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Current Status of Transition-State Theory
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9780470125830.ch1openalex-snapshot
Continuum Solvation Models: Classical and Quantum Mechanical Implementations
inferredcites →https://doi.org/10.1002/9780470140154.ch5openalex-snapshot
Variational Theory of Reaction Rates
inferredcites →https://doi.org/10.1002/9780470142868.ch9openalex-snapshot
The Theory of Chemical Reaction Rates
inferredcites →https://doi.org/10.1002/9783527632220openalex-snapshot
Solvents and Solvent Effects in Organic Chemistry
inferredcites →https://doi.org/10.1002/bbpc.19740780306openalex-snapshot
Specific Rate Constants of Unimolecular Processes II. Adiabatic Channel Model
inferredcites →https://doi.org/10.1002/bbpc.19750790211openalex-snapshot
Complex Formation in Reactive and Inelastic Scattering: Statistical Adiabatic Channel Model of Unimolecular Processes III
inferredcites →https://doi.org/10.1002/bbpc.19750790515openalex-snapshot
Unimolecular Processes IV: Product State Distributions after Dissociation
inferredcites →https://doi.org/10.1002/bbpc.19820860509openalex-snapshot
Recent Developments in Transition State Theory
inferredcites →https://doi.org/10.1002/bbpc.19820860521openalex-snapshot
Transition State Theory and Beyond — A Constrained Phase Space Approach
inferredcites →https://doi.org/10.1002/bbpc.198800056openalex-snapshot
How Robust are Bottlenecks to Unimolecular Fragmentation?
inferredcites →https://doi.org/10.1002/bbpc.198800057openalex-snapshot
Intramolecular and Fragmentation Dynamics of Van der Waals Complexes
inferredcites →https://doi.org/10.1002/bbpc.198800058openalex-snapshot
Uni molecular Reaction Dynamics on Ab Initio Potential Energy Surfaces
inferredcites →https://doi.org/10.1002/bbpc.198800080openalex-snapshot
Understanding Unimolecular Dissociations with Loose Transition States: Photofragmentation Dynamics of Ketene at the Singlet Threshold
inferredcites →https://doi.org/10.1002/bbpc.19910950330openalex-snapshot
A Feynman Path Integral Approach for Calculating Quantum Rate Constants in Complex Systems
inferredcites →https://doi.org/10.1002/bbpc.19940981210openalex-snapshot
Approximate determination of rovibrational densities of states ρ(E,J) and numbers of states W(E,J)
inferredcites →https://doi.org/10.1002/jcc.540120217openalex-snapshot
A simple approximation for the vibrational partition function of a hindered internal rotation
inferredcites →https://doi.org/10.1002/jcc.540150502openalex-snapshot
Theoretical analysis of the role of the solvent on the reaction mechanisms: One‐step versus two‐step ketene–imine cycloaddition
inferredcites →https://doi.org/10.1002/kin.550180913openalex-snapshot
Semiclassical variational transition state calculations for the reactions of H and D with thermal and vibrationally excited H2
inferredcites →https://doi.org/10.1002/kin.550260404openalex-snapshot
An analytic hindered rotor model for calculating microcanonical variational unimolecular rate constants from reaction path properties
inferredcites →https://doi.org/10.1002/qua.560290538openalex-snapshot
Thermal and state‐selected rate constant calculations for O(3p) + H2 → OH + H and isotopic analogs
inferredcites →https://doi.org/10.1002/qua.560310104openalex-snapshot
Reaction rates for O + HD → OH + D and O + HD → OD + H
inferredcites →https://doi.org/10.1002/qua.560520403openalex-snapshot
Transition states and energy barriers from density functional studies: Representative isomerization reactions
inferredcites →https://doi.org/10.1002/qua.560520406openalex-snapshot
The determination of intrinsic reaction coordinates by density functional theory
inferredcites →https://doi.org/10.1002/qua.560520412openalex-snapshot
Predictive chemical kinetics: Density functional and hartree–fock calculations on free‐radial reaction transition states
inferredcites →https://doi.org/10.1007/978-1-4612-1870-8openalex-snapshot
Multiparticle Quantum Scattering With Applications to Nuclear, Atomic and Molecular Physics
inferredcites →https://doi.org/10.1007/978-1-4684-8777-0_16openalex-snapshot
Rate Equations, Rate Constants, and Surface Diffusion
inferredcites →https://doi.org/10.1007/978-1-4757-0644-4_3openalex-snapshot
Dynamics of Unimolecular Reactions
inferredcites →https://doi.org/10.1007/978-1-4757-0644-4_6openalex-snapshot
Statistical Approximations in Collision Theory
inferredcites →https://doi.org/10.1007/978-1-4757-1735-8openalex-snapshot
Potential Energy Surfaces and Dynamics Calculations
inferredcites →https://doi.org/10.1007/978-1-4899-2891-7openalex-snapshot
The Tunnel Effect in Chemistry
inferredcites →https://doi.org/10.1007/978-3-642-88128-2openalex-snapshot
Scattering Theory of Waves and Particles
inferredcites →https://doi.org/10.1007/978-3-642-93142-0openalex-snapshot
Collision Theory and Statistical Theory of Chemical Reactions
inferredcites →https://doi.org/10.1007/978-94-009-0945-8_5openalex-snapshot
Computed Potential Energy Surfaces for Chemical Reactions
inferredcites →https://doi.org/10.1007/978-94-009-2313-3_11openalex-snapshot
Dynamical Formulation of Transition State Theory: Variational Transition States and Semiclassical Tunneling
inferredcites →https://doi.org/10.1007/978-94-009-2313-3_8openalex-snapshot
Solvent Effects on Potential Energy Surfaces and Chemical Kinetics
inferredcites →https://doi.org/10.1007/978-94-009-2313-3_9openalex-snapshot
Modifications of Potential Energy Surfaces by Solvation and Catalysis
inferredcites →https://doi.org/10.1007/978-94-009-4618-7openalex-snapshot
The Theory of Chemical Reaction Dynamics
inferredcites →https://doi.org/10.1007/978-94-009-4618-7_12openalex-snapshot
The Representation and use of Potential Energy Surfaces in the Wide Vicinity of a Reaction Path for Dynamics Calculations on Polyatomic Reactions
inferredcites →https://doi.org/10.1007/978-94-011-0465-4_10openalex-snapshot
A Feynman Path Integral Formulation of Quantum Mechanical Transition State Theory
inferredcites →https://doi.org/10.1007/978-94-011-0465-4_11openalex-snapshot
Recent Developments in the Quantum Mechanical Theory of Chemical Reaction Rates
inferredcites →https://doi.org/10.1007/978-94-011-0465-4_2openalex-snapshot
Variational Transition State Theory in Condensed Phases
inferredcites →https://doi.org/10.1007/978-94-011-3584-9_3openalex-snapshot
Variational Transition State Theory Calculations of Concerted Hydrogen Atom Tunneling in Water Clusters and Formaldehyde/Water Clusters
inferredcites →https://doi.org/10.1007/978-94-015-8539-2_8openalex-snapshot
Density Functional Theory, Calculations of Potential Energy Surfaces and Reaction Paths
inferredcites →https://doi.org/10.1007/bf00126219openalex-snapshot
AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution
inferredcites →https://doi.org/10.1007/bf00527290openalex-snapshot
The influence of solvation on the calculated activation energy for the reaction CH3F+F?
inferredcites →https://doi.org/10.1007/bf01008729openalex-snapshot
Nonlinear generalized Langevin equations
inferredcites →https://doi.org/10.1007/bf01010840openalex-snapshot
Roles of classical dynamics and quantum dynamics on activated processes occurring in liquids
inferredcites →https://doi.org/10.1007/bf01010844openalex-snapshot
Chemical reaction rates and solvent friction
inferredcites →https://doi.org/10.1007/bf01055711openalex-snapshot
Microcanonical variational transition-state theory for reaction rates in dissipative systems
inferredcites →https://doi.org/10.1007/bf01169172openalex-snapshot
Common theoretical framework for quantum chemical solvent effect theories
inferredcites →https://doi.org/10.1007/bf01169173openalex-snapshot
Solvent effect theories: Quantum and classical formalisms and their applications in chemistry and biochemistry
inferredcites →https://doi.org/10.1007/bf01575619openalex-snapshot
Chemical interdiffusion of dacite and rhyolite: anhydrous measurements at 1 atm and 10 kbar, application of transition state theory, and diffusion in zoned magma chambers
inferredcites →https://doi.org/10.1007/bf02157987openalex-snapshot
An approach to molecular dynamics of chemical reaction
inferredcites →https://doi.org/10.1016/0003-4916(83)90202-6openalex-snapshot
Quantum tunnelling in a dissipative system
inferredcites →https://doi.org/10.1016/0009-2541(92)90089-nopenalex-snapshot
Estimation of diffusion coefficients during interdiffusion of geologic melts: Application of transition state theory
inferredcites →https://doi.org/10.1016/0009-2614(71)85049-2openalex-snapshot
A test of transition state theory against exact quantum mechanical calculations
inferredcites →https://doi.org/10.1016/0009-2614(80)80259-4openalex-snapshot
Anharmonic corrections in unimolecular theory: a monte carlo approach
inferredcites →https://doi.org/10.1016/0009-2614(83)87457-0openalex-snapshot
Theory of activated rate processes: Position dependent friction
inferredcites →https://doi.org/10.1016/0009-2614(84)80232-8openalex-snapshot
Solvent effect in the Walden inversion reactions
inferredcites →https://doi.org/10.1016/0009-2614(84)85219-7openalex-snapshot
RRKM reaction rate theory for transition states of any looseness
inferredcites →https://doi.org/10.1016/0009-2614(85)85234-9openalex-snapshot
A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons
inferredcites →https://doi.org/10.1016/0009-2614(85)85399-9openalex-snapshot
Excluded volume effects on reaction rates: A desorption rate version of the langmuir isotherm
inferredcites →https://doi.org/10.1016/0009-2614(85)87123-2openalex-snapshot
An improved calculation of the transition state for the F + H2 reaction
inferredcites →https://doi.org/10.1016/0009-2614(85)87240-7openalex-snapshot
Statistical adiabatic channel model of ion-neutral dipole capture rate constants
inferredcites →https://doi.org/10.1016/0009-2614(87)80579-1openalex-snapshot
Properties of variational transition states for association reactions
inferredcites →https://doi.org/10.1016/0009-2614(87)85078-9openalex-snapshot
Comparison of reduced dimensionality and accurate cumulative reaction probabilities for O(3P)+H2(ν=0, 1)
inferredcites →https://doi.org/10.1016/0009-2614(87)85176-xopenalex-snapshot
Surface diffusion of hydrogen on Ru(001): transition state theory calculations
inferredcites →https://doi.org/10.1016/0009-2614(88)80292-6openalex-snapshot
A model study of hydrogen diffusion on surfaces: Barrier recrossing, multiple jumps and randomization
inferredcites →https://doi.org/10.1016/0009-2614(88)87119-7openalex-snapshot
On the theory of the state distribution of the reaction products and rates of unimolecular dissociations
inferredcites →https://doi.org/10.1016/0009-2614(89)85239-xopenalex-snapshot
Picosecond dissociation of ketene: Experimental state-to-state rates and tests of statistical theories
inferredcites →https://doi.org/10.1016/0009-2614(89)87092-7openalex-snapshot
A semi-empirical canonical variational transition state theory model for association reactions without potential energy barriers
inferredcites →https://doi.org/10.1016/0009-2614(90)80052-fopenalex-snapshot
Correspondence of canonical and microcanonical rate constants using variational transition state theory for simple bond fissions
inferredcites →https://doi.org/10.1016/0009-2614(90)80121-sopenalex-snapshot
Theory of activated rate processes with space-dependent friction
inferredcites →https://doi.org/10.1016/0009-2614(90)85085-qopenalex-snapshot
Angular momentum dependence of variational transition states for selected association reactions
inferredcites →https://doi.org/10.1016/0009-2614(90)85524-gopenalex-snapshot
Statistical rate theory for transient chemical species: classical lifetimes from periodic orbits
inferredcites →https://doi.org/10.1016/0009-2614(90)85528-kopenalex-snapshot
Comparison of models for calculating the RRKM unimolecular rate constant k(E, J)
inferredcites →https://doi.org/10.1016/0009-2614(90)87092-6openalex-snapshot
Implementation of RRKM theory for highly flexible transition states with a bond length as the reaction coordinate
inferredcites →https://doi.org/10.1016/0009-2614(90)87130-jopenalex-snapshot
Analytic expression for the transmission coefficient in quantum mechanical transition state theory
inferredcites →https://doi.org/10.1016/0009-2614(91)80172-topenalex-snapshot
Chemical reaction thresholds are resonances
inferredcites →https://doi.org/10.1016/0009-2614(91)90107-kopenalex-snapshot
Non-statistical effects in bond fission reactions of 1,2-difluoroethane
inferredcites →https://doi.org/10.1016/0009-2614(92)85057-hopenalex-snapshot
Calculation of quantum activation free energies for proton transfer reactions in polar solvents
inferredcites →https://doi.org/10.1016/0009-2614(92)85328-8openalex-snapshot
Optimum choice of the reaction coordinate for adiabatic calculations of the tunneling probabilities
inferredcites →https://doi.org/10.1016/0009-2614(92)85491-ropenalex-snapshot
Cumulative reaction probabilities for H+H2→H2+H from a knowledge of the anharmonic force field
inferredcites →https://doi.org/10.1016/0009-2614(92)85554-nopenalex-snapshot
Comparison of variational RRKM theory with quantum scattering theory for the Ne+H+2→NeH++H reaction
inferredcites →https://doi.org/10.1016/0009-2614(92)85691-3openalex-snapshot
A unimolecular reaction model approach to the study of desorption of carbon monoxide induced by chemical activation
inferredcites →https://doi.org/10.1016/0009-2614(92)86055-mopenalex-snapshot
Time-resolved studies of NO2 photoinitiated unimolecular decomposition: step-like variation of κuni(E)
inferredcites →https://doi.org/10.1016/0009-2614(93)85273-qopenalex-snapshot
Non-equilibrium kinetics of bimolecular reactions. Effect of anharmonicity on the rate law
inferredcites →https://doi.org/10.1016/0009-2614(93)85659-copenalex-snapshot
The evaluation of N(R) within a variably defined reaction coordinate framework
inferredcites →https://doi.org/10.1016/0009-2614(93)89005-3openalex-snapshot
A theory for the thermally activated rate constant in systems with spatially dependent friction
inferredcites →https://doi.org/10.1016/0009-2614(93)90071-8openalex-snapshot
Semiclassical transition state theory. A new perspective
inferredcites →https://doi.org/10.1016/0009-2614(94)00413-7openalex-snapshot
Transition state structure of the formic acid isomeric reaction in solution
inferredcites →https://doi.org/10.1016/0009-2614(94)01200-8openalex-snapshot
Sum of states for non-separable anharmonic oscillators
inferredcites →https://doi.org/10.1016/0009-2614(94)01511-sopenalex-snapshot
Tetramethylene lifetimes predicted by microcanonical variational unimolecular rate theory
inferredcites →https://doi.org/10.1016/0009-2614(94)01514-vopenalex-snapshot
Improved general scaling factors and systematic tests of the SAC method for estimating correlation energies of molecules
inferredcites →https://doi.org/10.1016/0009-2614(95)00116-lopenalex-snapshot
Recombination resonances in thermal H + O2 scattering
inferredcites →https://doi.org/10.1016/0009-2614(95)00299-jopenalex-snapshot
OH + H2 → H2O + H. The importance of ‘exact exchange’ in density functional theory
inferredcites →https://doi.org/10.1016/0009-2614(95)00523-7openalex-snapshot
Is isomerization in highly viscous solvents under pressure understandable with the idea of frequency-dependent friction?
inferredcites →https://doi.org/10.1016/0009-2614(95)01152-3openalex-snapshot
The Claisen rearrangement of allyl vinyl ether in the gas phase and aqueous solution. Structures and energies predicted by high-level ab initio calculations
inferredcites →https://doi.org/10.1016/0010-4655(92)90012-nopenalex-snapshot
POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
inferredcites →https://doi.org/10.1016/0010-4655(93)90172-9openalex-snapshot
MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory
inferredcites →https://doi.org/10.1016/0010-4655(94)90207-0openalex-snapshot
Electronic structure computations and theoretical chemical kinetics: developments at the interface
inferredcites →https://doi.org/10.1016/0020-708x(81)90101-0openalex-snapshot
Isotopes: Essential chemistry and applications
inferredcites →https://doi.org/10.1016/0022-2836(92)90572-2openalex-snapshot
Computer simulation of the initial proton transfer step in human carbonic anhydrase I
inferredcites →https://doi.org/10.1016/0022-3697(57)90059-8openalex-snapshot
Frequency factors and isotope effects in solid state rate processes
inferredcites →https://doi.org/10.1016/0022-5088(91)90173-2openalex-snapshot
Quantum transition state theory and the diffusion of hydrogen in metals
inferredcites →https://doi.org/10.1016/0039-6028(85)90022-6openalex-snapshot
The isotope and temperature dependence of self-diffusion for hydrogen, deuterium, and tritium on Cu(100) in the 100–1000 K range
inferredcites →https://doi.org/10.1016/0039-6028(85)90766-6openalex-snapshot
Diffusion of hydrogen, deuterium, and tritium on the (100) plane of copper: Reaction-path formulation, variational transition state theory, and tunneling calculations
inferredcites →https://doi.org/10.1016/0039-6028(86)90172-xopenalex-snapshot
A simple rate equation useful for adsorption systems: Analyses of thermal desorption spectra
inferredcites →https://doi.org/10.1016/0039-6028(88)90186-0openalex-snapshot
On the validity of the desorption-rate version of the Langmuir isotherm proposed by K. Nagai
inferredcites →https://doi.org/10.1016/0039-6028(88)90187-2openalex-snapshot
Reply to the comment by A. Cassuto “on the validity of the desorption-rate version of the Langmuir isotherm proposed by K. Nagai”
inferredcites →https://doi.org/10.1016/0039-6028(89)90094-0openalex-snapshot
The coverage dependence of the sticking coefficient and the desorption pre-exponential factor
inferredcites →https://doi.org/10.1016/0039-6028(89)90186-6openalex-snapshot
Calculation of reaction rates and kinetic isotope effects for dissociative chemisorption of H2 and D2 on Ni(100), Ni(110), and Ni(111) surfaces
inferredcites →https://doi.org/10.1016/0039-6028(89)90502-5openalex-snapshot
The effect of adsorbate-induced surface reconstruction on the apparent arrhenius parameters for desorption
inferredcites →https://doi.org/10.1016/0039-6028(93)91490-gopenalex-snapshot
Dynamics of molecular surface diffusion: energy transfer between adsorbate modes
inferredcites →https://doi.org/10.1016/0039-6028(94)00731-4openalex-snapshot
Reversible work transition state theory: application to dissociative adsorption of hydrogen
inferredcites →https://doi.org/10.1016/0039-6028(94)00786-1openalex-snapshot
The application of transition state theory to gas-surface reactions III. Lattice gas systems with adsorbate interactions
inferredcites →https://doi.org/10.1016/0040-6031(83)80018-5openalex-snapshot
Comprehensive Chemical Kinetics
inferredcites →https://doi.org/10.1016/0167-7322(94)00754-3openalex-snapshot
On the activation free energy of the Cl− + CH3Cl SN2 reaction in solution
inferredcites →https://doi.org/10.1016/0301-0104(79)85106-xopenalex-snapshot
The tunneling dynamics of the low temperature H exchange reactions
inferredcites →https://doi.org/10.1016/0301-0104(81)85090-2openalex-snapshot
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
inferredcites →https://doi.org/10.1016/0301-0104(82)87039-0openalex-snapshot
Intermediate coupling approach to the collisional stabilization step in ternary ion-molecule association reactions
inferredcites →https://doi.org/10.1016/0301-0104(84)85078-8openalex-snapshot
A simple dipole isomerization model for non-equilibrium solvation dynamics in reactions in polar solvents
inferredcites →https://doi.org/10.1016/0301-0104(87)85082-6openalex-snapshot
Combining transition state calculations with quasiclassical trajectory calculations
inferredcites →https://doi.org/10.1016/0301-0104(88)87043-5openalex-snapshot
Classical partition functions for two-dimensional hindered rotations. Application to the combination of H with CH3
inferredcites →https://doi.org/10.1016/0301-0104(89)80010-2openalex-snapshot
Constrained molecular dynamics and the mean potential for an ion pair in a polar solvent
inferredcites →https://doi.org/10.1016/0301-0104(89)80052-7openalex-snapshot
Application of the large-curvature tunneling approximation to polyatomic molecules: Abstraction of H or D by methyl radical
inferredcites →https://doi.org/10.1016/0301-0104(89)90001-3openalex-snapshot
The role of state specificity in unimolecular rate theory
inferredcites →https://doi.org/10.1016/0301-0104(90)80081-8openalex-snapshot
Application of generalized transition state theory for calculation of the rate constant of a chemical reaction with charge transfer in a polar solvent
inferredcites →https://doi.org/10.1016/0301-0104(90)80127-jopenalex-snapshot
Molecular dynamics study of cyclohexane interconversion
inferredcites →https://doi.org/10.1016/0301-0104(90)80130-popenalex-snapshot
Fundamental aspects of chemical kinetics in condensed phases
inferredcites →https://doi.org/10.1016/0301-0104(91)80043-hopenalex-snapshot
Chemical reaction rates and solvation dynamics in electrolyte solutions: ion atmosphere friction
inferredcites →https://doi.org/10.1016/0301-0104(92)87072-hopenalex-snapshot
Non-equilibrium solvation in chemical reactions. I. Effective equations of motion
inferredcites →https://doi.org/10.1016/0301-0104(92)87073-iopenalex-snapshot
Non-equilibrium solvation in chemical reactions. II. Rate constant
inferredcites →https://doi.org/10.1016/0301-0104(93)80006-uopenalex-snapshot
Chemical reactions in solution: modelling of the delay of solvent synchronism (dielectric friction) along the reaction path of an SN2 reaction
inferredcites →https://doi.org/10.1016/0301-0104(93)80220-4openalex-snapshot
Non-equlibrium kinetics of bimolecular reactions. IV. Experimental prediction of the breakdown of the kinetic mass-action law
inferredcites →https://doi.org/10.1016/0301-0104(93)80259-copenalex-snapshot
Well and barrier dynamics and electron transfer rates. A molecular dynamics study
inferredcites →https://doi.org/10.1016/0301-0104(93)e0419-vopenalex-snapshot
A semiclassical reactive flux method for the calculation of condensed phase activated rate constants
inferredcites →https://doi.org/10.1016/0301-0104(94)00358-hopenalex-snapshot
Simplified models for anharmonic numbers and densities of vibrational states. I. Application to NO2 and H3+
inferredcites →https://doi.org/10.1016/0301-0104(94)87006-3openalex-snapshot
The multi-configurational adiabatic electron transfer theory and its invariance under transformations of charge density basis functions
inferredcites →https://doi.org/10.1016/0304-4173(85)90014-xopenalex-snapshot
Electron transfers in chemistry and biology
inferredcites →https://doi.org/10.1016/0370-1573(93)90109-qopenalex-snapshot
Manifestations of classical phase space structures in quantum mechanics
inferredcites →https://doi.org/10.1016/0370-1573(93)90136-2openalex-snapshot
Quantum dynamics in low-temperature chemistry
inferredcites →https://doi.org/10.1016/0375-9601(85)90159-8openalex-snapshot
Decay of a metastable state: Comparison between the transition state theory and the generalized Kramers model
inferredcites →https://doi.org/10.1016/0959-440x(92)90151-vopenalex-snapshot
Computer simulations of enzymatic reactions
inferredcites →https://doi.org/10.1016/b978-0-12-245656-5.50012-6openalex-snapshot
Unimolecular Reactions: Experiments and Theories
inferredcites →https://doi.org/10.1016/b978-0-12-262350-9.x5001-4openalex-snapshot
Theory of Unimolecular Reactions
inferredcites →https://doi.org/10.1016/c2013-0-04231-4openalex-snapshot
Kinetics and Dynamics of Elementary Gas Reactions
inferredcites →https://doi.org/10.1016/s0009-2614(86)80251-2openalex-snapshot
Transition state theory for quantum decay rates in dissipative systems: the high-temperature limit
inferredcites →https://doi.org/10.1016/s0009-2614(89)87314-2openalex-snapshot
Constrained reaction coordinate dynamics for the simulation of rare events
inferredcites →https://doi.org/10.1016/s0009-2614(89)87395-6openalex-snapshot
A fifth-order perturbation comparison of electron correlation theories
inferredcites →https://doi.org/10.1016/s0016-0032(32)90587-0openalex-snapshot
The kinetics of homogeneous gas reactions
inferredcites →https://doi.org/10.1016/s0021-9258(17)31801-xopenalex-snapshot
Electrostatic potential surfaces of the transition state for AMP deaminase and for (R)-coformycin, a transition state inhibitor.
inferredcites →https://doi.org/10.1016/s0021-9258(17)32294-9openalex-snapshot
Transition state analysis and inhibitor design for enzymatic reactions
inferredcites →https://doi.org/10.1016/s0031-8914(40)90098-2openalex-snapshot
Brownian motion in a field of force and the diffusion model of chemical reactions
inferredcites →https://doi.org/10.1016/s0031-9422(00)83987-4openalex-snapshot
Über stoffwechselaktivität im latex von Papaver somniferum L.
inferredcites →https://doi.org/10.1021/ar00023a006openalex-snapshot
Intramolecular dynamics for the organic chemist
inferredcites →https://doi.org/10.1021/ar00028a007openalex-snapshot
Beyond transition-state theory: a rigorous quantum theory of chemical reaction rates
inferredcites →https://doi.org/10.1021/ar00091a004openalex-snapshot
Variational unimolecular rate theory
inferredcites →https://doi.org/10.1021/ar00161a004openalex-snapshot
Free energy calculations: a breakthrough for modeling organic chemistry in solution
inferredcites →https://doi.org/10.1021/ar00172a002openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.10403openalex-snapshot
Direct ab initio dynamics studies on the hydrogen‐abstraction reactions of OH radicals with HOX (X = F, Cl, and Br)
inferred← citeshttps://doi.org/10.1002/jcc.1043openalex-snapshot
DOIT: a program to calculate thermal rate constants and mode‐specific tunneling splittings directly from quantum‐chemical calculations
inferred← citeshttps://doi.org/10.1002/jcc.1128openalex-snapshot
Direct hydride transfer in the reaction mechanism of quinoprotein alcohol dehydrogenases: a quantum mechanical investigation
inferred← citeshttps://doi.org/10.1002/jcc.20159openalex-snapshot
Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl
inferred← citeshttps://doi.org/10.1002/jcc.20202openalex-snapshot
Theoretical study for the reaction of CH3OCl with Cl atom
inferred← citeshttps://doi.org/10.1002/jcc.20592openalex-snapshot
Theoretical study and rate constant calculation for reaction of CF3CH2OH with OH
inferred← citeshttps://doi.org/10.1002/jcc.20663openalex-snapshot
Ab initio direct dynamics studies on the reactions of chlorine atom with CH3−nFnCH2OH (n = 1–3)
inferred← citeshttps://doi.org/10.1002/jcc.20665openalex-snapshot
Kinetic mechanism of the hydrogen abstraction reactions of the chlorine atoms with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study
inferred← citeshttps://doi.org/10.1002/jcc.20705openalex-snapshot
Calculating rate constants with updated Hessians using variational transition state theory with multidimensional tunneling
inferred← citeshttps://doi.org/10.1002/jcc.20783openalex-snapshot
Direct dynamics study on the reaction of acetaldehyde with ozone
inferred← citeshttps://doi.org/10.1002/jcc.20813openalex-snapshot
Theoretical study of the reactions CF3CH2OCHF2 + OH/Cl and its product radicals and parent ether(CH3CH2OCH3) with OH
inferred← citeshttps://doi.org/10.1002/jcc.20825openalex-snapshot
Theoretical dynamic studies on the reactions of CH3C(O)CH3−nCln (n = 0–3) with the chlorine atom
inferred← citeshttps://doi.org/10.1002/jcc.21032openalex-snapshot
Global dynamics and transition state theories: Comparative study of reaction rate constants for gas‐phase chemical reactions
inferred← citeshttps://doi.org/10.1002/jcc.21079openalex-snapshot
Theoretical studies of the reactions of CF3CHCLOCHF2/CF3CHFOCHF2 with OH radical and Cl atom and their product radicals with OH
inferred← citeshttps://doi.org/10.1002/jcc.21093openalex-snapshot
Dual‐level direct dynamics studies for the reactions of OH radical with bromine‐substituted ethanes
inferred← citeshttps://doi.org/10.1002/jcc.21098openalex-snapshot
Implementation of dynamical nucleation theory with quantum potentials
inferred← citeshttps://doi.org/10.1002/jcc.21228openalex-snapshot
CH3NHNH2 + OH reaction: Mechanism and dynamics studies
inferred← citeshttps://doi.org/10.1002/jcc.21343openalex-snapshot
On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study
inferred← citeshttps://doi.org/10.1002/jcc.21349openalex-snapshot
Transition state theory with Tsallis statistics
inferred← citeshttps://doi.org/10.1002/jcc.21572openalex-snapshot
Theoretical studies on the reactions CH3SCH3 with OH, CF3, and CH3 radicals
inferred← citeshttps://doi.org/10.1002/jcc.21618openalex-snapshot
Comment on “A stationary‐wave model of enzyme catalysis” by Carlo Canepa
inferred← citeshttps://doi.org/10.1002/jcc.21745openalex-snapshot
Infinite basis set extrapolation for double hybrid density functional theory 1: Effect of applying various extrapolation functions
inferred← citeshttps://doi.org/10.1002/jcc.21944openalex-snapshot
Hydrogen abstraction reactions of OH radicals with CH3CH2CH2Cl and CH3CHClCH3: A mechanistic and kinetic study
inferred← citeshttps://doi.org/10.1002/jcc.23355openalex-snapshot
Computational gibberellin‐binding channel discovery unraveling the unexpected perception mechanism of hormone signal by gibberellin receptor
inferred← citeshttps://doi.org/10.1002/jcc.23470openalex-snapshot
KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†
inferred← citeshttps://doi.org/10.1002/jcc.25613openalex-snapshot
Mechanism and rate constants of the CH2 + CH2CO reactions in triplet and singlet states: A theoretical study
inferred← citeshttps://doi.org/10.1002/jcc.25862openalex-snapshot
Thiophenols, Promising Scavengers of Peroxyl Radicals: Mechanisms and kinetics
inferred← citeshttps://doi.org/10.1002/jcc.27191openalex-snapshot
Reactions of a hydrogen atom with haloacetates in aqueous solutions: Computational evidence for proton‐coupled electron transfer and competing mechanisms
inferred← citeshttps://doi.org/10.1002/jcc.27500openalex-snapshot
Full‐dimensional coupled‐channel statistical approach to atom‐triatom systems and applications to H/D + O3 reaction
inferred← citeshttps://doi.org/10.1002/jccs.200700043openalex-snapshot
Self‐Consistent Variational Transition State Theory with Multidimensional Tunneling Calculations in an Embarrassingly Parallel Scheme
inferred← citeshttps://doi.org/10.1002/jccs.202100249openalex-snapshot
Theoretical analysis on reactions between syn‐methyl Criegee intermediate and amino alcohols
inferred← citeshttps://doi.org/10.1002/jms.4521openalex-snapshot
Energy‐dependent normal and unusually large inverse chlorine kinetic isotope effects of simple chlorohydrocarbons in collision‐induced dissociation by gas chromatography‐electron ionization‐tandem mass spectrometry
inferred← citeshttps://doi.org/10.1002/kin.20075openalex-snapshot
A statistical/collisional approach to rates of bimolecular reactions at low pressure
inferred← citeshttps://doi.org/10.1002/kin.20102openalex-snapshot
A quantum mechanical approach to the kinetics of the hydrogen abstraction reaction H2O2 + •OH → HO2 + H2O
inferred← citeshttps://doi.org/10.1002/kin.20124openalex-snapshot
Dual‐level direct dynamics study on the reactions of SH (SD) with F2
inferred← citeshttps://doi.org/10.1002/kin.20230openalex-snapshot
Direct ab initio dynamics calculations of the rate constants for the reaction of CHF2CF2OCH3 with Cl
inferred← citeshttps://doi.org/10.1002/kin.20604openalex-snapshot
Rate coefficients for intramolecular homolytic substitution of oxyacyl radicals at selenium
inferred← citeshttps://doi.org/10.1002/kin.20607openalex-snapshot
High‐temperature rate constants for H/D + C2H6 and C3H8
inferred← citeshttps://doi.org/10.1002/kin.20708openalex-snapshot
Rate constants for hydrogen abstraction by HȮ 2 from n ‐butanol
inferred← citeshttps://doi.org/10.1002/kin.20709openalex-snapshot
Direct dynamics study of the hydrogen abstraction reaction of CF3CH2Cl + Cl → CF3CHCl + HCl
inferred← citeshttps://doi.org/10.1002/kin.20798openalex-snapshot
Catalytic Kinetics and Mechanism Transformation of Fe(acac)3 on the Urethane Reaction of 1,2‐Propanediol with Phenyl Isocyanate
inferred← citeshttps://doi.org/10.1002/kin.20984openalex-snapshot
Harnessing the Combined Power of Theoretical and Experimental Data through Multiscale Informatics
inferred← citeshttps://doi.org/10.1002/kin.21062openalex-snapshot
Theoretical Study of the Reaction Mechanism and Kinetics of HO2 with XCHO (X = F, Cl)
inferred← citeshttps://doi.org/10.1002/kin.21156openalex-snapshot
Mechanism and Rate Constants of the CH3+ CH2CO Reaction: A Theoretical Study
inferred← citeshttps://doi.org/10.1002/kin.21165openalex-snapshot
Quasi‐Spectral Method for the Solution of the Master Equation for Unimolecular Reaction Systems
inferred← citeshttps://doi.org/10.1002/kin.21632openalex-snapshot
Tautomerization reactions of thiobarbituric acid: A detailed kinetic study using combined canonical variational transition state theory and QTAIM approach
inferred← citeshttps://doi.org/10.1002/kin.21637openalex-snapshot
Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software
inferred← citeshttps://doi.org/10.1002/kin.550180911openalex-snapshot
Dynamical stereochemistry of the hydrogen exchange reaction: A computational study
inferred← citeshttps://doi.org/10.1002/kin.550220203openalex-snapshot
Comments on current aspects of chemical kinetics
inferred← citeshttps://doi.org/10.1002/kin.70134openalex-snapshot
A Theoretical Investigation of the Reaction Mechanism and Kinetics of Hexafluoropropylene (HFP) With Ozone in the Presence of Water
inferred← citeshttps://doi.org/10.1002/marc.200500832openalex-snapshot
Computational Studies of RAFT Polymerization–Mechanistic Insights and Practical Applications
inferred← citeshttps://doi.org/10.1002/marc.200900907openalex-snapshot
RAFT‐Mediated Polymerization—A Story of Incompatible Data?
inferred← citeshttps://doi.org/10.1002/mas.1280130304openalex-snapshot
Whither the statistical theory of mass spectra?
inferred← citeshttps://doi.org/10.1002/mas.21830openalex-snapshot
Periodic trends in the hydration energies and critical sizes of alkaline earth and transition metal dication water complexes
inferred← citeshttps://doi.org/10.1002/poc.1051openalex-snapshot
Theoretical modeling of chemical reactions in complex environments: the intramolecular proton transfer in aqueous malonaldehyde
inferred← citeshttps://doi.org/10.1002/poc.1676openalex-snapshot
Tunneling in enzymatic and nonenzymatic hydrogen transfer reactions
inferred← citeshttps://doi.org/10.1002/poc.1738openalex-snapshot
A pictorial representation of zero‐point energy and tunnelling contributions to primary hydrogen isotope effects
inferred← citeshttps://doi.org/10.1002/poc.3610openalex-snapshot
Regioselectivity and stereoselectivity of Diels-Alder reaction: a DFT study on the functionalization of organic semiconductor crystals
inferred← citeshttps://doi.org/10.1002/poc.4339openalex-snapshot
Direct dynamics simulation of the thermal O(3P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching
inferred← citeshttps://doi.org/10.1002/poc.4545openalex-snapshot
On the hydroperoxyl radical scavenging activity of estrogens in lipid and aqueous media: A theoretical study
inferred← citeshttps://doi.org/10.1002/ppap.201600254openalex-snapshot
Reactivity of fatty acid methyl esters under atmospheric pressure plasma jet exposure: An experimental and theoretical study
inferred← citeshttps://doi.org/10.1002/prep.202100194openalex-snapshot
Quantum Mechanical Investigation on Decomposition Pathways of BuNENA
inferred← citeshttps://doi.org/10.1002/pro.70073openalex-snapshot
An accelerated molecular dynamics study for investigating protein pathways using the bond‐boost hyperdynamics method
inferred← citeshttps://doi.org/10.1002/pro.70346openalex-snapshot
A kinetic gatekeeper: TCR ‐ pMHC dissociation dynamics determine T cell activation efficacy
inferred← citeshttps://doi.org/10.1002/qua.1180openalex-snapshot
Theoretical study of reactions between MH (M=B, Al) and the H2S molecule
inferred← citeshttps://doi.org/10.1002/qua.20205openalex-snapshot
Ensemble‐averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed‐phase reactions
inferred← citeshttps://doi.org/10.1002/qua.20351openalex-snapshot
Convenient expression of the rate constant for nonadiabatic transition
inferred← citeshttps://doi.org/10.1002/qua.20480openalex-snapshot
Modeling the free radical polymerization of acrylates
inferred← citeshttps://doi.org/10.1002/qua.20859openalex-snapshot
Analyzing the contribution of individual resonance poles of the S‐matrix to two‐channel scattering
inferred← citeshttps://doi.org/10.1002/qua.21029openalex-snapshot
Ab initio quantum chemical studies of the reactions of CF3CFHO2 with HO2
inferred← citeshttps://doi.org/10.1002/qua.21257openalex-snapshot
Role of resonances in building cross sections: Comparison between the Mittag–Leffler and the T‐matrix Green function expansion approaches
inferred← citeshttps://doi.org/10.1002/qua.21343openalex-snapshot
Reaction‐path dynamics and theoretical rate constants for the reaction CH4 + O3 → HOOO + CH3
inferred← citeshttps://doi.org/10.1002/qua.22481openalex-snapshot
Theoretical investigation on enantioselective Biginelli reaction catalyzed by natural tartaric acid
inferred← citeshttps://doi.org/10.1002/qua.22545openalex-snapshot
Dynamical derivation of Eyring equation and the second‐order kinetic law
inferred← citeshttps://doi.org/10.1002/qua.22567openalex-snapshot
Theoretical investigation on chiral cinchona alkaloid salts‐catalyzed asymmetric epoxidation of cyclic enones
inferred← citeshttps://doi.org/10.1002/qua.22791openalex-snapshot
Quantum chemical and dynamical approaches to intra and intermolecular kinetics: The CnH2nO (n = 1, 2, 3) molecules
inferred← citeshttps://doi.org/10.1002/qua.23141openalex-snapshot
Investigation on transition States of [Alanine + M2+] (M = Ca, Cu, and Zn) complexes: A quantum chemical study
inferred← citeshttps://doi.org/10.1002/qua.24076openalex-snapshot
Rate constants calculation of hydrogen abstraction reactions CH3CHBr + HBr and CH3CBr2 + HBr
inferred← citeshttps://doi.org/10.1002/qua.24226openalex-snapshot
Theoretical study of gas phase reactions of important SOA intermediates: (cis‐ and trans‐) BEPOX and β‐IEPOX with OH radical
inferred← citeshttps://doi.org/10.1002/qua.24234openalex-snapshot
O ( 3 P) + CH 3 SH reactions: Structures, energetics, and kinetics
inferred← citeshttps://doi.org/10.1002/qua.24447openalex-snapshot
Theoretical study of enantiomeric and geometric control in chiral guanidine-catalyzed asymmetric 1,4-addition of 5H -oxazol-4-ones
inferred← citeshttps://doi.org/10.1002/qua.24458openalex-snapshot
A dual‐level direct dynamics study on the hydrogen abstraction reaction of oxygen atom with methylhydrazine
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