Christopher J. Cramer
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Christopher J. Cramer's Degrees
- PhD Economics University of California, Berkeley
- Masters Economics University of California, Berkeley
- Bachelors Economics Stanford University
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Why Is Christopher J. Cramer Influential?
(Suggest an Edit or Addition)According to Wikipedia, Christopher J. Cramer is a research chemist and served as vice president for research at the University of Minnesota from 2018–2021. He presently serves as senior vice president and chief research officer for Underwriters Laboratories Inc.
Christopher J. Cramer'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
- Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. (2009) (9671)
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package (2014) (2204)
- Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics. (1999) (1563)
- Density functional theory for transition metals and transition metal chemistry. (2009) (1329)
- Consistent van der Waals radii for the whole main group. (2009) (1018)
- Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium (1996) (759)
- Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton. (2006) (749)
- Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation. (2011) (689)
- Destruction of chemical warfare agents using metal-organic frameworks. (2015) (652)
- Pairwise solute descreening of solute charges from a dielectric medium (1995) (560)
- Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases. (2012) (529)
- A universal approach to solvation modeling. (2008) (480)
- Mechanically activated, catalyst-free polyhydroxyurethane vitrimers. (2015) (445)
- A hafnium-based metal-organic framework as an efficient and multifunctional catalyst for facile CO2 fixation and regioselective and enantioretentive epoxide activation. (2014) (405)
- Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide. (2007) (388)
- Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges. (2007) (379)
- General parameterized SCF model for free energies of solvation in aqueous solution (1991) (364)
- Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies. (2009) (359)
- The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems. (2008) (357)
- Divergence between organometallic and single-electron-transfer mechanisms in copper(II)-mediated aerobic C-H oxidation. (2013) (346)
- Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants. (2006) (339)
- SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters. (2005) (333)
- An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation (1992) (318)
- Computational electrochemistry: prediction of liquid-phase reduction potentials. (2014) (288)
- MODEL FOR AQUEOUS SOLVATION BASED ON CLASS IV ATOMIC CHARGES AND FIRST SOLVATION SHELL EFFECTS (1996) (270)
- NWChem: Past, present, and future. (2020) (269)
- Mononuclear Cu-O2 complexes: geometries, spectroscopic properties, electronic structures, and reactivity. (2007) (269)
- Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework. (2016) (235)
- Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021) (234)
- Variable character of O—O and M—O bonding in side-on (η2) 1:1 metal complexes of O2 (2003) (228)
- The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges (1996) (227)
- AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution (1992) (222)
- The Ru-Hbpp water oxidation catalyst. (2009) (220)
- Equilibrium mercury isotope fractionation between dissolved Hg(II) species and thiol-bound Hg. (2010) (220)
- Class IV charge models: A new semiempirical approach in quantum chemistry (1995) (220)
- Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal-Organic Framework. (2017) (214)
- Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks. (2015) (210)
- Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000. (2014) (202)
- New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions (1998) (197)
- Metal-organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000- and UiO-66-supported iridium complexes. (2015) (196)
- Structures of nonheme oxoiron(IV) complexes from X-ray crystallography, NMR spectroscopy, and DFT calculations. (2005) (193)
- Quantum mechanical continuum solvation models for ionic liquids. (2012) (189)
- Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution (2004) (186)
- Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature (2016) (186)
- An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation. (2016) (181)
- Practical computation of electronic excitation in solution: vertical excitation model (2011) (180)
- A Carbon-Free Sandwich Complex [(P5)2Ti]2− (2002) (163)
- Rapid C-H bond activation by a monocopper(III)-hydroxide complex. (2011) (156)
- Molecular Modeling of Environmentally Important Processes: Reduction Potentials (2004) (155)
- Structural, Spectroscopic, and Theoretical Characterization of Bis(μ-oxo)dicopper Complexes, Novel Intermediates in Copper-Mediated Dioxygen Activation (1996) (154)
- Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines (2000) (153)
- Theoretical Chemistry Accounts (2001) (153)
- Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics (1999) (152)
- Generalized Born Solvation Model SM12. (2013) (146)
- Quantum Chemical Conformational Analysis of Glucose in Aqueous Solution (1993) (144)
- Theoretical models on the Cu2O2 torture track: mechanistic implications for oxytyrosinase and small-molecule analogues. (2006) (140)
- Extension of the platform of applicability of the SM5.42R universal solvation model (1999) (140)
- Dioxygen activation at a single copper site: structure, bonding, and mechanism of formation of 1:1 Cu-O2 adducts. (2004) (134)
- Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts (2016) (134)
- Relative stability of alternative chair forms and hydroxymethyl conformations of β-d-glucopyranose (1995) (134)
- Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. (2014) (134)
- Snapshots of dioxygen activation by copper: the structure of a 1:1 Cu/O(2) adduct and its use in syntheses of asymmetric Bis(mu-oxo) complexes. (2002) (123)
- Combining Wave Function Methods with Density Functional Theory for Excited States. (2018) (123)
- PM3‐SM3: A general parameterization for including aqueous solvation effects in the PM3 molecular orbital model (1992) (121)
- Hybrid Density Functional Methods Empirically Optimized for the Computation of (13)C and (1)H Chemical Shifts in Chloroform Solution. (2006) (120)
- Quantum Chemical Conformational Analysis of 1,2-Ethanediol: Correlation and Solvation Effects on the Tendency To Form Internal Hydrogen Bonds in the Gas Phase and in Aqueous Solution (1994) (119)
- Structure and Dynamics of Zr6O8 Metal-Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction. (2018) (117)
- Universal Quantum Mechanical Model for Solvation Free Energies Based on Gas-Phase Geometries (1998) (117)
- Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis (2017) (117)
- A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst. (2015) (115)
- Synthesis and structural and spectroscopic characterization of mononuclear copper nitrosyl complexes: models for nitric oxide adducts of copper proteins and copper-exchanged zeolites (1993) (114)
- Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000. (2016) (113)
- Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening. (2009) (110)
- Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst (2012) (106)
- Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant. (2018) (101)
- BERGMAN, AZA-BERGMAN, AND PROTONATED AZA-BERGMAN CYCLIZATIONS AND INTERMEDIATE 2,5-ARYNES : CHEMISTRY AND CHALLENGES TO COMPUTATION (1998) (99)
- The cis-[Ru(II)(bpy)2(H2O)2]2+ water-oxidation catalyst revisited. (2010) (98)
- Computational Electrochemistry: The Aqueous Ru3+|Ru2+ Reduction Potential (2007) (97)
- A reinvestigation of singlet benzyne thermochemistry predicted by CASPT2, coupled-cluster and density functional calculations (1997) (97)
- On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds. (2011) (96)
- Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States. (2015) (92)
- Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition (2015) (91)
- Single-Site Organozirconium Catalyst Embedded in a Metal-Organic Framework. (2015) (91)
- Isotopic probing of molecular oxygen activation at copper(I) sites. (2007) (90)
- Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models (2010) (89)
- Structural Transitions of the Metal-Oxide Nodes within Metal-Organic Frameworks: On the Local Structures of NU-1000 and UiO-66. (2016) (89)
- Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+ (2012) (89)
- An anionic, tetragonal copper(II) superoxide complex. (2010) (89)
- Effects of thioether substituents on the O2 reactivity of beta-diketiminate-Cu(I) complexes: probing the role of the methionine ligand in copper monooxygenases. (2006) (88)
- Self-sorting chiral subcomponent rearrangement during crystallization. (2007) (86)
- Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose (1998) (85)
- Mechanistic Insights into the Alternating Copolymerization of Epoxides and Cyclic Anhydrides Using a (Salph)AlCl and Iminium Salt Catalytic System. (2017) (85)
- Improved methods for semiempirical solvation models (1995) (84)
- Perturbing the Copper(III)-Hydroxide Unit through Ligand Structural Variation. (2016) (83)
- Direct Dynamics for Free Radical Kinetics in Solution: Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen (1999) (80)
- Use of calculated quantum chemical properties as surrogates for solvatochromic parameters in structure-activity relationships (1993) (79)
- Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP (2003) (79)
- A self-improved water-oxidation catalyst: is one site really enough? (2014) (78)
- Density functional solvation model based on CM2 atomic charges (1998) (77)
- Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances (2003) (77)
- New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures (2004) (77)
- Experimental and theoretical investigations into the unusual regioselectivity of 4,5-, 5,6-, and 6,7-indole aryne cycloadditions. (2010) (76)
- Quantum chemical studies of molecules incorporating a Cu2O22+ core (2009) (76)
- Structure and reactivity in aqueous solution : characterization of chemical and biological systems (1994) (74)
- Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework. (2018) (74)
- A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents (1997) (73)
- Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal-Organic Framework. (2019) (73)
- Pyrene-edged Fe(II)4L6 cages adaptively reconfigure during guest binding. (2014) (73)
- Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization. (2018) (73)
- Free radical mechanisms for the treatment of methyl tert-butyl ether (MTBE) via advanced oxidation/reductive processes in aqueous solutions. (2009) (73)
- Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution (1996) (73)
- Exo-anomeric effects on energies and geometries of different conformations of glucose and related systems in the gas phase and aqueous solution (1997) (71)
- AB INITIO CHARACTERIZATION OF PHENYLNITRENIUM AND PHENYLCARBENE : REMARKABLY DIFFERENT PROPERTIES FOR ISOELECTRONIC SPECIES (1994) (70)
- A New Intermediate in Copper Dioxygen Chemistry: Breaking the O-O Bond To Form a {Cu2(.mu.-O)2}2+ Core (1995) (70)
- Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models. (2012) (69)
- Tuning the Properties of Zr6O8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers (2019) (69)
- Characterization of a 1:1 Cu-O2 adduct supported by an anilido imine ligand. (2005) (68)
- Charge Model 4 and Intramolecular Charge Polarization. (2007) (68)
- Understanding the mechanism of polymerization of ε-caprolactone catalyzed by aluminum salen complexes. (2013) (68)
- Theoretical investigation of enolborane addition to alpha-heteroatom-substituted aldehydes. Relevance of the Cornforth and polar Felkin-Anh models for asymmetric induction. (2006) (67)
- Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires. (2015) (67)
- General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Free Energies. n-Hexadecane (1995) (66)
- Ab initio molecular orbital and density functional studies on the solvolysis of sarin and O,S-dimethyl methylphosphonothiolate, a VX-like compound. (2005) (65)
- Anomeric and reverse anomeric effects in the gas phase and aqueous solution (1992) (65)
- Molecular orbital theory calculations of aqueous solvation effects on chemical equilibria (1991) (65)
- Active site models for the Cu(A) site of peptidylglycine α-hydroxylating monooxygenase and dopamine β-monooxygenase. (2012) (64)
- A Universal Organic Solvation Model. (1996) (64)
- Copper-catalysed benzylic C–H coupling with alcohols via radical relay enabled by redox buffering (2020) (64)
- High Tg aliphatic polyesters by the polymerization of spirolactide derivatives (2010) (63)
- Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires. (2017) (63)
- Reduction of nitrous oxide to dinitrogen by a mixed valent tricopper-disulfido cluster. (2009) (63)
- Roles of monomer binding and alkoxide nucleophilicity in aluminum-catalyzed polymerization of ε - Caprolactone (2012) (63)
- Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization (2016) (63)
- Effects of electron-deficient beta-diketiminate and formazan supporting ligands on copper(I)-mediated dioxygen activation. (2009) (62)
- Theoretical characterization of end-on and side-on peroxide coordination in ligated Cu2O2 models. (2006) (62)
- Reductive dechlorination of 1,1,2,2-tetrachloroethane. (2002) (61)
- Aggregation of alkyllithiums in tetrahydrofuran. (2007) (61)
- Mechanisms of photoisomerization and water-oxidation catalysis of mononuclear ruthenium(II) monoaquo complexes. (2013) (60)
- Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies (2000) (60)
- Excited State Absorption from Real-Time Time-Dependent Density Functional Theory. (2015) (60)
- From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks. (2018) (59)
- Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies. (2007) (59)
- Electrostatic component of solvation: Comparison of SCRF continuum models (2003) (59)
- Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: solvated clusters and molecular dynamics sampling. (2015) (59)
- Density functional theory: excited states and spin annihilation (1995) (58)
- Ab Initio Characterization of the Isomerism between the μ-η2:η2-Peroxo- and Bis(μ-oxo)dicopper Cores (1996) (58)
- Hydroxo-Bridged Dicopper(II,III) and -(III,III) Complexes: Models for Putative Intermediates in Oxidation Catalysis (2014) (58)
- Resonance Raman spectroscopy as a probe of the bis(μ-oxo)dicopper core (2000) (58)
- Reply to Comment on “A Universal Approach to Solvation Modeling” (2009) (58)
- Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes. (2017) (57)
- Electronic structure of oxidized complexes derived from cis-[Ru(II)(bpy)2(H2O)2]2+ and its photoisomerization mechanism. (2011) (57)
- Impact of solvent polarity on N-heterocyclic carbene-catalyzed beta-protonations of homoenolate equivalents. (2009) (57)
- meta and para substitution effects on the electronic state energies and ring-expansion reactivities of phenylnitrenes (2001) (57)
- Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis (2019) (57)
- Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization. (2017) (57)
- Full valence complete active space SCF, multireference CI, and density functional calculations of 1A1—3B1 singlet—triplet gaps for the valence-isoelectronic series BH-2, CH2, NH+2, AlH-2, SiH2, PH+2, GaH-2, GeH2, and AsH+2 (1994) (56)
- Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal–Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol (2019) (56)
- Substituent effects on nitrogen isotope fractionation during abiotic reduction of nitroaromatic compounds. (2008) (56)
- Correlation and solvation effects on heterocyclic equilibria in aqueous solution (1993) (56)
- Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework. (2019) (56)
- Variability of nitrogen isotope fractionation during the reduction of nitroaromatic compounds with dissolved reductants. (2008) (55)
- Site-Selective Copper-Catalyzed Azidation of Benzylic C-H Bonds. (2020) (55)
- A SEMIEMPIRICAL QUANTUM MECHANICAL SOLVATION MODEL FOR SOLVATION FREE ENERGIES IN ALL ALKANE SOLVENTS (1995) (55)
- Constructing and evaluating energy surfaces of crystalline disaccharides. (2000) (55)
- Universal reaction field model based on ab initio Hartree–Fock theory (1998) (54)
- HF/6‐31G* energy surfaces for disaccharide analogs (2001) (54)
- Continuum Solvation Models: Classical and Quantum Mechanical Implementations (2007) (54)
- Continuum Solvation Models (2002) (54)
- Performance of SM8 on a Test To Predict Small-Molecule Solvation Free Energies (2008) (53)
- PARAMETRIZED MODEL FOR AQUEOUS FREE ENERGIES OF SOLVATION USING GEOMETRY-DEPENDENT ATOMIC SURFACE TENSIONS WITH IMPLICIT ELECTROSTATICS (1997) (53)
- Reduced and quenched polarizabilities of interior atoms in molecules (2013) (52)
- Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal-Organic Frameworks. (2018) (52)
- Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal–Organic Frameworks (2019) (52)
- Conformational analysis of cellobiose by electronic structure theories. (2012) (52)
- Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity. (2009) (52)
- Construction of Pourbaix diagrams for ruthenium-based water-oxidation catalysts by density functional theory. (2012) (52)
- Bulky guanidinato nickel(I) complexes: synthesis, characterization, isomerization, and reactivity studies. (2011) (51)
- The interface of electronic structure and dynamics for reactions in solution (1998) (51)
- omnisol: Fast Prediction of Free Energies of Solvation and Partition Coefficients (1998) (50)
- Systematic comparison of the benzynes, pyridynes, and pyridynium cations and characterization of the Bergman cyclization of Z-but-1-en-3-yn-1-yl isonitrile to the meta diradical 2,4-pyridyne (2000) (50)
- Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation. (2008) (49)
- Mechanism of the Reactions of Alcohols with o-Benzynes (2014) (49)
- Ab initio Characterization of [H3NBH3]2, [H3NAlH3]2, and [H3NGaH3]2. (1997) (49)
- Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes. (2008) (48)
- Extension of a temperature-dependent aqueous solvation model to compounds containing nitrogen, fluorine, chlorine, bromine, and sulfur. (2008) (48)
- A computational study of solvent effects on the conformation of dopamine (1992) (48)
- MIDI! basis set for silicon, bromine, and iodine (1998) (48)
- Polarization of the nucleic acid bases in aqueous solution (1992) (47)
- Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability. (2013) (47)
- Reductive dechlorination of hexachloroethane in the environment: mechanistic studies via computational electrochemistry. (2001) (47)
- Electronic Interactions in Aryne Biradicals. Ab Initio Calculations of the Structures, Thermochemical Properties, and Singlet−Triplet Splittings of the Didehydronaphthalenes (1998) (47)
- Polarization Effects in Aqueous and Nonaqueous Solutions. (2007) (47)
- Quantum chemical characterization of the mechanism of a supported cobalt-based water oxidation catalyst. (2012) (47)
- Selectivity in Ring-Opening Metathesis Polymerization of Z-Cyclooctenes Catalyzed by a Second-generation Grubbs Catalyst (2012) (46)
- Quantum Chemical Characterization of Cycloaddition Reactions between the Hydroxyallyl Cation and Dienes of Varying Nucleophilicity (1998) (46)
- Thermochemistry of Simple Enols and Enol Cation Radicals Revisited. A G2(MP2) ab Initio Study (1995) (46)
- Mechanistic Study of Cp*CoIII/RhIII-Catalyzed Directed C-H Functionalization with Diazo Compounds. (2017) (46)
- Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling. (2016) (45)
- pH-dependent equilibrium isotope fractionation associated with the compound specific nitrogen and carbon isotope analysis of substituted anilines by SPME-GC/IRMS. (2011) (45)
- Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method (2004) (45)
- Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations (2016) (45)
- Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell. (2010) (44)
- Structure and Dynamics of Phosphorus(V)-Stabilized Carbanions: A Comparison of Theoretical, Crystallographic, and Solution Structures (1994) (44)
- Biological chemistry of organotin compounds: Interactions and dealkylation by dithiols (2006) (44)
- Heterobimetallic dioxygen activation: synthesis and reactivity of mixed Cu-Pd and Cu-Pt bis(mu-oxo) complexes. (2007) (44)
- Reactions of copper(II)-H2O2 adducts supported by tridentate bis(2-pyridylmethyl)amine ligands: sensitivity to solvent and variations in ligand substitution. (2008) (44)
- Atomistic Approach toward Selective Photocatalytic Oxidation of a Mustard-Gas Simulant: A Case Study with Heavy-Chalcogen-Containing PCN-57 Analogues. (2017) (44)
- Intramolecular [4 + 2] Cycloadditions of Nitroalkenes with Olefins (1986) (43)
- The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry. (2011) (43)
- Architectural Control of Isosorbide-Based Polyethers via Ring-Opening Polymerization. (2019) (42)
- What Causes Aqueous Acceleration of the Claisen Rearrangement (1992) (42)
- Heteroatomic substitution in aromatic σ biradicals: the six pyridynes (1998) (42)
- Predicting aqueous free energies of solvation as functions of temperature. (2006) (42)
- Mechanism of the Intramolecular Hexadehydro-Diels-Alder Reaction. (2015) (42)
- Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies. (2010) (42)
- J. Chem. Educ. 2004, 81, 596–604 (2007) (41)
- PdnCO (n = 1,2): accurate Ab initio bond energies, geometries, and dipole moments and the applicability of density functional theory for fuel cell modeling. (2006) (41)
- A QM/MM analysis of the conformations of crystalline sucrose moieties. (2000) (41)
- A class IV charge model for molecular excited states (1999) (41)
- Cytochrome P450-catalyzed dealkylation of atrazine by Rhodococcus sp. strain NI86/21 involves hydrogen atom transfer rather than single electron transfer. (2014) (41)
- Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol (2020) (41)
- Nickel Catalysts for the Dehydrative Decarbonylation of Carboxylic Acids to Alkenes (2016) (40)
- Using nitrogen isotope fractionation to assess the oxidation of substituted anilines by manganese oxide. (2011) (40)
- Structures of Reactive Nitrenium Ions: Time-Resolved Infrared Laser Flash Photolysis and Computational Studies of Substituted N-Methyl-N-arylnitrenium Ions (2000) (40)
- Comparison of various density functional methods for distinguishing stereoisomers based on computed 1H or 13C NMR chemical shifts using diastereomeric penam β‐lactams as a test set (2007) (40)
- Charge Model 3: A class IV Charge Model based on hybrid density functional theory with variable exchange (2002) (39)
- Solvation Model for Chloroform Based on Class IV Atomic Charges (1997) (39)
- The Nature of Electronic Contact in Self-Assembled Monolayers for Molecular Electronics: Evidence for Strong Coupling (1999) (39)
- Atomic Layer Deposition in a Metal–Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid (2017) (39)
- Quantum Chemical Descriptors for Linear Solvation Energy Relationships (1995) (39)
- Reactivity of copper(II)-alkylperoxo complexes. (2011) (39)
- Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study. (2016) (39)
- Modeling the peroxide/superoxide continuum in 1:1 side-on adducts of O2 with Cu. (2004) (39)
- Hypervalent Iodine(III) Compounds as Biaxial Halogen Bond Donors (2020) (39)
- Characterization of the structure and reactivity of monocopper–oxygen complexes supported by β‐diketiminate and anilido‐imine ligands (2006) (39)
- Quantum chemical characterization of cycloaddition reactions between 1,3‐butadiene and oxyallyl cations of varying electrophilicity† (2000) (38)
- More reliable partial atomic charges when using diffuse basis sets (2002) (38)
- Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization (2017) (37)
- Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization (2018) (37)
- Reactivity of (Dicarboxamide)M(II)-OH (M = Cu, Ni) Complexes: Reaction with Acetonitrile to Yield M(II)-Cyanomethides. (2013) (37)
- Universal solvation model based on conductor‐like screening model (2000) (37)
- Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin (2018) (37)
- Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst. (2016) (37)
- Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models. (2013) (37)
- B-N distance potential of CH3CN-BF3 revisited: resolving the experiment-theory structure discrepancy and modeling the effects of low-dielectric environments. (2007) (36)
- Direct examination of H2O2 activation by a heme peroxidase. (2008) (36)
- Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons. (2009) (36)
- Rate-Determining Attack on Substrate Precedes Rieske Cluster Oxidation during Cis-Dihydroxylation by Benzoate Dioxygenase. (2015) (36)
- Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation. (2017) (35)
- Aromatic hydroxylation reactivity of a mononuclear Cu(II)-alkylperoxo complex. (2007) (35)
- Electronic tuning of beta-diketiminate ligands with fluorinated substituents: effects on the O2-reactivity of mononuclear Cu(I) complexes. (2006) (35)
- Steric effects and solvent effects on SN2 reactions. (2009) (35)
- Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation (2016) (35)
- Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution. (2018) (34)
- Quantum Chemical Characterization of the Structural and Energetic Properties of HCN-BF3. (2005) (34)
- Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer? (2019) (34)
- Structure, bonding, and energetic properties of nitrile-borane complexes: RCN-BH3. (2011) (33)
- Quantum mechanics studies of the intrinsic conformation of trehalose (2002) (33)
- Competitive oxygen-18 kinetic isotope effects expose O–O bond formation in water oxidation catalysis by monomeric and dimeric ruthenium complexes (2014) (33)
- Mechanism of the Polymerization of rac-Lactide by Fast Zinc Alkoxide Catalysts. (2017) (32)
- A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base Pairs. (2005) (32)
- Hyperconjugation as it affects conformational analysis (1996) (32)
- Singlet−Triplet Splittings and 1,2-Hydrogen Shift Barriers for Methylphenylborenide, Methylphenylcarbene, and Methylphenylnitrenium in the Gas Phase and Solution. What a Difference a Charge Makes (1997) (32)
- Superacidity and Superelectrophilicity of BF3−Carbonyl Complexes (1999) (32)
- Rate-dependent carbon and nitrogen kinetic isotope fractionation in hydrolysis of isoproturon. (2008) (32)
- Theoretical calculation of reduction potentials (2015) (32)
- Models for dioxygen activation by the CuB site of dopamine β-monooxygenase and peptidylglycine α-hydroxylating monooxygenase (2006) (31)
- Aryl- and alkylnitrenium ions: singlet-triplet gaps via AB initio and semi-empirical methods (1992) (31)
- Intermolecular [4 + 2]-cycloadditions of nitroalkenes with cyclic olefins. Transformations of cyclic nitronates (1986) (31)
- Wild-Type RNA MicrohelixAla and 3:70 Variants: Molecular Dynamics Analysis of Local Helical Structure and Tightly Bound Water (1999) (31)
- Electronic structures of [n]-cyclacenes (n = 6–12) and short, hydrogen-capped, carbon nanotubes (2010) (31)
- Quantum Chemical Characterization of Methane Metathesis in L2MCH3 (L = H, Cl, Cp, Cp*; M = Sc, Y, Lu) (2003) (31)
- C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level (2018) (30)
- Experimental and theoretical study of stabilization of delocalized forms of semibullvalenes and barbaralanes by dipolar and polarizable solvents. Observation of a delocalized structure that is lower in free energy than the localized form. (2005) (30)
- Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine. (2016) (30)
- Prediction of soil sorption coefficients using a universal solvation model (2000) (30)
- Dehalogenation of aromatics by nucleophilic aromatic substitution. (2014) (30)
- Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.). (2013) (29)
- Design optimization of 1,3-diphospha-2,4-diboretane diradicals. (2002) (29)
- Electronic structure and bonding of lanthanoid(III) carbonates. (2012) (29)
- Synthesis, structure, and electronic properties of RuN6 dinuclear Ru-Hbpp complexes. (2012) (29)
- Experimental and computational study of a new wheel-shaped {[W5O21]3[(U(VI)O))2(μ-O2)]3}30- polyoxometalate. (2012) (29)
- Mixed metal bis(-oxo) complexes with [CuM(-O)2]n+ (M = Ni(iii) or Pd(ii)) coresElectronic supplementary information (ESI) available: experimental and calculation details. See http://www.rsc.org/suppdata/cc/b4/b404640d/ (2004) (29)
- The fluorophosphoranyl series: theoretical insights into relative stabilities and localization of spin (1991) (29)
- The theoretical structures of neutral, anionic, and lithiated P-allylphosphonic diamide (1990) (28)
- Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures. (2014) (28)
- What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate. (2009) (28)
- Interaction of a weakly acidic dinitroaromatic with alkylamines: avoiding the Meisenheimer trap. (2011) (28)
- A short yet very weak dative bond: structure, bonding, and energetic properties of N(2)-BH(3). (2010) (28)
- Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal–Organic Frameworks for Sarin Decomposition (2019) (28)
- Predicting adsorption coefficients at air-water interfaces using universal solvation and surface area models (2004) (28)
- Effect of axially projected oligothiophene pendants and nitro-functionalized diimine ligands on the lowest excited state in cationic Ir(III) bis-cyclometalates. (2012) (28)
- Electrochemical Reduction of 2,4-Dinitrotoluene in Aprotic and pH-Buffered Media (2015) (28)
- Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems. (2015) (28)
- X-ray absorption spectroscopic and computational investigation of a possible S···S interaction in the [Cu3S2]3+ core. (2011) (27)
- The role of ligand redox non-innocence in ring-opening polymerization reactions catalysed by bis(imino)pyridine iron alkoxide complexes. (2017) (27)
- Defining the Macromolecules of Tomorrow through Synergistic Sustainable Polymer Research. (2022) (27)
- Benzylic cations with triplet ground states: computational studies of aryl carbenium ions, silylenium ions, nitrenium ions, and oxenium ions substituted with meta pi donors. (2007) (27)
- Mechanism of Pd-Catalyzed Decarbonylation of Biomass-Derived Hydrocinnamic Acid to Styrene following Activation as an Anhydride. (2016) (27)
- Helicate extension as a route to molecular wires. (2008) (27)
- N–O bond cleavage mechanism(s) in nitrous oxide reductase (2012) (26)
- Validation of density functional modeling protocols on experimental bis(μ-oxo)/μ-η2:η2-peroxo dicopper equilibria (2007) (26)
- Accurate partial atomic charges for high-energy molecules using class IV charge models with the MIDI! basis set (2005) (26)
- Mechanistic analysis of water oxidation catalyzed by mononuclear copper in aqueous bicarbonate solutions (2014) (26)
- Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange (2005) (26)
- Importance of discriminator base stacking interactions: molecular dynamics analysis of A73 microhelixAla variants (2000) (26)
- Selective Decarbonylation of Fatty Acid Esters to Linear α-Olefins (2017) (26)
- Early excited state dynamics of 6-styryl-substituted pyrylium salts exhibiting dual fluorescence. (2006) (26)
- Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation (2018) (26)
- What Controls Partitioning of the Nucleic Acid Bases between Chloroform and Water (1997) (26)
- Large gas-solid structural differences in complexes of haloacetonitriles with boron trifluoride. (2006) (25)
- Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems. (2014) (25)
- The Role of Alkoxide Initiator, Spin State, and Oxidation State in Ring-Opening Polymerization of ε-Caprolactone Catalyzed by Iron Bis(imino)pyridine Complexes. (2018) (25)
- DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo. (2007) (25)
- VBSM: a solvation model based on valence bond theory. (2008) (25)
- Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges (1999) (25)
- Quantum chemical characterization of the bonding of N-heterocyclic carbenes to Cp2MI compounds [M = Ce(III), U(III)]. (2006) (25)
- Water clusters to nanodrops: a tight-binding density functional study. (2013) (25)
- HOW DO DIFFERENT FLUORINE SUBSTITUTION PATTERNS AFFECT THE ELECTRONIC STATE ENERGIES OF PHENYLNITRENE (1996) (25)
- Effect of meta electron-donating groups on the electronic structure of substituted phenyl nitrenium ions. (2004) (24)
- Thermochemical factors affecting the dehalogenation of aromatics. (2013) (24)
- High-spin and low-spin iron(II) complexes with facially-coordinated borohydride ligands. (2006) (24)
- Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes. (2011) (23)
- Parametrization of a Universal Solvation Model for Molecules Containing Silicon (2002) (23)
- Evaluation of various DFT protocols for computing 1H and 13C chemical shifts to distinguish stereoisomers: diastereomeric 2‐, 3‐, and 4‐methylcyclohexanols as a test set (2007) (23)
- Structures and aggregation states of fluoromethyllithium and chloromethyllithium carbenoids in the gas phase and in ethereal solvent. (2002) (23)
- Accurate dipole moments from Hartree-Fock calculations by means of class IV charges (1999) (23)
- Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity (2020) (23)
- Quantum chemical and matrix-IR characterization of CH3CN-BCl3: a complex with two distinct minima along the B-N bond potential. (2014) (23)
- Electronic structure and bonding in hexacoordinate silyl-palladium complexes. (2002) (23)
- Entropic contributions to free energies of solvation (1994) (23)
- Adiabatic connection method for X− + RX nucleophilic substitution reactions (X = F, Cl) (2002) (22)
- Solvation effects on alternative nucleophilic substitution reaction paths for chloride/allyl chloride and gamma-methylated congeners. (2003) (22)
- Calculation of the electronic structures and spectra of several organic and inorganic radicals containing aluminum (1991) (22)
- Vibrational solvatochromism in Vaska's complex adducts. (2012) (22)
- Fast approximate methods for calculating nucleic acid base pair interaction energies (2003) (22)
- An AB initio study of the [1,2] proton transfer from phosphine oxide to phosphinic acid (1987) (22)
- Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium. (2017) (21)
- Reactions of Diarylnitrenium Ions with Electron Rich Alkenes: An Experimental and Theoretical Study. (1997) (21)
- Transition state for intramolecular C–H bond cleavage in [(LCu)2(μ-O)2]2+ (L = 1,4,7-tribenzyl-1,4,7-triazacyclononane) (2001) (21)
- Characterization of Co-C bonding in dichlorovinylcobaloxime complexes. (2007) (21)
- Influence of hydroxyl substitution on benzyne properties. quantum chemical characterization of the didehydrophenols. (2001) (21)
- Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand. (2017) (21)
- Computational prediction of a ground-state triplet arylnitrenium ion and a possible ground-state triplet silylene (1997) (21)
- Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation (2020) (21)
- Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications (2014) (20)
- Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium. (2017) (20)
- Theoretical Rotation, Pseudorotation, and Pseudoinversion Barriers for the Hydroxyphosphoranyl Radical (1990) (20)
- Reactions of copper(II)-phenol systems with O2: models for TPQ biosynthesis in copper amine oxidases. (2011) (20)
- Free Radical Mechanisms for the Treatment of Methyl tert-Butyl Ether (MTBE) via Advanced Oxidation/Reductive Processes in Aqueous Solutions (2009) (20)
- A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method (2000) (20)
- Interactions of alkyltin salts with biological dithiols: dealkylation and induction of a regular beta-turn structure in peptides. (2004) (20)
- Kinetics and DFT studies on the reaction of copper(II) complexes and H2O2 (2005) (20)
- Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation (2019) (20)
- Efficient Hydrosilylation of Acetophenone with a New Anthraquinonic Amide-Based Iron Precatalyst (2016) (20)
- Transition state analysis of model and enzymatic prenylation reactions. (2007) (19)
- Multireference configuration interaction and second-order perturbation theory calculations for the 1 3A (1996) (19)
- Modeling free energies of solvation in olive oil. (2008) (19)
- Sterically Induced Ligand Framework Distortion Effects on Catalytic Cyclic Ester Polymerizations. (2018) (19)
- Readily Degradable Aromatic Polyesters from Salicylic Acid. (2020) (19)
- 298 K enthalpies of formation of monofluorinated alkanes: Theoretical predictions for methyl, ethyl, isopropyl and tert-butyl fluoride (2004) (19)
- Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60 (2020) (19)
- QM/MM distortion energies in Di- and oligosaccharides complexed with proteins (2001) (19)
- Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane (2020) (18)
- Water oxidation catalysis with ligand substituted Ru–bpp type complexes (2016) (18)
- Oligomeric rods of alkyl- and hydridogallium imides. (2005) (18)
- Computational Prediction and Experimental Verification of ε-Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand (2018) (18)
- How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model (2005) (18)
- Intramolecular 4 + 3 cycloadditions. Theoretical and experimental evaluation of endo/exo preferences of a cyclopentenyl cation. (2001) (18)
- ELECTRONIC STRUCTURES OF AZIRIDENIUM AND CYCLOPROPYLIDENE. HYPOVALENT ATOMS IN THREE-MEMBERED RINGS (1995) (18)
- HF/6-31G* energy surfaces for disaccharide analogs (2001) (18)
- Evidence for a Sigmatropic and an Ionic Pathway in the Winstein Rearrangement. (2018) (18)
- Efficient Prediction of Isotropic Hyperfine Coupling in Radicals Containing Phosphorus. A Systematic Comparison of UHF, PUHF, and UMP2 Spin Densities (1994) (18)
- Demonstration of tunable reactivity for meta-benzynes. (2005) (18)
- Isotactic Polymers with Alternating Lactic Acid and Oxetane Subunits from the Endoentropic Polymerization of a 14-Membered Ring (2004) (18)
- SMx Continuum Models for Condensed Phases (2006) (17)
- Mechanistic Insight into the Stereoselective Cationic Polymerization of Vinyl Ethers. (2020) (17)
- Prediction of (19)F NMR Chemical Shifts in Labeled Proteins: Computational Protocol and Case Study. (2016) (17)
- Multireference Electronic Structures of Fe-Pyridine(diimine) Complexes over Multiple Oxidation States. (2017) (17)
- Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory. (2017) (17)
- A class IV charge model for boron based on hybrid density functional theory (2003) (17)
- Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4 (2014) (17)
- Rapid quantum mechanical models for the computational estimation of C-H bond dissociation energies as a measure of metabolic stability. (2004) (17)
- Quantum chemical characterization of the cytosine: 2‐Aminopurine base pair (2001) (16)
- Intramolecular [4+2]-cycloadditions of nitroalkenes with olefins. 2 (1990) (16)
- Molecular orbital calculations on the P—S bond cleavage step in the hydroperoxidolysis of nerve agent VX (1998) (16)
- Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives (2017) (16)
- Biradical and zwitterionic cyclizations of oxy-substituted enyne-allenes. (2001) (16)
- Computational Electrochemistry: The Aqueous Ru 3+ jRu 2+ Reduction Potential (2007) (15)
- β-Oxo-δ-diimine Nickel Complexes: A Comparison of Tautomeric Active Species in Ethylene Polymerization Catalysis (2016) (15)
- Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study (2012) (15)
- Gallium and indium hydrazides. Molecular and electronic structure of In[N(SiMe3)NMe2]3 and related compounds. (2003) (15)
- On the factors that control the reactivity of meta-benzynes (2014) (15)
- Atomic layer deposition of Cu(i) oxide films using Cu(ii) bis(dimethylamino-2-propoxide) and water. (2017) (15)
- Efficient aminoacylation of the tRNA(Ala) acceptor stem: dependence on the 2:71 base pair. (2002) (15)
- Quantum Chemical Analysis of Heteroarylnitrenium Ions and Mechanisms for Their Self-Destruction (2000) (15)
- Quantum mechanical and 13C dynamic NMR study of 1,3-dimethylthiourea conformational isomerizations (1998) (14)
- Experimental and computational investigations of oxygen reactivity in a heme and tyrosyl radical-containing fatty acid α-(di)oxygenase. (2011) (14)
- Quantum chemical characterization of the reactions of guanine with the phenylnitrenium ion. (2001) (14)
- Paul Dowd and diradicals (1998) (14)
- Mononuclear Cu—O2 Complexes: Geometries, Spectroscopic Properties, Electronic Structures, and Reactivity (2007) (14)
- Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians. (2017) (14)
- Mechanism of intramolecular C–H bond activation in [(LCu)2(μ-O)2]2+ (L=1,4,7-trialkyl-1,4,7-triazacyclononane): quantum mechanical/molecular mechanical modeling (2003) (14)
- Perfluorocarbenes Produced by Thermal Cracking. Barriers to Generation and Rearrangement. (1999) (14)
- Prediction of Singlet−Triplet Splittings for Aryne Biradicals from 1H Hyperfine Interactions in Aryl Radicals (1997) (14)
- Synthesis and characterization of the first 2D neptunyl structure stabilized by side-on cation-cation interactions. (2013) (14)
- Application of a universal solvation model to nucleic acid bases: comparison of semiempirical molecular orbital theory, ab initio Hartree-Fock theory, and density functional theory. (1999) (14)
- Quantum Chemical Characterization of Singlet and Triplet Didehydroindenes (2001) (13)
- Calcium Vapor Adsorption on the Metal–Organic Framework NU-1000: Structure and Energetics (2016) (13)
- Hyperconjugation versus apicophilicity in trigonal-bipyramidal phosphorus species (1993) (13)
- 2,3-Didehydro-1,4-benzoquinone. A quantum thermochemical study (1999) (13)
- Density Functional Characterization of Methane Metathesis in ansa-[Bis(η5-2-indenyl)methane]ML Complexes [M = Sc, Y, Lu; L = CH3, CH2C(CH3)3] (2006) (13)
- Hydrogenative Carbon Dioxide Reduction Catalyzed by Mononuclear Ruthenium Polypyridyl Complexes: Discerning between Electronic and Steric Effects (2017) (13)
- Density Functional Characterization of Methane Metathesis with Cp*2MR (M = Sc, Y, Lu; R = Me, tBuCH2). Structural and Kinetic Consequences of Alkyl Steric Bulk (2006) (13)
- Why So Slow? Mechanistic Insights from Studies of a Poor Catalyst for Polymerization of ε-Caprolactone. (2017) (13)
- Where is the unpaired electron in the phosphoranyl radicals H3PS− and H3PSH? (1993) (13)
- Molecular orbital theory calculations of aqueous solvation effects on chemical equilibria [Erratum to document cited in CA115(19):207215n] (1991) (12)
- Atomic layer deposition of zinc oxide: Understanding the reactions of ozone with diethylzinc (2013) (12)
- Why metal-oxos react with dihydroanthracene and cyclohexadiene at comparable rates, despite having different C-H bond strengths. A computational study. (2016) (12)
- Substituent effects on benzyne electronic structures (2001) (12)
- Mechanisms and Factors Controlling Photoisomerization Equilibria, Ligand Exchange, and Water Oxidation Catalysis Capabilities of Mononuclear Ruthenium(II) Complexes (2015) (12)
- Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes (2021) (12)
- Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu. (2020) (12)
- Pi bonding and negative hyperconjugation in mono-, di-, and triaminoborane, -alane, -gallane, and -indane. (2003) (12)
- Mechanism of Initiation Stereocontrol in Polymerization of rac-Lactide by Aluminum Complexes Supported by Indolide–Imine Ligands (2020) (12)
- First Principles Non-Adiabatic Excited-State Molecular Dynamics in NWChem. (2020) (12)
- Exploring the Effects of Node Topology, Connectivity, and Metal Identity on the Binding of Nerve Agents and Their Hydrolysis Products in Metal-Organic Frameworks. (2020) (11)
- Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes (2013) (11)
- Modified carbon pseudopotential for use in ONIOM calculations of alkyl-substituted metallocenes. (2008) (11)
- The Molecular Path Approaching the Active Site in Catalytic Metal-Organic Frameworks. (2021) (11)
- Quantum chemical characterization of low-energy states of calicene in the gas phase and in solution. (2007) (11)
- Modeling The Effect of Solvation on Structure, Reactivity, and Partitioning of Organic Solutes: Utility in Drug Design (1999) (11)
- A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics. (2019) (11)
- Effect of G-1 on histidine tRNA microhelix conformation. (2003) (11)
- Quantum chemical characterization of the structures, thermochemical properties, and singlet-triplet splittings of didehydroquinolinium and didehydroisoquinolinium ions. (2005) (11)
- Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal–Organic Framework (2018) (11)
- Experimental and theoretical characterization of the 3,5-didehydrobenzoate anion: a negatively charged meta-benzyne. (2003) (11)
- Density-Functional Calculations of Radicals and Diradicals (1996) (11)
- Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules (2017) (11)
- Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework (2019) (11)
- When anomeric effects collide (2001) (11)
- Computational screening of metal–organic frameworks for biogas purification (2019) (10)
- Factors controlling selectivity in the ring-opening metathesis polymerization of 3-substituted cyclooctenes by monoaryloxide pyrrolide imido alkylidene (MAP) catalysts. (2014) (10)
- Metal ion size and coordination mode in complexes of a β-diketiminate ligand with pendant quinoline arms (2011) (10)
- Ab Initio Conformational and Stereopermutational Analyses of Phosphoranyl Radicals HP(OR)3 and P(OR)4 [R = H or CH3] (1995) (10)
- Features Section: Problem-Based Learning (1994) (10)
- Synthesis and Characterization of Electron-Deficient Asymmetrically Substituted Diarylindenotetracenes. (2018) (10)
- Prediction of tautomeric preferences and pKa values for oxyluciferin and its constituent heterocycles (2003) (10)
- Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory. (2018) (10)
- Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method. (2019) (9)
- Ab initio conformational and stereopermutational analysis of dihydroxyphosphoranyl, H2P(OH)2 (1994) (9)
- Modeling Free Energies of Solvation and Transfer (1998) (9)
- Can an ancillary ligand lead to a thermodynamically stable end-on 1 : 1 Cu-O2 adduct supported by a beta-diketiminate ligand? (2006) (9)
- AMOEBA force field parameterization of the azabenzenes (2014) (9)
- Universal Solvation Models (1998) (8)
- Quantum chemical characterization of the vertical electron affinities of didehydroquinolinium and didehydroisoquinolinium cations. (2006) (8)
- Characterization of High Explosives and Other Energetic Compounds by Computational Chemistry and Molecular Modeling. (2007) (8)
- Carboxylate Structural Effects on the Properties and Proton-Coupled Electron Transfer Reactivity of [CuO2CR]2+ Cores. (2019) (8)
- The stereostructures of [1,1′-bicyclohexyl]-2,2′-diones: A reassignment (1986) (8)
- The Two Faces of Tetramethylcyclam in Iron Chemistry: Distinct Fe-O-M Complexes Derived from [FeIV(Oanti/syn)(TMC)]2+ Isomers. (2017) (8)
- Theoretical prediction of linear free energy relationships using proton nucleomers (2008) (8)
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- Electronic Structure and Bonding in Hexacoordinate Silyl–Palladium Complexes Support from the National Science Foundation (CHE-9876792) is gratefully acknowledged. (2002) (7)
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- Quantum chemical conformational analysis and X-ray structure of 4-methyl-3-thiosemicarbazide (1996) (7)
- Modeling the Mechanism of CO2/Cyclohexene Oxide Copolymerization Catalyzed by Chiral Zinc β-Diiminates: Factors Affecting Reactivity and Isotacticity (2020) (7)
- Intramolecular [4 + 2]-cycloadditions of vinylnitrosonium cations with olefins (1987) (7)
- Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal–Organic Frameworks (2020) (7)
- A thermal decarbonylation of penam beta-lactams. (2008) (7)
- Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent. (2009) (7)
- Computational studies of open-shell phosphorus oxyacids. 1. Phosphorus-hydrogen bond homolysis in dehydrodioxophosphoranyl (H2PO2) (1990) (6)
- Isomerization and Selective Hydrogenation of Propyne: Screening of Metal-Organic Frameworks Modified by Atomic Layer Deposition. (2020) (6)
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- Dependence of isotropic hyperfine coupling in the fluoromethyl radical series on inversion angle (1991) (6)
- Density Functional Modeling of Ligand Effects on Electronic Structure and C-H Bond Activation Activity of Copper(III) Hydroxide Compounds. (2018) (6)
- Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman-Kwart Reactions. (2019) (6)
- AB INITIO CALCULATIONS ON P-C BOND CLEAVAGE IN PHOSPHORANYL RADICALS : IMPLICATIONS FOR THE BIODEGRADATION OF ORGANOPHOSPHONATE DERIVATIVES (1998) (6)
- Universal solvation model based on conductor-like screening model (2000) (6)
- Ab initio Characterization of [H3N×BH3]2, [H3N×AlH3]2, and [H3N×GaH3]2. (1998) (6)
- New methods for potential functions for simulating biological molecules (1997) (6)
- Internal loop-helix coupling in the dynamics of the RNA duplex (GC*C*AGUUCGCUGGC)2 (2002) (5)
- On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex. (2018) (5)
- Structural and dynamic variations in DNA hexamers containing T-T and F-F single and tandem internal mispairs (2004) (5)
- Erratum: "Molecular modeling of environmentally important processes: Reduction potentials" (Journal of Chemical Education (2004) vol. 81 (596-603)) (2007) (5)
- Facile Conversion of syn‐[FeIV(O)(TMC)]2+ into the anti Isomer via Meunier's Oxo–Hydroxo Tautomerism Mechanism (2018) (5)
- Crystal Engineering Using the Unconventional Hydrogen Bond. Synthesis, Structure, and Theoretical Investigation of Cyclotrigallazane. (1998) (4)
- Theoretical Characterization of Cycloaddition Reactions of the Cyclopropylcarbinyl Cation (1994) (4)
- A Precise and Scalable Post-Modification of Mesoporous Metal-Organic Framework NU-1000 Via Atomic Layer Deposition (2016) (4)
- Computational studies of open-shell phosphorus oxyacids. Cheletropic reaction of PO2 with H2 (1990) (4)
- QUANTUM CHEMICAL CONFORMATIONAL ANALYSIS OF DIHYDROXYSILICONATE ION H3SI(OH)2-. AN EXCEPTIONALLY FLUXIONAL PENTACOORDINATE 10-SI-5 SYSTEM (1995) (4)
- Correction to "Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes". (2017) (4)
- The electronic spectra of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: a theoretical study (2005) (4)
- Diels-Alder/Ene Reactivities of 2-(1´-Cycloalkenyl)thiophenes and 2-(1´-Cycloalkenyl)benzo[b]thiophenes with N-Phenylmaleimides: Role of Cycloalkene Ring Size on Benzothiophene and Dibenzothiophene Product Distributions. (2020) (4)
- Monoaza-analogs† of trimethylenemethane. Isoelectronic similarities and differences (1998) (3)
- Models for dioxygen activation by the CuB site of dopamine beta-monooxygenase and peptidylglycine alpha-hydroxylating monooxygenase. (2006) (3)
- Ethylene polymerization by zirconocene catalysis (1999) (3)
- Three polymorphs of 4-4′-diiodobenzalazine, and 4-chloro-4′-iodobenzalazine (2007) (3)
- Erratum: Comment by Prof. Cramer, Mr. Hawkins and Prof. Truhlar in Faraday symposium 29 on potential-energy surfaces and organic reaction paths (Journal of the Chemical Society, Faraday Transactions (1994) 90 (1802-1804) (1994) (3)
- Correction to "A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst". (2016) (3)
- Quantum Chemical Characterization of Water Oxidation Catalysts (2014) (3)
- Localized Active Space Pair-Density Functional Theory. (2021) (3)
- Structure and Reactivity in Aqueous Solution. An Overview. (1995) (3)
- Dyall K G, Fægri K, Jr.: Introduction to Relativistic Quantum Chemistry (2008) (3)
- Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3 [(UVIO2)2(μ-O2)] 3}30- Polyoxometalate. (2012) (3)
- Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [ RuII ( damp ) ( bpy ) ( H 2 O ) ] 2 + † (2012) (3)
- Quantum chemical studies of molecules incorporating a Cu 2 O 22 + core (2009) (3)
- Erratum: “Density functional solvation model based on CM2 atomic charges” [J. Chem. Phys. 109, 9117 (1998); 111, 5624 (E) (1999)] (2000) (3)
- Pseudo-two-dimensional structures (HXYH)3n2H6n (XY = GaN, SiC, GeC, SiSi, or GeGe; n = 1-3): density functional characterization of structures and energetics. (2006) (3)
- Erratum: Computational electrochemistry: Aqueous one-electron oxidation potentials for substituted anilines (Physical Chemistry Chemical Physics (2000) 2 (1231)) (2000) (2)
- A Cooperative Molecular Modeling Exercise— The Hypersurface as Classroom (2001) (2)
- A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory. (2003) (2)
- Title Tuning the Surface Chemistry of Metal Organic Framework Nodes : Proton Topology of the Metal-Oxide-Like Zr 6 Nodes of UiO-66 and NU-1000 Permalink (2017) (2)
- Removing methyl-tert-butyl ether (MTBE) from water: The kinetics and mechanisms behind the electron beam advanced oxidation process (2004) (2)
- J.J. Li: Name reactions – A collection of detailed reaction mechanisms (2002) (2)
- New Tools for Rational Drug Design (1999) (2)
- Problems and questions in the molecular modeling of biomolecules (1994) (2)
- Localized Active Space-State Interaction: a Multireference Method for Chemical Insight. (2022) (2)
- An ab initio electronic structure study of methyl adsorption and reaction on cluster models for the diamond surface (2001) (2)
- Correction to “Computationally Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization” (2017) (2)
- Intermolecular (4 + 2)-Cycloadditions of Nitroalkenes with Cyclic Olefins. Transformations of Cyclic Nitronates. (1987) (2)
- New Perspectives in Theoretical Chemistry (2006) (2)
- Erratum: Theoretical models on the Cu2O2 torture track: Mechanistic implications for oxytyrosinase and small-molecule analogues (Journal of Physical Chemistry A (2006) 110A (1991-2004)) (2007) (2)
- The Shape of Sucrose Molecules (2004) (2)
- Erratum: Theoretical character-ization of end-on and side-on peroxide coordination in ligated Cu2O2 models (Journal of Physical Chemistry A (2006) 110A (11557-11568)) (2007) (2)
- Multireference Methods are Realistic and Useful Tools for Modeling Catalysis (2022) (2)
- Mechanism and Design Principles for Controlling Stereoselectivity in the Copolymerization of CO2/Cyclohexene Oxide by Indium(III) Phosphasalen Catalysts (2021) (2)
- Structures of four o‐nitrobenzonitriles (1996) (2)
- Development of a Highly Responsive Organofluorine Temperature Sensor for 19F Magnetic Resonance Applications. (2022) (1)
- Perspectives on Theoretical Chemistry (2012) (1)
- New MP2 Database of Nucleic Acid Base Trimers: How Well Reproduce DFT Methods Structure and Binding Energies? (2008) (1)
- Validation of density functional modeling protocols on experimental bis(mu-oxo)/mu-eta2:eta2-peroxo dicopper equilibria. (2007) (1)
- Correction to “Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications” (2015) (1)
- Mixed metal bis(mu-oxo) complexes with [CuM(mu-O)2]n+(M = Ni(III) or Pd(II)) cores. (2004) (1)
- 2‐Formylbenzonitrile (2006) (1)
- Computationally Studies of Open-Shell Phosphorus Oxyacids. Part 3. Theoretical Rotation, Pseudorotation, and Pseudoinversion Barriers for the Hydroxyphosphoranyl Radical. (1991) (1)
- Erratum: “A class IV charge model for molecular excited states” [J. Chem. Phys. 110, 724 (1999)] (1999) (1)
- The only thing committees have to fear (1991) (1)
- Quantum Chemical Characterization of Cycloaddition Reactions Between the Hydroxyallyl Cation and Dienes of Varying Nucleophilicity. (1998) (1)
- Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater (2002) (1)
- A new century of theoretical chemistry (2000) (1)
- Stereoregular functionalized polysaccharides via cationic ring-opening polymerization of biomass-derived levoglucosan (2022) (1)
- Erratum: Molecular Orbital Theory Calculations of Aqueous Solvation Effects on Chemical Equilibria (Journal of the American Chemical Society (1991) 113(22) (8552–8554) (10.1021/ja00022a069)) (1991) (1)
- Fifty years of TCA (2012) (1)
- Bergman, Aza-Bergman, and Protonated Aza-Bergman Cyclizations and Intermediate 2,5-Arynes: Chemistry and Challenges to Computation. (1998) (0)
- Y2K (1999) (0)
- ffi cient method to study large , strongly correlated , conjugated systems † (2017) (0)
- Structural Single Fe(II) Sites in MIL-Type Metal Or-Ganic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol (2018) (0)
- Water oxidation mechanisms of Ru-Hbpp, cis-(bpy)(2)Ru(OH2)(2) and Ru(DAMP)(bpy) catalysts (2011) (0)
- Erratum: "Systematic comparison of the benzynes, pyridynes, and pyridynium cations and characterization of the Bergman cyclization of Z-but-1-3-yn-1-yl isonitrile to the meta diradical 2,4-pyridyne," (International Journal of Mass Spectrometry (2000) 201 (1-15) PII S1387380600001603)) (2000) (0)
- 4. Bioinspired Coordination Chemistry (2007) (0)
- Intramolecular (4 + 2) Cycloadditions of Nitroalkenes with Olefins. Part 2. (1991) (0)
- Sugar anomerism – a short and sweet digression Perspective on “The application of ab initio molecular orbital theory to the anomeric effect” (2000) (0)
- Viewpoints on Education and Outreach: COSEE Scientists Share Their Work (Invited) (2010) (0)
- Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models (2007) (0)
- Systematic nomenclature of organic chemistry, D. Hellwinkel, Springer-Verlag, Berlin Heidelberg New York, 2001, 35 tables, 228 pages, soft-cover, $ 19.95 (2002) (0)
- Correction: Atomic layer deposition of Cu(i) oxide films using Cu(ii) bis(dimethylamino-2-propoxide) and water. (2017) (0)
- A Universal Approach to Solvation Modeling (2008) (0)
- A Carbon-Free Sandwich Complex [(P5)2Ti]2-. (2010) (0)
- Modeling anomeric effects (2004) (0)
- Computational electrochemistry: A study of redox potentials in aqueous solution (2000) (0)
- Erratum to: Fifty years of TCA (2012) (0)
- MOF: creating an educational game on nanotechnology through simulation-driven optimization (2016) (0)
- Assessing abiotic reduction of nitroaromatic groundwater contaminants in using compound-specific stable isotope analysis (2008) (0)
- N–O bond cleavage mechanism(s) in nitrous oxide reductase (2012) (0)
- Development of methods for predicting solvation and separation for energetic materials in supercritical fluids (2002) (0)
- Tuning Zr 6 MOF Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts (2017) (0)
- Impact of dihydrogen bonding on lattice energies and sublimation enthalpies of crystalline [H2GaNH2]3, [H2BNH2]3 and [H2GeCH2]3 (2019) (0)
- Thermochemistry, solvation, and dynamics (1999) (0)
- Trimers of Nucleic Acid Bases: Comparison of Empirical, DFT and High Level Correlated Ab initio Data with Experiment (2006) (0)
- Structural and Spectroscopic Characterization of Reaction In- termediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst (2016) (0)
- Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions (I) in the Gas Phase and Aqueous Solution (1999) (0)
- Erratum: Factors controlling regioselectivity in the reduction of polynitroaromatics in aqueous solution (Environmental Science and Technology (1996) 30: (3028-38)) (1997) (0)
- Synthesis of TiO 2-stabilized Single-site Oxozirconium Clusters through Nanocasting in NU-1000 (2016) (0)
- Correction to Understanding the Mechanism of Polymerization of ε-Caprolactone Catalyzed by Aluminum Salen Complexes. (2017) (0)
- Nanoporous Materials Genome Center All-Hands Meeting (2014) (0)
- Computational Chemical Dynamics: From Gas- Phase to Condensed - Phase Systems (Poster Book) (2004) (0)
- Tuning Zr-6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion (2017) (0)
- Erratum: 2,3-Didehydro-1,4-benzoquinone. A quantum thermochemical study (J. Chem. Soc., Perkin Trans. (1999) 2 (2273)) (2000) (0)
- The Effect of Lithium Ion on the Stereoselectivity of the Intramolecular Michael Addition of an N-Arylsulfoximine Anion (2019) (0)
- (1) the use of Nitrosoalkenes, Vinylnitrosonium cations, and Nitroalkenes in Heterodiene (4+2); Cycloadditions. (2) Experimental, spectroscopic, and theoretical investigations of Phosphorus (V) stabilized Allyl anions (1988) (0)
- Genome and Large-scale Screening of Nanoporous Materials 9:00 am Predictive Materials Discovery: Finding Optimal Zeolites for Challenging Separation and Chemical Conversions (2016) (0)
- Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks (2015) (0)
- Erratum: Quantum chemical analysis of para-substitution effects on the electronic structure of phenylnitrenium ions in the gas phase and aqueous solution (Journal of American Chemical Society (1998) 120 (11778-11783)) (1999) (0)
- Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory** (2012) (0)
- Density Functional Theory for Transition Metals and Transition Metal Chemistry (2010) (0)
- MODELLING METAL–ORGANIC FRAMEWORKS AND OTHER FUNCTIONAL MATERIALS WITH ELECTRONIC STRUCTURE THEORIES (2021) (0)
- Modeling the Hydrolysis of Phosphonate and Phosphate Esters (2001) (0)
- The redox potential of DDT: An environmental perspective (2003) (0)
- Mpw1k Applications Benchmark Ab Initio Energy Profiles for the Gas-phase Sn2 Reactions Y-+ Ch3x Tautomerization and Dissociation of Dimethyl Phosphonate Ions (ch3o)2p(h)=o.bul.+: Theory and Experiment in Concert Transition State for Intramolecular C-h Bond Cleavage in [(lcu)2(µ-o)2]2+ (l = 1,4,7-tri (0)
- Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes. (2019) (0)
- Corrigendum: On the Nature of Actinide– and Lanthanide–Metal Bonds in Heterobimetallic Compounds (2011) (0)
- Prepare to buy more [7] (1990) (0)
- Perspectives on Theoretical Chemistry : Five Decades of Theoretical Chemistry Accounts and Theoretica Chimica Acta (2012) (0)
- Electronic structure and bonding of lanthanoid ( III ) carbonates w (2012) (0)
- Erratum: “Density functional solvation model based on CM2 atomic charges” [J. Chem. Phys. 109, 9117 (1998)] (1999) (0)
- Metal–Organic Frameworks with Metal–Catecholates for O₂/N₂ Separation (2019) (0)
- Supporting Data for “Why So Slow? Mechanistic Insights from Studies of a Poor Catalyst for Polymerization of ε-Caprolactone” (2017) (0)
- Y[sub 2]K (1999) (0)
- Shortening time to Ph.D [6] (multiple letters) (1991) (0)
- Erratum: Mechanistic analysis of water oxidation catalyzed by mononuclear copper in aqueous bicarbonate solutions (Catalysis Science and Technology (2014) 4 (2484-2489)) (2014) (0)
- Enabling Computational Technologies for the Accurate Prediction/Description of Molecular Interactions in Condensed Phases (2014) (0)
- QM/MM DISTORTION ENERGIES IN DI- AND OLIGOSACCHARIDES COMPLEXED WITH PROTEINS [1] (2002) (0)
- Continuum Models for Condensed Phases (2007) (0)
- Correction to Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand. (2017) (0)
- Scientific Computation Application Partnerships in Materials and Chemical Sciences, Charge Transfer and Charge Transport in Photoactivated Systems, Developing Electron-Correlated Methods for Excited State Structure and Dynamics in the NWChem Software Suite (2017) (0)
- Saying farewell and welcoming new leadership (2014) (0)
- Intramolecular (4+2)‐Cycloadditions of Vinylnitrosonium Cations with Olefins. (1987) (0)
- The Stereostructures of [1,1′‐Bicyclohexyl]‐2,2′‐diones: A Reassignment. (1986) (0)
- Biradical and Zwitterionic Cyclizations of Oxy-Substituted Enyne-Allenes (2001) (0)
- Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study B (2016) (0)
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