The Nature of Simple Photodissociation Reactions in Liquids on Ultrafast Time Scales
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October 1988 |
Non-adiabatic molecular dynamics of excited Na2+ solvated in Ar17 clusters
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July 2009 |
Photodissociation and recombination of F2 molecule in Ar54 cluster: Nonadiabatic molecular dynamics simulations
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October 2000 |
Molecular dynamics study of the photodissociation and photoisomerization of ICN in water
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July 2003 |
Nonadiabatic molecular dynamics of photoexcited Li 2+ Ne n clusters
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January 2011 |
Molecular dynamics simulation studies of solvent cage effects on photodissociation in condensed phases
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December 1994 |
Trajectory Study of Photodissociation Dynamics in the NaI(H 2 O) Cluster System
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April 1998 |
Photolytic cage effect and atom recombination of iodine in compressed gases and liquids: Experiments and simple models
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July 1984 |
Charge Flow and Solvent Dynamics in the Photodissociation of Solvated Molecular Ions
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September 2000 |
Classical simulation of a cage effect in the dissociation of I 2 Rg n clusters (Rg = Ar,Kr,Xe; n ⩽5)
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January 1996 |
Dynamics and the breaking of a driven cage: I2 in solid Ar
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April 2004 |
Femtosecond dynamics of dissociation and recombination in solvent cages
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July 1993 |
Nonadiabatic molecular dynamics simulations of the photofragmentation and geminate recombination dynamics in size-selected I2−⋅Arn cluster ions
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May 1997 |
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 |
Statistical Mechanics of Fluid Mixtures
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May 1935 |
Ab initio calculation of the potential of mean force for dissociation of aqueous Ca–Cl
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May 2011 |
Dissociation of salts in water under pressure
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June 2020 |
Ion-pairing in aqueous CaCl 2 and RbBr solutions: Simultaneous structural refinement of XAFS and XRD data
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January 2013 |
Understanding the Effects of Concentration on the Solvation Structure of Ca 2+ in Aqueous Solution. II: Insights into Longer Range Order from Neutron Diffraction Isotope Substitution
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December 2004 |
Raman spectroscopic determination of carbon speciation and quartz solubility in H 2 O + Na 2 CO 3 and H 2 O + NaHCO 3 fluids to 600 °C and 1.53 GPa
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November 2014 |
Computer Simulation of Proton Solvation and Transport in Aqueous and Biomolecular Systems
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February 2006 |
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 |
Analysis of Electrostatics and Correlated Motions for Hydride Transfer in Dihydrofolate Reductase
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July 2004 |
Solvation dynamics of benzonitrile excited state in polar solvents: A time-dependent reference interaction site model self-consistent field approach
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June 1999 |
Consequences of Strong Coupling between Solvation and Electronic Structure in the Excited State of a Betaine Dye
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September 2008 |
Nonadiabatic Trajectory Studies of NaI(H 2 O) n Photodissociation Dynamics †
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February 2006 |
Nonequilibrium Equality for Free Energy Differences
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April 1997 |
Erratum: “Going beyond the frozen core approximation: Development of coordinate-dependent pseudopotentials and application to Na 2+” [J. Chem. Phys. 138, 054110 (2013)]
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October 2013 |
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 |
A computationally efficient exact pseudopotential method. II. Application to the molecular pseudopotential of an excess electron interacting with tetrahydrofuran (THF)
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August 2006 |
First principles multielectron mixed quantum/classical simulations in the condensed phase. II. The charge-transfer-to-solvent states of sodium anions in liquid tetrahydrofuran
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April 2010 |
Nature of Sodium Atoms/(Na + , e − ) Contact Pairs in Liquid Tetrahydrofuran
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September 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 |
Simulating the Formation of Sodium:Electron Tight-Contact Pairs: Watching the Solvation of Atoms in Liquids One Molecule at a Time
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June 2011 |
Statistically optimal analysis of samples from multiple equilibrium states
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September 2008 |
Nonadiabatic molecular dynamics simulation of ultrafast pump-probe experiments on I2 in solid rare gases
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May 1997 |
Rotational Coherence and a Sudden Breakdown in Linear Response Seen in Room-Temperature Liquids
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March 2006 |
The molecular origins of nonlinear response in solute energy relaxation: The example of high-energy rotational relaxation
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September 2006 |
A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory
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August 2006 |
Reaction field simulation of water
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February 1982 |
The nature of dilute solutions of sodium ion in water, methanol, and tetrahydrofuran
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November 1982 |
XSEDE: Accelerating Scientific Discovery
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September 2014 |