Chemical Dynamics and Computational Simulations

This area investigates chemical dynamics using computational methods and simulations, emphasizing how molecular behavior can be modeled under various conditions. It includes studies of inelastic collisions and thermodynamic processes.

chemical dynamics
computational simulations
molecular behavior
thermodynamics
inelastic collisions

13,568 papers

Parent topic: Advanced Materials Science and Applications

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Papers Over Time

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Top Papers

Restoring The Density-Gradient Expansion For Exchange In Solids And Surfaces

2008 · 9,247 citations

Constant Pressure Molecular Dynamics Simulation: The Langevin Piston Method

1995 · 3,877 citations

Inelastic Collisions Of Fast Charged Particles With Atoms And Molecules—The Bethe Theory Revisited

1971 · 2,242 citations

Chemical Mass Transfer In Magmatic Processes IV. A Revised And Internally Consistent Thermodynamic Model For The Interpolation And Extrapolation Of Liquid-Solid Equilibria In Magmatic Systems At Elevated Temperatures And Pressures

1995 · 2,169 citations

Hydrocarbon Bond Dissociation Energies

1982 · 1,808 citations

New Method For Prediction Of Binary Gas-Phase Diffusion Coefficients

1966 · 1,766 citations

Hydrogen-bond Kinetics In Liquid Water

1996 · 1,670 citations

Stochastic Simulation Of Chemical Kinetics

2007 · 1,648 citations

Femtochemistry: Atomic-Scale Dynamics Of The Chemical Bond

2000 · 1,495 citations

Coupled Reaction Channels Calculations In Nuclear Physics

1988 · 1,493 citations

Magnetic Field Effects In Chemical Kinetics And Related Phenomena

1989 · 1,455 citations

Thermodynamic Fluctuations In A Reacting System—Measurement By Fluorescence Correlation Spectroscopy

1972 · 1,442 citations

Inertia And Driving Force Of Chemical Reactions

1938 · 1,428 citations

Approximate Accelerated Stochastic Simulation Of Chemically Reacting Systems

2001 · 1,415 citations

”Developing Paradigms Of Chemical Bonding: Adaptive Natural Density Partitioning

2008 · 1,340 citations

Efficient Exact Stochastic Simulation Of Chemical Systems With Many Species And Many Channels

2000 · 1,230 citations

Thermonuclear Reaction Rates V

1988 · 1,208 citations

Perspective: Fifty Years Of Density-Functional Theory In Chemical Physics

2014 · 1,180 citations

Simplifying Chemical Kinetics: Intrinsic Low-Dimensional Manifolds In Composition Space

1992 · 1,165 citations

The Chemical Langevin Equation

2000 · 1,149 citations