Transition State Dynamics and Relaxation Processes in Solutions: A Frontier of Physical Chemistry
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January 1996 |
The effects of an ionic liquid on unimolecular substitution processes: the importance of the extent of transition state solvation
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January 2016 |
Computer Simulation of Proton Solvation and Transport in Aqueous and Biomolecular Systems
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February 2006 |
Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex
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February 2016 |
Solvent-Mediated Electron Hopping: Long-Range Charge Transfer in IBr − (CO 2 ) Photodissociation
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April 2010 |
Symmetry breaking of the triiodide ion in acetonitrile solution
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June 2001 |
Solvent-Induced Symmetry Breaking
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May 2003 |
Solvent-induced symmetry breaking: Varying solvent strength
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February 2005 |
How Does a Solvent Affect Chemical Bonds? Mixed Quantum/Classical Simulations with a Full CI Treatment of the Bonding Electrons
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November 2009 |
Solvents can control solute molecular identity
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May 2018 |
The Role of the Solvent in the Condensed-Phase Dynamics and Identity of Chemical Bonds: The Case of the Sodium Dimer Cation in THF
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June 2020 |
Computer simulations of solvation dynamics in acetonitrile
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February 1991 |
Polar solvation dynamics of polyatomic solutes: Simulation studies in acetonitrile and methanol
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August 1995 |
Mechanisms of solvation dynamics of polyatomic solutes in polar and nondipolar solvents: A simulation study
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August 1998 |
Molecular dynamics simulation studies of solvent cage effects on photodissociation in condensed phases
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December 1994 |
Non-adiabatic molecular dynamics of excited Na2+ solvated in Ar17 clusters
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July 2009 |
Nonadiabatic molecular dynamics of photoexcited Li 2+ Ne n clusters
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January 2011 |
Nonequilibrium Solvent Effects during Photodissociation in Liquids: Dynamical Energy Surfaces, Caging, and Chemical Identity
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October 2020 |
Current Status of Transition-State Theory
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January 1996 |
Nonreactive Dynamics in Solution: The Emerging Molecular View of Solvation Dynamics and Vibrational Relaxation
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January 1996 |
Investigation of the free energy functions for electron transfer reactions
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December 1990 |
Theoretical Perspectives on Proton-Coupled Electron Transfer Reactions
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April 2001 |
On the connection between Gaussian statistics and excited-state linear response for time-dependent fluorescence
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June 2007 |
Rotational Coherence and a Sudden Breakdown in Linear Response Seen in Room-Temperature Liquids
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March 2006 |
Breakdown of linear response for solvation dynamics in methanol
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March 1991 |
Nonlinear, Nonpolar Solvation Dynamics in Water: The Roles of Electrostriction and Solvent Translation in the Breakdown of Linear Response
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June 2000 |
Hidden Breakdown of Linear Response: Projections of Molecular Motions in Nonequilibrium Simulations of Solvation Dynamics
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May 2003 |
On the validity of linear response approximations regarding the solvation dynamics of polyatomic solutes
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January 2017 |
Solvation dynamics in polar solvents and imidazolium ionic liquids: failure of linear response approximations
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January 2018 |
Linear Response Breakdown in Solvation Dynamics Induced by Atomic Electron-Transfer Reactions
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September 2008 |
The molecular origins of nonlinear response in solute energy relaxation: The example of high-energy rotational relaxation
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September 2006 |
Time-dependent fluorescence in nanoconfined solvents: Linear-response approximations and Gaussian statistics
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August 2011 |
Tests for, origins of, and corrections to non-Gaussian statistics. The dipole-flip model
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April 2017 |
Importance sampling and theory of nonequilibrium solvation dynamics in water
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December 2000 |
Watching the Solvation of Atoms in Liquids One Solvent Molecule at a Time
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June 2010 |
Simple DFT model of clusters embedded in rare gas matrix: Trapping sites and spectroscopic properties of Na embedded in Ar
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January 2004 |
The roles of electronic exchange and correlation in charge-transfer-to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase
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October 2008 |
Relation between the electron-transfer rate and the free energy change of reaction
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October 1989 |
Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory
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July 2006 |
Solvent dynamical effects on bond‐breaking electron transfer reactions
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June 1994 |
Structural Changes Accompanying Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer States and Structures
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October 2003 |
Electrochemical Electron Transfer and Proton-Coupled Electron Transfer: Effects of Double Layer and Ionic Environment on Solvent Reorganization Energies
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May 2016 |
Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer
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March 2022 |
XSEDE: Accelerating Scientific Discovery
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September 2014 |