod Fluids (2007) (0)
- Computational investigations of NHC-backbone configurations for applications in organocatalytic umpolung reactions. (2020) (0)
- Unusal Glycine Triad Key for GSH Synthetase Activity (2009) (0)
- Mapping the Basicity of Selected 3d and 4d Metal Nitrides: A DFT Study. (2022) (0)
- Cyclometallation of Alkylphosphines (1998) (0)
- Activation of Carbon‐Hydrogen Bonds and Dihydrogen by 1,2‐CH‐Addition Across Metal‐Heteroatom Bonds (2014) (0)
- Tungsten-Ligand Bond Strengths for 2p Elements Including σ- and π-Bond Strength Components, A Density Functional Theory and ab Initio Study. (2019) (0)
- Metal-Ligand-Anion Cooperation in C-H Bond Formation at Platinum(II). (2022) (0)
- The Impact of Secondary Coordination Sphere Nucleophiles on Methane Activation: A Computational Study (2019) (0)
- THE ROTATIONAL SPECTRA OF 1-NONENE AND 1-DECENE (2007) (0)
- Human Glutathione Synthetase Substrate Loop Analysis (2007) (0)
- TEMPO coordination and reactivity in group 6; pseudo-pentagonal planar (η2-TEMPO)2CrX (X = Cl, TEMPO). (2022) (0)
- PM3(tm) Analysis of Transition-Metal Complexes. (1999) (0)
- PM3(tm) parameterization using genetic algorithms*Dedicated to Professor Michael C. Zerner on the occasion of his 60th birthday. Happy Birthday Z! (2000) (0)
- Group 13 Complexes for Methane Activation (2022) (0)
- Hydrophobic Interactions at the Dimer Interface of Glutathione Synthetase (2011) (0)
- Elements of Statistical Thermodynamics (2007) (0)
- Appendix D: Mathematical Aspects of Mean-Field Theories (2007) (0)
- Three Component Cascade Reaction of Cyclohexanones, Aryl Amines, and Benzoylmethylene Malonates: Cooperative Enamine-Brønsted Acid Approach to Tetrahydroindoles (2022) (0)
- Synthesis, crystal structures, and DFT calculations of tungsten (IV) and tungsten (VI) phosphino polyhydrides (2020) (0)
- Deoxygenations of (silox)(3)WNO and R(3)PO by (silox)(3)M (M = V, Ta) and (silox)(3)NbL (silox = (t)Bu(3)SiO): consequences of electronic effects. (2001) (0)
- Modeling Intermolecular Effects on Nonlinear Optical Properties of Transition-Metal Complexes. An Effective Core Potential Study. (2001) (0)
- CCDC 1840468: Experimental Crystal Structure Determination (2018) (0)
- Appendix A: Mathematical Aspects of Equilibrium Thermodynamics (2007) (0)
- Molecular DFT structure and packing effect of thiodipropionic and dithiodiglycolic acids and salts (2009) (0)
- Confined Fluids with Short-Range Interactions (2007) (0)
- Computational studies of multiply bonded chalcogen and pnictogen complexes (1996) (0)
- Function of Aspartate 458 in Human Glutathione Synthetase (2011) (0)
- Electrocatalytic Selectivity for Nitrogen Reduction vs. Hydrogen Evolution: A Comparison of Vanadium and Cobalt Oxynitrides at Different pH Values (2022) (0)
- Carbon [bond] hydrogen bond activation by titanium imido complexes. Computational evidence for the role of alkane adducts in selective C [bond] H activation. (2002) (0)
- Electro-Catalytic Reduction of Nitrogen to Ammonia By Vanadium Oxide and Vanadium Oxynitride Thin Films: The Roles of Metal Oxophilicity, and Lattice Oxygen and Nitrogen Towards NRR (2022) (0)
- C‐Terminal Residues of Glutathione Synthetase (2008) (0)
- Multiscale Modeling of Solutions (2011) (0)
- Electro- and Photocatalytic Conversion of N2 to NH3 by Chemically Modified Transition Metal Dichalcogenides, MoS2, and WS2 (2023) (0)
- Reactions with Phenyldiazomethane and Phenylacetylene (2005) (0)
- Crystal Structure and DFT Calculations of Bis(tetrahydridoborato)bis(cyclopentadienyl)zirconium(IV) (2021) (0)
- Appendix B: Mathematical Aspects of Statistical Thermodynamics (2007) (0)
- Appendix F: Mathematical Aspects of Ewald Summation (2007) (0)
- Thermochemistry of Tungsten-3p Elements for Density Functional Theory, Caveat Lector! (2021) (0)
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