James T. Muckerman

James T. Muckerman's AcademicInfluence.com Rankings

James T. Muckerman

Chemistry

#3927

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#4977

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chemistry Degrees

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Chemistry

James T. Muckerman's Degrees

PhD Chemistry University of California, Berkeley
Masters Chemistry University of California, Berkeley
Bachelors Chemistry Stanford University

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James T. Muckerman'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

Hydrogen-evolution catalysts based on non-noble metal nickel-molybdenum nitride nanosheets. (2012) (1076)
CO2 Hydrogenation to Formate and Methanol as an Alternative to Photo- and Electrochemical CO2 Reduction. (2015) (988)
Recent developments in transition metal carbides and nitrides as hydrogen evolution electrocatalysts. (2013) (911)
Highly active and durable nanostructured molybdenum carbide electrocatalysts for hydrogen production (2013) (789)
Reversible hydrogen storage using CO2 and a proton-switchable iridium catalyst in aqueous media under mild temperatures and pressures (2012) (729)
Hydrogen oxidation and production using nickel-based molecular catalysts with positioned proton relays. (2006) (447)
Thermodynamics and kinetics of CO2, CO, and H+ binding to the metal centre of CO2 reduction catalysts. (2012) (445)
Mechanism of water oxidation by single-site ruthenium complex catalysts. (2010) (408)
Mononuclear ruthenium(II) complexes that catalyze water oxidation. (2008) (325)
Biomass-derived electrocatalytic composites for hydrogen evolution (2013) (297)
Nature of hydrogen interactions with Ni(II) complexes containing cyclic phosphine ligands with pendant nitrogen bases (2007) (273)
Reactive Scattering Cross Sections III: Quasiclassical and Semiclassical Methods (1979) (245)
Monte Carlo Calculations of Energy Partitioning and Isotope Effects in Reactions of Fluorine Atoms with H2, HD, and D2 (1971) (233)
Classical Dynamics of the Reaction of Fluorine Atoms with Hydrogen Molecules. II. Dependence on the Potential Energy Surface (1972) (193)
Mechanisms for CO production from CO2 using reduced rhenium tricarbonyl catalysts. (2012) (192)
Second-coordination-sphere and electronic effects enhance iridium(III)-catalyzed homogeneous hydrogenation of carbon dioxide in water near ambient temperature and pressure (2012) (191)
Theoretical studies of the mechanism of catalytic hydrogen production by a cobaloxime. (2011) (188)
Some useful discrete variable representations for problems in time-dependent and time-independent quantum mechanics (1990) (178)
Water oxidation by a ruthenium complex with noninnocent quinone ligands: possible formation of an O-O bond at a low oxidation state of the metal. (2008) (174)
Nickel(II) macrocycles: highly efficient electrocatalysts for the selective reduction of CO2 to CO (2012) (161)
Water oxidation by a mononuclear ruthenium catalyst: characterization of the intermediates. (2011) (160)
Toward more efficient photochemical CO2 reduction: Use of scCO2 or photogenerated hydrides (2010) (147)
Ruthenium complexes with non-innocent ligands: Electron distribution and implications for catalysis (2010) (146)
Mechanistic Insight through Factors Controlling Effective Hydrogenation of CO2 Catalyzed by Bioinspired Proton-Responsive Iridium(III) Complexes (2013) (144)
Cp*Co(III) catalysts with proton-responsive ligands for carbon dioxide hydrogenation in aqueous media. (2013) (125)
A theoretical study of the potential energy surface for the reaction OH+CO→H+CO2 (2001) (117)
Highly Robust Hydrogen Generation by Bioinspired Ir Complexes for Dehydrogenation of Formic Acid in Water: Experimental and Theoretical Mechanistic Investigations at Different pH (2015) (116)
Formic acid dehydrogenation with bioinspired iridium complexes: a kinetic isotope effect study and mechanistic insight. (2014) (111)
First-principles study of Ti-catalyzed hydrogen chemisorption on an Al surface: a critical first step for reversible hydrogen storage in NaAlH4. (2005) (108)
Understanding the role of Ti in reversible hydrogen storage as sodium alanate: a combined experimental and density functional theoretical approach. (2006) (107)
Comment on "Multiple Potential Energy Surfaces for Reactions of Species in Degenerate Electronic States" by D. G. Truhlar (1972) (104)
First-Principles Studies of the Structural and Electronic Properties of the (Ga1-xZnx)(N1-xOx) Solid Solution Photocatalyst (2008) (104)
HOCO radical chemistry. (2010) (103)
Interconversion of CO2 and formic acid by bio-inspired Ir complexes with pendent bases. (2013) (98)
Toward the accurate calculation of pKa values in water and acetonitrile. (2013) (97)
Thermodynamic and kinetic hydricity of ruthenium(II) hydride complexes. (2012) (97)
Classical Dynamics of the Reaction of Fluorine Atoms with Hydrogen Molecules. III. The Hot‐Atom Reactions of 18F with HD (1972) (96)
CO2 Hydrogenation Catalyzed by Iridium Complexes with a Proton-Responsive Ligand. (2015) (95)
Nonadiabatic dynamics of positive charge during photocatalytic water splitting on GaN(10-10) surface: charge localization governs splitting efficiency. (2013) (91)
Tungsten carbide-nitride on graphene nanoplatelets as a durable hydrogen evolution electrocatalyst. (2014) (89)
Positional Effects of Hydroxy Groups on Catalytic Activity of Proton-Responsive Half-Sandwich Cp*Iridium(III) Complexes (2014) (83)
Efficient H2 generation from formic acid using azole complexes in water (2014) (83)
A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules (2002) (82)
Quasiclassical trajectory investigation of the reaction O( 1D)+H2 (1982) (77)
Photochemical and radiolytic production of an organic hydride donor with a Ru(II) complex containing an NAD+ model ligand. (2007) (77)
Wire versus tube: stability of small one-dimensional ZnO nanostructures. (2007) (77)
Photocatalytic Water Oxidation at the GaN (101̄0)-Water Interface (2010) (74)
Push or Pull? Proton Responsive Ligand Effects in Rhenium Tricarbonyl CO2 Reduction Catalysts. (2015) (73)
Why is Re-Re bond formation/cleavage in [Re(bpy)(CO)3]2 different from that in [Re(CO)5]2? Experimental and theoretical studies on the dimers and fragments. (2004) (70)
Information theoretic prior functions for large molecular systems (1989) (69)
Characterization of redox states of Ru(OH(2))(Q)(tpy)(2+) (Q = 3,5-di-tert-butyl-1,2-benzoquinone, tpy = 2,2':6',2''-terpyridine) and related species through experimental and theoretical studies. (2009) (69)
Water oxidation with mononuclear ruthenium(II) polypyridine complexes involving a direct Ru(IV)═O pathway in neutral and alkaline media. (2013) (66)
Mechanism of hydride donor generation using a Ru(II) complex containing an NAD+ model ligand: pulse and steady-state radiolysis studies. (2008) (65)
Computational Investigation of Internal Excitation in Nonreactive Molecular Collisions: Resonances in Rotational Excitation (1968) (63)
In Situ XRD Studies of ZnO/GaN Mixtures at High Pressure and High Temperature: Synthesis of Zn-Rich (Ga1−xZnx)(N1−xOx) Photocatalysts (2010) (63)
Experimental and Theoretical Investigations on the Methyl−Methyl Recombination Reaction (2003) (62)
Preparation of (Ga1−xZnx)(N1−xOx) Photocatalysts from the Reaction of NH3 with Ga2O3/ZnO and ZnGa2O4: In Situ Time-Resolved XRD and XAFS Studies (2009) (61)
Charge exchange and chemical reaction in the H2++H2 system. I. Characterization of the potential energy surfaces and nonadiabatic regions (1978) (61)
A classical path approach to reactive scattering. I. Use of hyperspherical coordinates (1988) (61)
Calculation of thermodynamic hydricities and the design of hydride donors for CO2 reduction (2012) (60)
Desulfurization of SO2 and Thiophene on Surfaces and Nanoparticles of Molybdenum Carbide: Unexpected Ligand and Steric Effects (2004) (60)
Interconversion of Formic Acid and Carbon Dioxide by Proton-Responsive, Half-Sandwich Cp*IrIII Complexes: A Computational Mechanistic Investigation (2016) (59)
Highly efficient D2 generation by dehydrogenation of formic acid in D2O through H+/D+ exchange on an iridium catalyst: application to the synthesis of deuterated compounds by transfer deuterogenation. (2012) (59)
Generation of a RuII-semiquinone-anilino-radical complex through the deprotonation of a RuIII-semiquinone-anilido complex. (2007) (59)
First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces. (2014) (58)
Optimally controlled five‐laser infrared multiphoton dissociation of HF (1994) (58)
Mechanistic studies of hydrogen evolution in aqueous solution catalyzed by a tertpyridine-amine cobalt complex. (2015) (54)
Water Adsorption on the GaN (101̅0) Nonpolar Surface (2009) (51)
Direction to practical production of hydrogen by formic acid dehydrogenation with Cp*Ir complexes bearing imidazoline ligands (2016) (51)
Isotopic Studies of the Proton–Hydrogen Molecule Reaction (1971) (50)
Proton management as a design principle for hydrogenase-inspired catalysts (2011) (50)
CO2 Hydrogenation Catalysts with Deprotonated Picolinamide Ligands (2017) (49)
Mechanism of water oxidation by [Ru(bda)(L)2]: the return of the "blue dimer". (2015) (49)
Efficient Hydrogen Storage and Production Using a Catalyst with an Imidazoline-Based, Proton-Responsive Ligand. (2017) (48)
Pressure-induced structural and electronic changes in α-Al H3 (2006) (46)
MRCI Calculations of the Lowest Potential Energy Surface for CH3OH and Direct ab Initio Dynamics Simulations of the O(1D) + CH4 Reaction† (2004) (46)
Importance sampling and histogrammic representations of reactivity functions and product distributions in Monte Carlo quasiclassical trajectory calculations (1978) (45)
New water oxidation chemistry of a seven-coordinate ruthenium complex with a tetradentate polypyridyl ligand. (2014) (45)
Mechanism of Photocatalytic Reduction of CO2 by Re(bpy)(CO)3Cl from Differences in Carbon Isotope Discrimination (2016) (44)
Sulfur adsorption and sulfidation of transition metal carbides as hydrotreating catalysts (2005) (43)
Probabilities for classically forbidden transitions using classical and classical path methods. [cross sections, partial waves, classical path method] (1976) (43)
Classical mechanics of recombination via the resonance complex mechanism: H + H + M → H2 + M for M = H, H2, He, and Ar (1974) (42)
Hydride ion transfer from ruthenium(II) complexes in water: kinetics and mechanism. (2010) (42)
Density Functional Kinetic Monte Carlo Simulation of Water–Gas Shift Reaction on Cu/ZnO (2013) (41)
On the valence bond diatomics‐in‐molecules method. II. Application to the valence states of FH2 (1979) (40)
Biomass-derived high-performance tungsten-based electrocatalysts on graphene for hydrogen evolution (2015) (39)
Chemical reactivity of metcar Ti8C12, nanocrystal Ti14C13 and a bulk TiC(001) surface: A density functional study (2003) (39)
Photochemical stereospecific hydrogenation of a Ru complex with an NAD(+)/NADH-type ligand. (2009) (38)
Photocatalytic CO2 Reduction by Trigonal-Bipyramidal Cobalt(II) Polypyridyl Complexes: The Nature of Cobalt(I) and Cobalt(0) Complexes upon Their Reactions with CO2, CO, or Proton. (2018) (37)
Striking Differences in Properties of Geometric Isomers of [Ir(tpy)(ppy)H](+): Experimental and Computational Studies of their Hydricities, Interaction with CO2, and Photochemistry. (2015) (37)
On the valence bond diatomics‐in‐molecules method. I. A projection operator reformulation (1979) (37)
Hydroxy-substituted pyridine-like N-heterocycles: versatile ligands in organometallic catalysis (2013) (36)
Imaging O(3P)+alkane reactions in crossed molecular beams: Vertical versus adiabatic H abstraction dynamics (2002) (36)
Applications of classical trajectory techniques to reactive scattering (1981) (35)
Direct ab initio dynamics study of the OH + HOCO reaction. (2005) (35)
Critical evaluation of classical trajectory surface-hopping methods as applied to the H2+ + H2 system (1987) (34)
Experimental and theoretical studies of the near-infrared spectrum of bromomethylene (2001) (34)
Efficient Cp*Ir Catalysts with Imidazoline Ligands for CO2 Hydrogenation (2015) (34)
Rate constants from Monte Carlo quasi-classical trajectory calculations. A procedure for importance sampling (1979) (33)
Exploring the intermediates of photochemical CO2 reduction: reaction of Re(dmb)(CO)3 COOH with CO2. (2012) (31)
Competition between photochemistry and energy transfer in ultraviolet-excited diazabenzenes. I. Photofragmentation studies of pyrazine at 248 nm and 266 nm (2000) (31)
Studies of the 193 nm photolysis of diethyl ketone and acetone using time-resolved Fourier transform emission spectroscopy (1995) (30)
A classical path approach to reactive scattering. II. Apparatus for three‐dimensional applications (1989) (30)
Comparison of quasiclassical trajectory and classical S‐matrix treatments of collinear collisions of F and D2 (1974) (30)
Substituents dependent capability of bis(ruthenium-dioxolene-terpyridine) complexes toward water oxidation. (2011) (29)
Desorption of vibrationally excited adsorbates in competition with relaxation: A classical picture (1990) (29)
Kinetics and Product Study of the Reaction of CH3 Radicals with O(3P) Atoms Using Time Resolved Time-of-Flight Spectrometry (1999) (28)
Computational investigation of structural and electronic properties of aqueous interfaces of GaN, ZnO, and a GaN/ZnO alloy. (2014) (28)
Axis-Switching and Coriolis Coupling in the Ã(010)- X∼(000) Transitions of DCCl and HCCl (2002) (28)
Iridium Complexes with Proton-Responsive Azole-Type Ligands as Effective Catalysts for CO2 Hydrogenation. (2017) (27)
Noninnocent Proton-Responsive Ligand Facilitates Reductive Deprotonation and Hinders CO2 Reduction Catalysis in [Ru(tpy)(6DHBP)(NCCH3)](2+) (6DHBP = 6,6'-(OH)2bpy). (2016) (26)
Vibrational eigenvalues and eigenfunctions for planar acetylene by wave-packet propagation, and its mode-selective infrared excitation (1997) (26)
Interaction of CO, O, and S with metal nanoparticles on Au(111): A theoretical study (2003) (25)
The Trans Effect in Electrocatalytic CO2 Reduction: Mechanistic Studies of Asymmetric Ruthenium Pyridyl-Carbene Catalysts. (2019) (25)
Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step (2015) (24)
A K-dependent adiabatic approximation to the Renner-Teller effect for triatomic molecules (2002) (24)
Formation and bonding of alane clusters on Al(111) surfaces studied by infrared absorption spectroscopy and theoretical modeling. (2008) (23)
Calculation of the vibrational levels of electronically excited argon-hydroxyl (A2.SIGMA.+) using a proposed potential energy surface and analytic discrete variable representations (1991) (23)
More on the multidimensional surface intersection problem and classical trajectory surface hopping (1976) (23)
Complete Partial‐Wave Treatment of Compound‐State (Rotational Excitation) Resonances in Subthreshold Scattering of an Atom by a Diatomic Molecule (1970) (23)
Transition state characterization for the reversible binding of dihydrogen to bis(2,2'-bipyridine)rhodium(I) from temperature- and pressure-dependent experimental and theoretical studies. (2006) (23)
Time-resolved FTIR studies of the photodissociation of pyruvic acid at 193 nm (1992) (22)
Internal Excitation in Nonreactive Molecular Collisions: Resonance Widths in the Scattering of an Atom by a Rigid Rotor (1969) (22)
A theoretical investigation of microscopic dynamics and time scales of predesorption processes (1989) (22)
The Ti8C12 Metcar: A New Model Catalyst for Hydrodesulfurization (2004) (21)
Sampling of semiclassically quantized polyatomic molecule vibrations by an adiabatic switching method: Application to quasiclassical trajectory calculations (1995) (21)
The deposition of Mo nanoparticles on Au(1 1 1) from a Mo(CO)6 precursor: effects of CO on Mo–Au intermixing (2003) (21)
Local modes and cross‐correlation functions (1983) (21)
Quantum dynamics of the photoinitiated unimolecular dissociation of HOCO (2002) (20)
Picolinamide-Based Iridium Catalysts for Dehydrogenation of Formic Acid in Water: Effect of Amide N Substituent on Activity and Stability. (2018) (20)
Gas- phase interaction of thiophene with the Ti8C12+ and Ti8C12 met-car clusters (2006) (20)
Computational study of the geometry and properties of the metcars Ti8C12 and Mo8C12 (2003) (20)
Repetitively sampled time-of-flight mass spectrometry for gas-phase kinetics studies (1999) (20)
Valence bond diatomics-in-molecules (DIM) treatment of collinear interactions of Group IIa and IIb metal atoms with hydrogen halides: Application to the CaHCl system (1980) (20)
Symmetry-adapted filter diagonalization: Calculation of the vibrational spectrum of planar acetylene from correlation functions (1998) (20)
Energetics and molecular dynamics of the reaction of HOCO with HO(2) radicals. (2008) (20)
Ab initio and direct dynamics study of the reaction of Cl atoms with HOCO. (2008) (20)
Quantum force molecular dynamics study of the reaction of O atoms with HOCO. (2007) (19)
Site-dependent activity of atomic Ti catalysts in Al-based hydrogen storage materials. (2012) (18)
Reactivity of a fac-ReCl(α-diimine)(CO)3 complex with an NAD+ model ligand toward CO2 reduction. (2014) (18)
Oxidation state characterization of ruthenium 2-iminoquinone complexes through experimental and theoretical studies. (2010) (18)
Solution of the time-dependent Schrödinger equation employing a basis of explicit discrete-coordinate eigenfunctions: spherical and azimuthal symmetry, adiabaticity, and multiphoton excitation of a rotating Morse oscillator (1991) (18)
Potential energy surfaces and vibrational energy levels of DCCl and HCCl in three low-lying states (2006) (17)
Interconversion of CO2/H2 and Formic Acid Under Mild Conditions in Water: Ligand Design for Effective Catalysis (2014) (17)
Highly Efficient and Selective Methanol Production from Paraformaldehyde and Water at Room Temperature (2018) (17)
Additive-Free Ruthenium-Catalyzed Hydrogen Production from Aqueous Formaldehyde with High Efficiency and Selectivity (2018) (17)
The E3Π–X3Δ Transition of Jet-Cooled TiO Observed in Absorption (2002) (16)
Internal excitation in non-reactive molecular collissions: resonances in elastic scattering of atoms by diatomic molecules☆ (1968) (16)
Thermodynamics and Kinetics of CO2, CO, and H+ Binding to the Metal Center of CO2 Reduction Catalysts (2012) (15)
Kinetics and thermodynamics of small molecule binding to pincer-PCP rhodium(I) complexes. (2013) (15)
Time‐resolved Fourier transform infrared study of the photodissociation of 1,1‐difluoroethene at 193 nm (1994) (15)
Experimental and computational studies of binding of dinitrogen, nitriles, azides, diazoalkanes, pyridine, and pyrazines to M(PR(3))(2)(CO)(3) (M = Mo, W; R = Me, (i)Pr). (2009) (14)
Quantum molecular dynamics study of the reaction of O2 with HOCO. (2006) (14)
MODE-SELECTIVE INFRARED EXCITATION OF LINEAR ACETYLENE (1995) (14)
Collisions and umbilic catastrophes the hyperbolic umbilic canonical diffraction integral (1983) (14)
Electrodeposition of Pt onto RuO2(110) Single-Crystal Surface (2007) (13)
Investigation of LiAlH4-THF formation by direct hydrogenation of catalyzed Al and LiH. (2012) (13)
Dissociation pressures and compositions of quinol clathrates of methane and methyl fluoride (1969) (13)
The chemical activity of metal compound nanoparticles: importance of electronic and steric effects in M8C12 (M=Ti, V, Mo) metcars. (2004) (13)
Ab initio and direct dynamics studies of the reaction of singlet methylene with acetylene and the lifetime of the cyclopropene complex. (2005) (13)
Kinetic studies of the photoinduced formation of transition metal–dinitrogen complexes using time-resolved infrared and UV–vis spectroscopy (2006) (12)
Conditions for the equivalence of the "surface hopping" and complex-valued time methods to affect nonadiabatic transitions (1976) (12)
Direct measurements of rate constants and activation volumes for the binding of H2, D2, N2, C2H4, and CH3CN to W(CO)3(PCy3)2: theoretical and experimental studies with time-resolved step-scan FTIR and UV-vis spectroscopy. (2006) (12)
Bright-state expansion and optimal control of highly excited polyatomics (1995) (12)
Empirical potential energy surface for the Hg+I2 reaction (1977) (12)
Vibrational energy transfer and reactivity in HO+CO collisions (2002) (11)
Classical dynamics of three-body recombination via the resonance complex mechanism (1972) (11)
Fourier‐transform spectrophotometer for time‐resolved emission measurements using a 100‐point transient digitizer (1993) (11)
Functionalized cyclopentadienyl rhodium(III) bipyridine complexes: synthesis, characterization, and catalytic application in hydrogenation of ketones. (2013) (10)
Catalytic Reactions Using Transition-Metal-Complexes Toward Solar Fuel Generation (2008) (10)
Steric effect for proton, hydrogen-atom, and hydride transfer reactions with geometric isomers of NADH-model ruthenium complexes. (2012) (10)
On the use of grid methods for the solution of reactive scattering problems in hyperspherical coordinates (1990) (10)
Recent Developments in Transition Metal Carbides and Nitrides as Hydrogen Evolution Electrocatalysts (2013) (10)
Predicted spectrum of subthreshold rotational compound state resonance: pH2XE and oD2Xe (1969) (10)
First‐Principles Study of Ti‐Catalyzed Hydrogen Chemisorption on an Al Surface: A Critical First Step for Reversible Hydrogen Storage in NaAlH4. (2005) (10)
Four-Electron-Donor Hemilabile η3-PPh3 Ligand that Binds through a C═C Bond Rather than an Agostic C−H Interaction, and Displacement of the C═C by Methyl Iodide or Water (2008) (10)
An improved quasiclassical trajectory method for state to state reactive scattering cross sections and rate constants (1984) (10)
Theoretical investigation of the binding of small molecules and the intramolecular agostic interaction at tungsten centers with carbonyl and phosphine ligands. (2007) (9)
A classical path approach to reactive scattering (1989) (9)
Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes. (2014) (9)
Adsorption of platinum on the stoichiometric RuO2(110) surface. (2006) (9)
N-Alkylpyrrolidine·Alane Compounds for Energy Applications (2013) (9)
Exploring the multiple reaction pathways for the H + cyc-C3H6 reaction (2004) (8)
On the classical path method using Delves coordinates: Asymptotic solution for time‐dependent amplitudes (1985) (8)
Hydricity, electrochemistry, and excited-state chemistry of Ir complexes for CO2 reduction. (2017) (8)
Strong-field optical control of vibrational dynamics: Vibrational Stark effect in planar acetylene (1999) (8)
Bond selective infrared multiphoton excitation and dissociation of linear monodeuterated acetylene (1996) (8)
Product study of the reaction of CH3 with OH radicals at low pressures and temperatures of 300 and 612 K. (2005) (7)
THEORETICAL DETERMINATION OF ROVIBRATIONAL ENERGIES AND ANOMALOUS ISOTOPIC EFFECT OF WEAKLY BOUND CLUSTER HXeOH (2003) (7)
Isolation and X-ray structures of four Rh(PCP) complexes including a Rh(I) dioxygen complex with a short O–O bond (2013) (6)
The role of laser-pulse phases in the sub-picosecond optimal infrared multiphoton dissociation of HF (1994) (6)
New cross section functions for hot 18F atom collisions with H2, HD and D2 (1983) (6)
Investigation of Back‐Scattering in the D+/H2 Reaction System (1971) (6)
Rotational excitation in molecular collisions: exact (two-state) results versus variational (decoupling) computations (1968) (5)
Water Oxidation by Ruthenium Catalysts with Non‐Innocent Ligands (2014) (5)
Editorial: A current perspective on photocatalysis. (2011) (4)
Inside Cover: Efficient Hydrogen Storage and Production Using a Catalyst with an Imidazoline‐Based, Proton‐Responsive Ligand (ChemSusChem 6/2017) (2017) (3)
Aluminum Hydride Separation Using N-Alkylmorpholine (2013) (3)
Electronic Structure of ZnO nanowire (2006) (3)
Structure of classical trajectories in multidimensional bound molecular systems (1983) (3)
Phase diagram, structure, and electronic properties of (Ga_{1-x}Zn_{x})(N_{1-x}O_{x}) solid solutions from DFT- based simulations (2014) (3)
Catalytic activity of Ti-doped NaH nanoclusters towards hydrogenation of terminal alkenes (2007) (3)
Quasiclassical Trajectory Study of Hot-Atom Reactions of C(1 D) with HI (1981) (3)
Better than nature (2009) (2)
An analytic semiclassical model for local and normal stretching modes in AB2 molecules (1988) (2)
PHOTOCHEMICAL CO2 REDUCTION BY RHENUIM AND RUTHENIUM COMPLEXES. (2007) (2)
Catalytic CO reduction using photogenerated hydrides: Tuning the "hydricity" (2008) (2)
Reactions of the 1D State of Oxygen and Carbon (1981) (2)
STUDIES OF THE QUANTUM DYNAMICS OF RYDBERG ELECTRONS IN SUPERINTENSE LASER FIELDS USING DISCRETE VARIABLE REPRESENTATIONS (1993) (2)
Atomistic Transport Mechanisms in Aluminum-Based Hydrides (2012) (1)
Erratum: Calculation of thermodynamic hydricities and the design of hydride donors for CO2 reduction (Proceedings of the National Academy of Sciences of the United States of America (2012) 109, 39 (15657-15662) DOI: 10.1073/pnas.1201026109) (2012) (1)
Gas-phase interaction of thiophene with the Ti(8)C(12)(+) and Ti(8)C(12) met-car clusters. (2006) (1)
An Analytic Discrete Variable Representation for the Coulomb Problem (1992) (1)
Determination of Intermolecular Forces Via Low‐Energy Molecular Beam Scattering (2007) (1)
Interconversion of CO2 and Formic Acid by Bio‐Inspired Ir Complexes with Pendent Bases (2014) (1)
Nanostructured Molybdenum Carbide as Pt-Free Catalysts for Hydrogen Evolution (2012) (1)
A density functional theory study of the catalytic role of Ti atoms in reversible hydrogen storage in the complex metal hydride, NaAlH 4 (2005) (1)
Erratum: First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces [Phys. Rev. Lett. 113, 176802 (2014)]. (2017) (1)
Valence bond diatomics-in-molecules method. II. Application to the valence states of FH/sub 2/)/sup a/ (1979) (1)
N and #8209;Alkylpyrrolidine·Alane Compounds for Energy Applications (2013) (1)
Nanoscale manipulation of hydrogen storage in NaAlH 4 (2004) (0)
New Chemistry for Artificial Photosynthesis: A Theoretical Perspective (448th Brookhaven Lecture) (2009) (0)
Vibrational Dynamics at the Adsorbate-Substrate Interface (1995) (0)
Gas-Phase Molecular Dynamics: Theoretical Studies in Spectroscopy and Chemical Dynamics (2010) (0)
Density Functional Theory Based Kinetic Monte Carlo Approach for Understanding Atomistic Mechanisms for Reversible Hydrogen Storage in Metal Hydrides: Application to Alane Formation on Ti Doped Al Surfaces (2008) (0)
MULTI-REFERENCE CONFIGURATION INTERACTION CALCULATIONS OF THE LOW-LYING ELECTRONIC STATES OF IRON AND VANADIUM MONOHYDRIDE, FeH and VH (2006) (0)
Water Oxidation on GaN Surface (2010) (0)
Time‐Resolved Fourier Transform Infrared Study of the Photodissociation of 1,1‐Difluoroethene at 193 nm. (1995) (0)
Energy Level Alignment at Aqueous GaN and ZnO Interfaces (2014) (0)
Use of Short-Lived Radioactivity in Crossed Beams: New Information on Chemical Reactions of Hydrogen Astatide (1975) (0)
Time-resolved Fourier-transform Infrared Emission Study of the 193-nm Photolysis of 3-Pentanone (1995) (0)
GAS-PHASE MOLECULAR DYNAMICS: VIBRATIONAL DYNAMICS OF POLYATOMIC MOLECULES (1999) (0)
Water Adsorption on Wurtzite GaN Surfaces (2009) (0)
Predicted spectrum of subthreshold rotational compound state resonances - p-H sub 2-Xe and o-D sub 2 Xe (1969) (0)
Mechanistic studies of water oxidation catalyzed by monomeric Ru complexes (2009) (0)
448th Brookhaven Lecture (2009) (0)
Quasiclassical trajectory investigation of the reaction O(/sup 1/D)+H/sub 2/ (1982) (0)
II . K . 11 Catalyzed Water Oxidation by Solar Irradiation of BandGap-Narrowed Semiconductors (2008) (0)
ANOMALOUS ISOTOPIC EFFECT IN THE H-Xe STRETCHING FREQUENCY OF HXeOH (2003) (0)
Atomic and Molecular Hydrogen Interaction with Ti-Doped Al (100): Hydrogen Dissociation and Surface Alane Formation (2006) (0)
X-ray absorption and density functional theory study of hydrogen chemisorption on an Al surface: The influence of local surface structure (2005) (0)
Classical estimates of the numbers of normal, local and stochastic states of polyatomic molecules as functions of energy: applications to H/sub 2/O (1983) (0)
Hydrogen Oxidation and Oxygen Reduction Reactions on a c(2 x 2)Pt-RuO2(110) and the Single Pt Atom Activities (2007) (0)
Correction (2020) (0)
Theoretical design of hydrogenase-inspired molecular hydrogen production catalysts through calculated free-energy landscapes and coupled Pourbaix diagrams (2009) (0)
DFT Study of ZnO Nanowire with Wurtzite (0001) Structure (2007) (0)
Theoretical studies of hydride transfer reactions of metal- and carbon-based hydrides with CO2 and metal carbonyl complexes (2011) (0)
Alanes formation on the Al(111) surface (2008) (0)
Ni-Based Catalysts for Hydrogen Evolution Reaction (2011) (0)
COMPUTATIONAL STUDIES OF THE ELECTRONIC SPECTRA OF TRANSITION-METAL-CONTAINING MOLECULES (2007) (0)
Photochemical CO2 reduction: Going beyond the current problems (2011) (0)
Photogeneration of Hydride Donors and Their Use Toward CO2 Reduction (2009) (0)
Effect of Ti Dopant on Surface Diffusion of Isolated Alane Species: A Comparison between Al (111) and Al (100) surfaces (2009) (0)
Hydroxy‐Substituted Pyridine‐Like N‐Heterocycles: Versatile Ligands in Organometallic Catalysis (2013) (0)
Theoretical aspects of gas-phase molecular dynamics (1993) (0)
CALCULATION OF GAS-PHASE ELECTRONIC SPECTRA OF TRANSITION-METAL COMPLEXES (2009) (0)
Ruthenium(II)-Catalyzed Water Oxidation by a Direct [RuIV=O]2+ Pathway (2013) (0)
Hydrogen-Mediated Metal Transport in Complex Metal (2007) (0)
Discovering the Optimal Route for Alane Synthesis on Ti doped Al Surfaces Using Density Functional Theory Based Kinetic Monte Carlo Methods (2010) (0)
Density functional theory analysis of Ti-catalyzed hydrogen storage reaction on surfaces and nanoparticles of NaAlH 4 and its intermediates (2004) (0)
Rotational Sub-Excitation Resonances in Slow Molecular Collisions (1968) (0)
Cover Feature: Picolinamide‐Based Iridium Catalysts for Dehydrogenation of Formic Acid in Water: Effect of Amide N Substituent on Activity and Stability (Chem. Eur. J. 69/2018) (2018) (0)
Report on the combustion research contractors' meeting (1979) (0)
Catalyzed Water Oxidation by Solar Irradiation of Band-Gap-Narrowed Semiconductors (Part 2. Overview) (2008) (0)
Atomistic Transport Mechanisms in Reversible Complex Metal Hydrides (2006) (0)
Abstract Submitted for the MAR09 Meeting of The American Physical Society Effect of Ti Dopant on Surface Diffusion of Isolated Alane Species: A Comparison between Al (111) and Al (100) surfaces1 ALTAF KARIM, (2012) (0)
REVERSIBLE CONVERSION BETWEEN CHEMICAL AND ELECTRICAL ENERGIES CATALYZED BY Ru COMPLEXES AIMED TO CONSTRUCT SUSTAINABLE SOCIETY. (2007) (0)
Multiscale Modeling of Catalysis and its Application to Hydrogen Production through the Water Gas Shift Reaction on Nanoparticles (2009) (0)
X-ray absorption and density functional theory study of hydrogen chemisorption on an Al surface (2005) (0)
CCDC 1039611: Experimental Crystal Structure Determination (2014) (0)

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