Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions

Estimating Arrhenius parameters using temperature programmed molecular dynamics

(2016) Venkataramana Imandi et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Defining and quantifying the role of dynamics in enzyme catalysis

(2016) Arieh Warshel et al.   JOURNAL OF CHEMICAL PHYSICS

Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime

(2016) Valter H. Carvalho-Silva et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Investigation of the Abstraction and Dissociation Mechanism in the Nitrogen Trifluoride Channels: Combined Post-Hartree–Fock and Transition State Theory Approaches

(2016) D. Claudino et al.   JOURNAL OF PHYSICAL CHEMISTRY A

New Approach for Investigating Reaction Dynamics and Rates with Ab Initio Calculations

(2016) Kelly L. Fleming et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications

(2016) Yury V. Suleimanov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born–Oppenheimer Molecular Dynamics for OH + HBr

(2016) Nayara D. Coutinho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Methanol Solvation Effect on the Proton Rearrangement of Curcumin’s Enol Forms: An Ab Initio Molecular Dynamics and Electronic Structure Viewpoint

(2016) Lauriane G. Santin et al.   Journal of Physical Chemistry C

Aquilanti–Mundim deformed Arrhenius model in solid-state reactions

(2016) Ney J. Luiggi Agreda   JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

On the temperature dependence of the rate coefficient of formation of C$_2^+$ from C + CH+

(2016) S. Rampino et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

A model for diffusive systems: Beyond the Arrhenius mechanism

(2016) A.C.P. Rosa et al.   PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS

Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O

(2016) Junwei Lucas Bao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A time to search: finding the meaning of variable activation energy

(2016) Sergey Vyazovkin   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Activated kinetics in a nonequilibrium thermal bath

(2016) Dmitry V. Matyushov   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electron transfer across a thermal gradient

(2016) Galen T. Craven et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Rethinking the SN2 reaction

(2016) J. Xie et al.   SCIENCE

Transition state theory for enzyme kinetics

(2015) Donald G. Truhlar   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Transition Zone Theory of Crystal Growth and Viscosity

(2015) Feier Hou et al.   CHEMISTRY OF MATERIALS

Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

(2015) Malte Döntgen et al.   Journal of Chemical Theory and Computation

Activation Parameters for Additions to Alkenes of Arylchlorocarbenes with Enhanced Electrophilicity

(2015) Lei Wang et al.   JOURNAL OF ORGANIC CHEMISTRY

Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction

(2015) Nayara D. Coutinho et al.   Journal of Physical Chemistry Letters

An alternative interpretation of the ultracold methylhydroxycarbene rearrangement mechanism: cooperative effects

(2015) Sara F. de A. Morais et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Statistical Power Law due to Reservoir Fluctuations and the Universal Thermostat Independence Principle

(2014) Tamás Biró et al.   Entropy

Evolutionary Aspects of Enzyme Dynamics

(2014) Judith P. Klinman et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Energy Disposal and Thermal Rate Constants for the OH + HBr and OH + DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface

(2014) Antonio G. S. de Oliveira-Filho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Reaction Kinetics Astride the Transition between Moderate and Deep Tunneling Regimes: The F + HD Case

(2014) S. Cavalli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H2O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Range 5 to 500 K

(2014) Antonio G. S. de Oliveira-Filho et al.   Journal of Physical Chemistry Letters

The rate of the F + H2 reaction at very low temperatures

(2014) Meryem Tizniti et al.   Nature Chemistry

The power-law TST reaction rate coefficient with tunneling correction

(2014) Cangtao Yin et al.   PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS

Hydrogen Tunneling Links Protein Dynamics to Enzyme Catalysis

(2013) Judith P. Klinman et al.   Annual Review of Biochemistry

Uniform description of non-Arrhenius temperature dependence of reaction rates, and a heuristic criterion for quantum tunneling vs classical non-extensive distribution

(2013) Valter H.C. Silva et al.   CHEMICAL PHYSICS LETTERS

Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

(2013) Stephen J. Klippenstein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tunnelling in space

(2013) Ian R. Sims   Nature Chemistry

Accelerated chemistry in the reaction between the hydroxyl radical and methanol at interstellar temperatures facilitated by tunnelling

(2013) Robin J. Shannon et al.   Nature Chemistry

The power-law reaction rate coefficient for an elementary bimolecular reaction

(2013) Cangtao Yin et al.   PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS

Correlation between glass transition temperature and molecular mass in non-polymeric and polymer glass formers

(2013) V.N. Novikov et al.   POLYMER

The Arrhenius Equation Revisited

(2012) Micha Peleg et al.   CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION

Chemical Dynamics Simulations of X– + CH3Y → XCH3 + Y– Gas-Phase SN2 Nucleophilic Substitution Reactions. Nonstatistical Dynamics and Nontraditional Reaction Mechanisms

(2012) Paranjothy Manikandan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Breaking Through the Glass Ceiling: Recent Experimental Approaches to Probe the Properties of Supercooled Liquids near the Glass Transition

(2012) R. Scott Smith et al.   Journal of Physical Chemistry Letters

Selectivity and Mechanisms Driven by Reaction Dynamics: The Case of the Gas-Phase OH– + CH3ONO2 Reaction

(2012) Miguel A. F. de Souza et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kinetics of Coupled Double Proton and Deuteron Transfer in Hydrogen-Bonded Ribbons of Crystalline Pyrazole-4-carboxylic Acid

(2012) Verónica Torres et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Exact activation energies and phenomenological description of quantum tunneling for model potential energy surfaces. The F+H2 reaction at low temperature

(2011) V. Aquilanti et al.   CHEMICAL PHYSICS

High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen

(2011) Rubén Meana-Pañeda et al.   JOURNAL OF CHEMICAL PHYSICS

Mixing It Up: Measuring Diffusion in Supercooled Liquid Solutions of Methanol and Ethanol at Temperatures near the Glass Transition

(2011) Jesper Matthiesen et al.   Journal of Physical Chemistry Letters

Transition state theory: A generalization to nonequilibrium systems with power-law distributions

(2011) Jiulin Du   PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS

Impaired protein conformational landscapes as revealed in anomalous Arrhenius prefactors

(2011) Z. D. Nagel et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Temperature dependence of chemical and biophysical rate processes: Phenomenological approach to deviations from Arrhenius law

(2010) Vincenzo Aquilanti et al.   CHEMICAL PHYSICS LETTERS

Heavy atom motions and tunneling in hydrogen transfer reactions: the importance of the pre-tunneling state

(2010) Hans-Heinrich Limbach et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Collision energy dependence for the Br formation in the reaction of OD+HBr

(2009) Dock-Chil Che et al.   PHYSICA SCRIPTA

Energy landscapes for diffusion: Analysis of cage-breaking processes

(2008) Vanessa K. de Souza et al.   JOURNAL OF CHEMICAL PHYSICS

In search of a theory of supercooled liquids

(2008) Steven A. Kivelson et al.   NATURE MATERIALS

Little evidence for dynamic divergences in ultraviscous molecular liquids

(2008) Tina Hecksher et al.   Nature Physics

Enzyme structure and dynamics affect hydrogen tunneling: The impact of a remote side chain (I553) in soybean lipoxygenase-1

(2008) M. P. Meyer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Negative collision energy dependence of Br formation in the OH + HBr reaction

(2007) Dock-Chil Che et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS