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Current Status of Transition-State Theory

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The Structure and Dynamics of Networks

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The Protein-Folding Problem, 50 Years On

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Single-Molecule Enzymatic Dynamics

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Ammonia Synthesis from First-Principles Calculations

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Markov models of molecular kinetics: Generation and validation

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A Perspective on Enzyme Catalysis

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The Vibration-Rotation Energies of Molecules

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Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

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The Protein Folding Problem

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Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

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Unimolecular Dissociations and Free Radical Recombination Reactions

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Permutationally invariant potential energy surfaces in high dimensionality

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The Depth of Chemical Time and the Power of Enzymes as Catalysts

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Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions

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Introduction to Active Thermochemical Tables: Several “Key” Enthalpies of Formation Revisited

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Everything you wanted to know about Markov State Models but were afraid to ask

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Kinetics of elementary reactions in low-temperature autoignition chemistry

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Modeling the Kinetics of Bimolecular Reactions

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Potential Energy Surfaces and Dynamics Calculations: for Chemical Reactions and Molecular Energy Transfer

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Accelerating molecular dynamic simulation on graphics processing units

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The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

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Molecular Simulation of ab Initio Protein Folding for a Millisecond Folder NTL9(1−39)

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Master Equation Methods in Gas Phase Chemical Kinetics

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Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants

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An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

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GPU-accelerated molecular modeling coming of age

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To milliseconds and beyond: challenges in the simulation of protein folding

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Molecular potential-energy surfaces for chemical reaction dynamics

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MSMBuilder2: Modeling Conformational Dynamics on the Picosecond to Millisecond Scale

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Protein Folding Thermodynamics and Dynamics: Where Physics, Chemistry, and Biology Meet

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Methylhydroxycarbene: Tunneling Control of a Chemical Reaction

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General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

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Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) 37Cl+35Cl

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Enhanced Modeling via Network Theory: Adaptive Sampling of Markov State Models

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Conformational Analyses of the Reaction Coordinate of Glycosidases

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Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

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A Two Transition State Model for Radical−Molecule Reactions: A Case Study of the Addition of OH to C2H4

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Reaction-Path Energetics and Kinetics of the Hydride Transfer Reaction Catalyzed by Dihydrofolate Reductase

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Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential

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Reactive and Nonreactive Scattering of H 2 from a Metal Surface Is Electronically Adiabatic

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Kinetics of hydrogen-transfer isomerizations of butoxyl radicals

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Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4

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Quantum Dynamics of Hydride Transfer in Enzyme Catalysis

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Tunnelling control of chemical reactions – the organic chemist's perspective

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Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity

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Ab initio methods for reactive potential surfaces

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Combined coupled-cluster and many-body perturbation theories

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TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

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First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

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Two-state models of protein folding kinetics

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Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

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MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

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Microreactor Modeling for Hydrogen Production from Ammonia Decomposition on Ruthenium

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Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions

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An experimental survey of the transition between two-state and downhill protein folding scenarios

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Slow Unfolded-State Structuring in Acyl-CoA Binding Protein Folding Revealed by Simulation and Experiment

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Variational transition state theory calculations for an atom–radical reaction with no saddle point: O+OH

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Atomistic folding simulations of the five helix bundle protein λ6–85

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Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

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Ensemble‐averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed‐phase reactions

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Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems

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Simple perturbation theory estimates of equilibrium constants from force fields

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Theory and simulation of atom tunneling in chemical reactions

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Tunneling in enzymatic and nonenzymatic hydrogen transfer reactions

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Generalized transition state theory in terms of the potential of mean force

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Small Temperature Dependence of the Kinetic Isotope Effect for the Hydride Transfer Reaction Catalyzed by Escherichia coli Dihydrofolate Reductase

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A two-dimensional energy surface for a type II SN2 reaction in aqueous solution

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Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments

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Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations

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The infrared and ultraviolet spectra of single conformations of methyl-capped dipeptides: N-acetyl tryptophan amide and N-acetyl tryptophan methyl amide

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Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants

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Phenomenological manifestations of large-curvature tunneling in hydride-transfer reactions

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Cyclops Tensor Framework: Reducing Communication and Eliminating Load Imbalance in Massively Parallel Contractions

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Fluctuating exciton localization in giant π-conjugated spoked-wheel macrocycles

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Control of chemical reactivity by quantized transition states

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Order parameters for the multistep crystallization of clathrate hydrates

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Interception of Excited Vibrational Quantum States by O2in Atmospheric Association Reactions

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Catalytic Itinerary in 1,3-1,4-β-Glucanase Unraveled by QM/MM Metadynamics. Charge Is Not Yet Fully Developed at the Oxocarbenium Ion-like Transition State

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Surface-Mediated Nucleation in the Solid-State Polymorph Transformation of Terephthalic Acid

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An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities

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Multipath Variational Transition State Theory: Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical

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Roaming reactions: The third way

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What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights?

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Hydrophobic and Hydrogen-Bonding Effects on the Rate of Diels−Alder Reactions in Aqueous Solution

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Master Equation Approach to Protein Folding and Kinetic Traps

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Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B 12 -dependent mutase

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A Minimum Free Energy Reaction Path for the E2 Reaction between Fluoro Ethane and a Fluoride Ion

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Transport limitations and bistability forin situCO oxidation at RuO2(110) : First-principles based multiscale modeling

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Tunneling in the Presence of a Bath: A Generalized Transition State Theory Approach

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Ab initio predictions and experimental confirmation of large tunneling contributions to rate constants and kinetic isotope effects for hydrogen atom transfer reactions

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Surface diffusion of H on Ni(100): Interpretation of the transition temperature

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Characterization and Rapid Sampling of Protein Folding Markov State Model Topologies

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Cholesterol Translocation in a Phospholipid Membrane

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Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) Cation

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Construction of Pourbaix Diagrams for Ruthenium‐Based Water‐Oxidation Catalysts by Density Functional Theory

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Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

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The multiscale challenge for biomolecular systems: coarse-grained modeling

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Multidimensional Transition State Theory and the Validity of Grote−Hynes Theory

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Temperature Dependence of the Kinetic Isotope Effects in Thymidylate Synthase. A Theoretical Study

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The Role of Collective Solvent Coordinates and Nonequilibrium Solvation in Charge-Transfer Reactions

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Alkene Hydroboration: Hot Intermediates That React While They Are Cooling

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Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5Potential Energy Surface

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Relaxation to Equilibrium in the Random Energy Model

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The accuracy of second order perturbation theory for multiply excited vibrational energy levels and partition functions for a symmetric top molecular ion

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Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands

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Dynamics of protein folding: Probing the kinetic network of folding–unfolding transitions with experiment and theory

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Nucleation Process of a Fibril Precursor in the C-Terminal Segment of Amyloid- β

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Product energy deposition of CN + alkane H abstraction reactions in gas and solution phases.

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Fast protein folding kinetics

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Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates

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Atmospheric Chemistry of Alternative Fuels and Alternative Chlorofluorocarbons

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Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate

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Steric Effects and Solvent Effects on SN2 Reactions

Kim, Y., Cramer, C. J., & Truhlar, D. G. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp905429p · Cited by 48

Accurate treatment of two-dimensional non-separable hindered internal rotors

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The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry

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Direct Dynamics Study of Hydrogen-Transfer Isomerization of 1-Pentyl and 1-Hexyl Radicals

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Theoretical Analysis of the Unusual Temperature Dependence of the Kinetic Isotope Effect in Quinol Oxidation

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Learning Kinetic Distance Metrics for Markov State Models of Protein Conformational Dynamics

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Theoretical investigation of the proton transfer mechanism in guanine-cytosine and adenine-thymine base pairs

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Determination of equilibrium properties of biomolecular systems using multidimensional adaptive umbrella sampling

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Probability distributions of molecular observables computed from Markov models. II. Uncertainties in observables and their time-evolution

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Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO 2 reactions

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Unitary group adapted state-specific multi-reference coupled cluster theory: Formulation and pilot numerical applications

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Markov State Models: From an Art to a Science

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Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

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1′-Ribose cyano substitution allows Remdesivir to effectively inhibit nucleotide addition and proofreading during SARS-CoV-2 viral RNA replication

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