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https://doi.org/10.5860/choice.41sup-0257

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Ich krieg hier gleich Zustände

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High-Throughput Screening of Sulfur-Resistant Catalysts for Steam Methane Reforming Using Machine Learning and Microkinetic Modeling

inferred← citeshttps://doi.org/10.1021/bi700633copenalex-snapshot

Kinetics and Mechanism of Oxygen-Independent Hydrocarbon Hydroxylation by Ethylbenzene Dehydrogenase

inferred← citeshttps://doi.org/10.1021/cc050137ropenalex-snapshot

Directed-Sorting Method for Synthesis of Bead-Based Combinatorial Libraries of Heterogeneous Catalysts

inferred← citeshttps://doi.org/10.1021/cm052314xopenalex-snapshot

Molecular Orbital Studies of Zinc Oxide Chemical Vapor Deposition: Gas-Phase Radical Reactions

inferred← citeshttps://doi.org/10.1021/cm3018314openalex-snapshot

Defect Chemistry in Layered LiMO2 (M = Co, Ni, Mn, and Li1/3Mn2/3) by First-Principles Calculations

inferred← citeshttps://doi.org/10.1021/cr0300845openalex-snapshot

Energetic Aspects of Cyclic Pi-Electron Delocalization: Evaluation of the Methods of Estimating Aromatic Stabilization Energies

inferred← citeshttps://doi.org/10.1021/ct300632popenalex-snapshot

W1X-1 and W1X-2: W1-Quality Accuracy with an Order of Magnitude Reduction in Computational Cost

inferred← citeshttps://doi.org/10.1021/ct300669vopenalex-snapshot

Solvation Energies of the Proton in Methanol

inferred← citeshttps://doi.org/10.1021/ct500372sopenalex-snapshot

AM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology Systems

inferred← citeshttps://doi.org/10.1021/ct500373popenalex-snapshot

Evaluating AM1/d-CB1 for Chemical Glycobiology QM/MM Simulations

inferred← citeshttps://doi.org/10.1021/ct8003222openalex-snapshot

Thermochemistry of Hydrocarbons. Back to Extended Hückel Theory

inferred← citeshttps://doi.org/10.1021/ef0700578openalex-snapshot

An Experimental Study of Rich Premixed Gasoline/O2/Ar Flame with Tunable Synchrotron Vacuum Ultraviolet Photoionization

inferred← citeshttps://doi.org/10.1021/ef1006403openalex-snapshot

Analysis of Organometallic Gasoline Additives with the Composition-Explicit Distillation Curve Method

inferred← citeshttps://doi.org/10.1021/ef300303eopenalex-snapshot

Methodology for Formulating Diesel Surrogate Fuels with Accurate Compositional, Ignition-Quality, and Volatility Characteristics

inferred← citeshttps://doi.org/10.1021/ef300704ropenalex-snapshot

Experimentally Validated Model for the Determination of Concentration-Dependent Diffusion of a Light Hydrocarbon in Bitumen

inferred← citeshttps://doi.org/10.1021/ef500132popenalex-snapshot

Using Ilmenite To Reduce the Tar Yield in a Dual Fluidized Bed Gasification System

inferred← citeshttps://doi.org/10.1021/ef700637sopenalex-snapshot

Effect of Metal Doping on the Initial Pyrolysis Chemistry of Cellulose Chars

inferred← citeshttps://doi.org/10.1021/ef800519sopenalex-snapshot

Effects of Ethanol Addition on n-Heptane Decomposition in Premixed Flames

inferred← citeshttps://doi.org/10.1021/ef800902topenalex-snapshot

Experimental Study of a Fuel-Rich Premixed Toluene Flame at Low Pressure

inferred← citeshttps://doi.org/10.1021/es049480aopenalex-snapshot

Ab Initio Study of Carbon−Chlorine Bond Cleavage in Carbon Tetrachloride

inferred← citeshttps://doi.org/10.1021/ic101481copenalex-snapshot

Thermochemistry of Lewis Adducts of BH3 and Nucleophilic Substitution of Triethylamine on NH3BH3 in Tetrahydrofuran

inferred← citeshttps://doi.org/10.1021/ie030222gopenalex-snapshot

Oxidation of Carbon Particles in Supercritical Water: Rate and Mechanism

inferred← citeshttps://doi.org/10.1021/ie040094bopenalex-snapshot

Investigation of the Phase Equilibria for Pure Associating Fluids by the Yukawa Potential and Renormalization Group Theory

inferred← citeshttps://doi.org/10.1021/ie048812hopenalex-snapshot

Reactive Recrystallization of Sodium Bicarbonate

inferred← citeshttps://doi.org/10.1021/ie050612yopenalex-snapshot

In Situ Measurement of Dissolved Hydrogen during the Liquid-Phase Hydrogenation of DinitrilesMethod and Case Study

inferred← citeshttps://doi.org/10.1021/ie050910vopenalex-snapshot

Alkylation on Solid Acids. Part 2. Single-Event Kinetic Modeling

inferred← citeshttps://doi.org/10.1021/ie101236nopenalex-snapshot

Thermodynamic Properties of Pentaerythritol-Based Species Involved in Degradation of Aviation Gas Turbine Lubricants

inferred← citeshttps://doi.org/10.1021/ie301727kopenalex-snapshot

Viscosity Models Based on the Free Volume and Frictional Theories for Systems at Pressures to 276 MPa and Temperatures to 533 K

inferred← citeshttps://doi.org/10.1021/ie4041093openalex-snapshot

Vapor–Liquid Equilibria of Water + Alkylimidazolium-Based Ionic Liquids: Measurements and Perturbed-Chain Statistical Associating Fluid Theory Modeling

inferred← citeshttps://doi.org/10.1021/ie502571bopenalex-snapshot

Density Prediction of Mixtures of Ionic Liquids and Molecular Solvents Using Two New Generalized Models

inferred← citeshttps://doi.org/10.1021/ie800959hopenalex-snapshot

Investigation of Interfacial Tensions for Carbon Dioxide Aqueous Solutions by Perturbed-Chain Statistical Associating Fluid Theory Combined with Density-Gradient Theory

inferred← citeshttps://doi.org/10.1021/ie9007437openalex-snapshot

Investigation of Bulk and Interfacial Properties for Nitrogen and Light Hydrocarbon Binary Mixtures by Perturbed-Chain Statistical Associating Fluid Theory Combined with Density-Gradient Theory

inferred← citeshttps://doi.org/10.1021/ja0380906openalex-snapshot

Active Species of Horseradish Peroxidase (HRP) and Cytochrome P450: Two Electronic Chameleons

inferred← citeshttps://doi.org/10.1021/ja0526923openalex-snapshot

One-Electron Reduction Potential for Oxygen- and Sulfur-Centered Organic Radicals in Protic and Aprotic Solvents

inferred← citeshttps://doi.org/10.1021/ja111280topenalex-snapshot

Reactivity and Selectivity of Charged Phenyl Radicals toward Amino Acids in a Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

inferred← citeshttps://doi.org/10.1021/ja202432xopenalex-snapshot

Hydrogen Confinement in Carbon Nanopores: Extreme Densification at Ambient Temperature

inferred← citeshttps://doi.org/10.1021/ja309082kopenalex-snapshot

Gas-Phase Studies of Substrates for the DNA Mismatch Repair Enzyme MutY

inferred← citeshttps://doi.org/10.1021/ja309857dopenalex-snapshot

Interaction of Cisplatin with Adenine and Guanine: A Combined IRMPD, MS/MS, and Theoretical Study

inferred← citeshttps://doi.org/10.1021/ja8081846openalex-snapshot

Trends in Ground-State Entropies for Transition Metal Based Hydrogen Atom Transfer Reactions

inferred← citeshttps://doi.org/10.1021/jacs.0c01032openalex-snapshot

Determining Proton-Coupled Standard Potentials and X–H Bond Dissociation Free Energies in Nonaqueous Solvents Using Open-Circuit Potential Measurements

inferred← citeshttps://doi.org/10.1021/jacs.0c12414openalex-snapshot

Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO2 Capture in Dimethylformamide and in Water

inferred← citeshttps://doi.org/10.1021/jacs.3c12984openalex-snapshot

Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data

inferred← citeshttps://doi.org/10.1021/je025641jopenalex-snapshot

Thermochemical Study of the Methoxy- and Dimethoxyphenol Isomers

inferred← citeshttps://doi.org/10.1021/je050089uopenalex-snapshot

Excess Molar Enthalpies of the Binary Carbon Dioxide + Dimethyl Carbonate System at Temperatures of (298.15 to 308.15) K and Pressures of (5.0 to 7.5) MPa

inferred← citeshttps://doi.org/10.1021/je050237gopenalex-snapshot

Static Relative Permittivities of Water + Propane-1,2-diol and Water + Propane-1,3-diol under Pressures up to 300 MPa at 298.15 K

inferred← citeshttps://doi.org/10.1021/je050353jopenalex-snapshot

Static Relative Permittivities of Water + Ethane-1,2-diol and Water + Propane-1,2,3-triol under Pressures up to 300 MPa at 298.15 K

inferred← citeshttps://doi.org/10.1021/je050424eopenalex-snapshot

Critical Pressures and Temperatures of n-Diaminoalkanes (C2 to C12)

inferred← citeshttps://doi.org/10.1021/je060078gopenalex-snapshot

Critical-Point Measurements for Phenylethanoic to 7-Phenylheptanoic Acids

inferred← citeshttps://doi.org/10.1021/je100757wopenalex-snapshot

Volumetric and Surface Properties of Aqueous Mixtures of Polyethers atT= (298.15, 308.15, and 318.15) K

inferred← citeshttps://doi.org/10.1021/je200355fopenalex-snapshot

Phase Behavior of Athabasca Bitumen

inferred← citeshttps://doi.org/10.1021/je300784xopenalex-snapshot

Vapor Pressures and Vaporization Enthalpy of 2-Ethoxyphenol

inferred← citeshttps://doi.org/10.1021/je300854wopenalex-snapshot

Thermophysical Properties of Potassium Fluoride Tetrahydrate from (243 to 348) K

inferred← citeshttps://doi.org/10.1021/je500756dopenalex-snapshot

Determination of the Critical Properties of C6–C10 n-Alkanes and Their Binary Systems Using a Flow Apparatus

inferred← citeshttps://doi.org/10.1021/je800086sopenalex-snapshot

Vapor−Liquid Critical Properties of Some Tetraalkoxysilanes

inferred← citeshttps://doi.org/10.1021/jo0488964openalex-snapshot

Correlating Acidities, Electron Affinities, and Bond Dissociation Energies. Measure One, Get All Three!

inferred← citeshttps://doi.org/10.1021/jo052363topenalex-snapshot

An Alternative Interpretation of the C−H Bond Strengths of Alkanes

inferred← citeshttps://doi.org/10.1021/jo060797yopenalex-snapshot

Evidence that Alkyl Substitution Provides Little Stabilization to Radicals: The C−C Bond Test and the Nonbonded Interaction Contradiction

inferred← citeshttps://doi.org/10.1021/jo0609475openalex-snapshot

Electrophilic Aromatic Nitration: Understanding Its Mechanism and Substituent Effects

inferred← citeshttps://doi.org/10.1021/jo0707129openalex-snapshot

Remote Substituent Effects on Allylic and Benzylic Bond Dissociation Energies. Effects on Stabilization of Parent Molecules and Radicals

inferred← citeshttps://doi.org/10.1021/jo3021538openalex-snapshot

Reactivities of Amino Acid Derivatives Toward Hydrogen Abstraction by Cl• and OH•

inferred← citeshttps://doi.org/10.1021/jo4001417openalex-snapshot

Application of Radical Cation Spin Density Maps toward the Prediction of Photochemical Reactivity between N-Methyl-1,2,4-triazoline-3,5-dione and Substituted Benzenes

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