Skip to main content
Raymond Kapral Research Group
Toggle navigation
Research
Group Members
Raymond Kapral
Current Members
Alumni
Publications
Books
Book Chapters and Reviews
Journal Articles
Contact
Publications
Search
Biblio search
Show only items where
Author
any
Alonso, S.
Bär, M.
Bar-Eli, K.
Baratham, S.
Bedeaux, D.
Bonella, S.
Bonella, S.
Boon, J.P.
Boon, J.-P.
Brown, D.B.
Burns, G.
Careta, A.
Carter, E.A.
Celarier, E.A.
Celarier, E.
Chaté, H.
Chat́, H.
Chávez, F.
Chee, M.-N.
Chen, H.-Y.
Chen, J.-X.
Chen, Y.-G.
Chuphal, P.
Ciccotti, G.
Ciccotti, G.
Ciccotti, Giovanni
Clarke, A.S.
Clarke, A. S.
Coker, D. F.
Coker, D.F.
Colberg, P.H.
Consta, S.
Cosenza, M.G.
Cressman, A.
Cukier, R.I.
D.A., Burghardt I. Micha
Dab, D.
Danielak, R.
David, D.
Davidsen, J.
Dawson, Ponce
De Buyl, P.
Dennison, M.
Desai, Rashmi
Desai, R.C.
Desai, R.
Desai, C.
Diemer, K.
Duzy, C.
Echevería, C.
Echeverria, C.
Elskens, Y.
Erichsen, R.
Estrin, D.
Ferrario, M.
Frankowicz, M.
Fraser, S.
Fraser, S.J.
Fraser, S. J.
Galembeck, F.
Garisto, F.
Gaspard, P.
Gaveau, B.
Gelb, A.
Glass, L.
Goryachev, A.
Grosfils, P.
Gruner, D.
Grunwald, R.
Gudowska-Nowak, E.
Hanna, G.
Hasslacher, B.
Hemming, C.
Hemming, C.J.
Hsieh, C.-Y.
Huang, M.-J.
Hudson, S.
Hudson, J.L.
Hynes, J.T.
Inder, P.
Irwin, A.J.
Izmaylov, A.F.
Jortner, J.
Jr., C.W. Wilson
K., Chu T. Han
Kapral, R.
Kapral, R.
Kapral, Raymond
Kelly, A.
Kernan, Mac
Kernan, D.M.
Kim, H.
Kiss, I.Z.
Kitaev, V.
Kitahata, Hiroyuki
L'Heureux, I.
Lagzi, István
Laria, D.
Lawniczak, A.T.
Lawniczak, A.
Lawniczak, Anna T.
Lawniczak, A.
Le Heureux, I.
Lebenhaft, J.R.
Lee, S.H.
Levine, R.
Lindenberg, K.
Livi, R.
MacKernan, D.
MacKernan, D.
Malevanets, A.
Mandel, P.
Masiar, P.
Masoliver, J.
Mazur, P.
Mehaffey, J.R.
Mikhailov, A.
Mikhailov, A.S.
Molinero, V.
Moore, B.
Moore, B.
Moreau, M.
Nakata, Satoshi
Nardone, P.
Nassimi, A.
Ng, D.
Nicolis, G.
Nielsen, S.
Novak, M. M.
Oppo, G.-L.
Ozin, G.A.
Paci, E.
Pagitsas, M.
Patey, G.N.
Patey, G.
Perera, A.
Pimienta, Véronique
Politi, A.
Politic, A.
Porrà, J.M.
Poschel, T.
Pullman, B.
Puri, S.
Rank, J.P.
Reigh, S.Y.
Robertson, B.
Rohlf, K.
Ross, J.
Rousseau, G.
Rückner, G.
Ryabinkin, I.G.
Sakaue, T.
Sarkar, D.
Schell, M.
Schimansky-Geier, L.
Schofeld, J.
Schofield, J.
Sergi, A.
Shin, K.J.
Shiokawa, K.
Showalter, K.
Showalter, K.
Showalter, Kenneth
Stark, H.
Strizhak, P.
Suematsu, Nobuhiko J
Tao, Y.-G.
Thakur, S.
Thakur, S.
Togashi, Y.
Torrie, G.M.
Toutounji, M.
Tucci, K.
Valadares, L.F.
Van Zon, R.
Vanden-Eijnden, E.
Velikanov, M.V.
Voroney, J.-P.
Waller, I.
Weinberg, M.
Whittington, S.G.
Wilson, Woodrow
WU, X.‐G.
Wu, X.-G.
Wu, X.-G.
Zacharia, N.S.
Zhan, M.
Type
any
Book Chapter
Journal Article
Review Article
Book
Term
any
Year
any
2019
2018
2017
2016
2015
2014
2013
2012
2011
2010
2009
2008
2007
2006
2005
2004
2003
2002
2001
2000
1999
1998
1997
1996
1995
1994
1993
1992
1991
1990
1989
1988
1987
1986
1985
1984
1983
1982
1981
1980
1979
1978
1977
1976
1975
1974
1973
1972
1971
1970
1967
Keyword
any
2
3 biphosphate
3 diphosphoglyceric acid
3 phosphoglyceric acid
3-biphosphate
3-phosphoglycerate
4-oxalocrotonate tautomerase
Absorbing boundaries
Acceleration
Activation free energy
Active chemical media
active matter
Active media
Active medium
Active particles
Active polymers
Adenosine Diphosphate
Adenosine Triphosphate
adenylate kinase
Adiabatic mapping
Adiabatic potentials
algorithm
Algorithmic languages
Algorithms
Alternate routes
Amines
Analytical calculation
Analytical results
Annihilation
Approximate solution
Approximation theory
Archimedean spiral splay field
Article
Asymmetric perturbations
Autocatalytic
Autocatalytic reactions
Autocorrelation functions
Automata theory
automation
Back reaction
Backward trajectory
Ballistics
Bending elastic modulus
BIFURCATION
Bifurcation (mathematics)
BIFURCATION STRUCTURE
Bifurcation theory
binding site
Binding Sites
Biocatalysis
Biochemistry
Biological
Biological Clocks
biological model
Biological molecular machines
biological rhythm
Biomembranes
biomimetic material
Biomimetic Materials
Biophysical Phenomena
Biophysics
biopolymer
Biopolymers
Birth death processes
Bistables
Block copolymers
Bond length
Born-Oppenheimer surface
Bound state
Boundary conditions
Break down
Brownian movement
Brownian particles
Bulk liquid
Bulk phase
calculation
Calculations
Carbon monoxide
Cargo transport
Catalysis
Catalyst activity
Catalysts
Catalytic Domain
Catalytic nanomotors
Catalytic oxidation
Catalytic platinum
Catalytic reactions
Catalytic spheres
Catalytic transfer
cell membrane
Cells
Cellular automaton model
Center-of-mass
Chain length
Channel widths
Chaos theory
Chaotic dynamics
Chaotic media
CHAOTIC MOTION
Chaotic oscillators
Chaotic patterns
Characteristic frequencies
Charge transfer
Charged particles
Chemical
Chemical activation
Chemical activities
Chemical bonds
Chemical dynamics
Chemical energy
chemical environment
Chemical fluctuations
Chemical gradients
chemical model
Chemical modification
Chemical pattern
chemical rate laws
chemical reaction kinetics
Chemical reaction networks
Chemical reactions
chemical structure
chemical waves
chemistry
chemotaxis
Claasical baths
Classical distributions
Coarse grained models
Coarse-grain method
Cobalt
Coherent state
Collapse time
Collective behavior
Collective dynamics
Collective effects
Collective modes
Collision dynamics
Colloids
Compartmentalized geometries
Complex dissociation
Complex networks
Complex reactive systems
Complex structure
Complex task
Complex term
Complexation
Computation theory
Computational methods
Computationally efficient
Computer networks
Computer Simulation
Concentration (process)
Concentration effects
Concentration fields
Concentration gradients
Condensation
Condensed phase
conference paper
configuration space equations
Confined geometries
conformation
Conformational change
Conformational dynamics
Conformations
Conical intersection
Conservative force
Constraint theory
Continuum description
Continuum mechanics
Continuum reaction
Continuum theory
Controlled motions
Cooperative effects
Cooperative phenomenon
Correlation function
Correlation functions
Correlation methods
Coupled evolution
Coupling terms
Couplings
covalent forms
Creation and annihilations
Crowded systems
Cubic autocatalytic reactions
Curve-crossing models
Cyclic dynamics
Cytology
Decoherence
Decomposition
Defect dynamics
Defects
Degrees of freedom
Degrees of freedom (mechanics)
DELAY TIMES
DELAY-DIFFERENTIAL EQUATIONS
Density matrix
Density operators
Depletion interactions
Detailed balance
DETERMINISTIC DYNAMICS
Deuteron
Deuteron transfer
Diagonal elements
Differential equations
Differential forms
Diffusing particles
Diffusion
Diffusion Coefficients
Diffusion dynamics
Diffusion enhancement
Diffusion in liquids
Diffusion length
diffusiophoresis
Diffusive motions
Diffusive regime
Dimensional phase spaces
Dimer-monomer
Dimerization
Dimers
Diphosphoglyceric Acids
Direct simulation
Dispersions
Dissociation
Dissociation reactions
DNA
DNA synthesis
Double-valued functions
Drift
Dumbbell molecules
Dynamical behaviors
Dynamical effects
Dynamical instabilities
Dynamical properties
Dynamical regime
Dynamics
Dynamics of system
Education
Effective diffusion
Effective medium
Effective medium theories
Elastic network models
Electric excitation
Electrodes
Electromagnetic waves
electron
Electron solvation
electron transport
Electron transport properties
Electronic charge distribution
Electronic decoherence
Electronic dynamics
Electronic states
Electronic structure
Electronic structure calculations
Electronic subsystems
electronics
Electrons
Electrophoresis
Elementary particles
Energy absorption
Energy conservation law
Energy dissipation
Energy Transfer
Environment induced quantum transitions
Environmental effects
Enzymatic catalysis
Enzymatic system
enzyme
enzyme active site
Enzyme catalysis
Enzyme concentrations
Enzyme kinetics
Enzyme molecules
enzyme specificity
Enzyme-substrate binding
Enzyme-substrate complexes
Enzymes
Equation of motion
Equations of motion
Equilibrium density matrix
Equilibrium modeling
Equilibrium structure
Equilibrium structures
Evolution equations
Evolution operator
Excitable medias
Excited states
Expectation values
Experimental investigations
Exponential form
External force
Feedback
feedback system
Feynman path integral methods
Filaments (lamp)
First-passage-time density
FitzHugh-Nagumo dynamics
flow
Flow behaviors
Flow direction
Flow fields
flow kinetics
Flow of fluids
Flow velocity
Flow velocity field
Fluctuation theorems
Fluid dynamics
Fluid flow
Fluid flow velocity
Fluid particles
Fluid velocities
Fluid velocity field
Fluid-solid interfaces
Fluids
Forecasting
Formal solution
Forward-and-backward
Fourier transforms
Free energy
Freeforms
Freezing
Friction
Friction coefficients
Friction constants
Frictional properties
Front velocity
Fuel source
Fuel supply
Full phase space
Function of time
Functions
Future applications
Geometric factors
Geometric phase
Geometry
Globular polymers
Globular state
Globular structure
glycerate 1
glyceric acid
Glyceric Acids
Grafting (chemical)
Ground state
Hamiltonians
Harmonic analysis
Harmonic generation
Harmonic oscillators
Heaviside function
Heterogeneity
Heterogeneous environments
Heterogeneous reactions
Heterogeneous systems
High volume fraction
Higher-dimensional
homoclinic orbit
Hopping trajectories
Hybrid molecular dynamics
Hybrid scheme
Hybrid simulation
Hydrodynamic coupling
Hydrodynamic effect
Hydrodynamic flows
Hydrodynamic interaction
Hydrodynamic interactions
Hydrodynamic modes
Hydrodynamical fluctuations
Hydrodynamics
hydrogen
hydrogen bond
Hydrogen Bonding
Hydrogen bonds
Hydrogen peroxide
Immediate environment
Induced interaction
Integral equations
Inter-molecular forces
Interaction energies
Interaction mechanisms
Interaction potentials
Interaction strength
Interfaces (computer)
Interfaces (materials)
Interfacial currents
Interfacial thermodynamics
Intermediate regimes
Intermolecular forces
Intermolecular interactions
Internuclear separation
Interparticle separations
Intracellular transport
Ionization
Ions
Irreversible reactions
isomerase
Isomerases
Isomerization
Isotopes
Iterative methods
Joint probability
Kinetic energy
Kinetic isotope effect (KIE)
Kinetics
Kondo parameter
Kubo transform
Labyrinthine pattern
Langevin dynamics
Langevin equation
Large scale systems
LASERS
Length scale
Lennard-Jones clusters
Lennard-Jones forces
Life-time distribution
Ligand binding
Ligands
Line tensions
Linear motors
Linear reaction
Linear response theory
Linear-response theory
Linearization
Linearization approximation
Linearization methods
Liouville dynamics
Liouville equation
Liouville equations
Liouville formalism
Liouville operator
lipid
lipid bilayer
Lipid Bilayers
Lipid diffusion
Lipids
Liquid phasis
Local environments
Local structure
Lorenz system
Low Reynolds number
Macromolecular dynamics
Macromolecular Substances
macromolecule
Macromolecules
magnetic field
Magnetic Fields
Many-body systems
Mapping
Mapping formalism
Maps
Markov processes
mass
Mass action
Mass action rate law
Mass transfer
Master equations
mathematical analysis
mathematical model
Mathematical models
Mathematical operators
MATHEMATICAL TECHNIQUES - Nonlinear Equations
Mathematical transformations
Matrix algebra
Mean field equations
Mean field theory
Mean square displacement
Mean-field
Mean-field potential
Mechanical
Mechanical Processes
mechanical stress
mechanics
Mechanochemical couplings
membrane
Membrane fluctuations
membrane fluidity
Membrane properties
Membranes
Mesoscale modeling
Mesoscopic clusters
Mesoscopic description
Mesoscopic dynamics
Mesoscopic models
Mesoscopic multiparticle collision
Mesoscopic simulation
Mesoscopic simulation method
Mesoscopic solvents
Mesoscopics
metabolism
methodology
Micelles
Microemulsions
Microfluidics
Microscopic dynamics
Microscopic modeling
Microscopic reversibility
Microscopic simulation
Miniaturization
Mixed quantum-classical dynamics
Mixtures
Mobility tensors
Models
Molecular
Molecular clusters
Molecular Conformation
Molecular constituents
Molecular crowding
Molecular descriptions
Molecular dynamics
Molecular Dynamics Simulation
Molecular dynamics simulations
Molecular fluctuation
molecular interaction
Molecular interactions
Molecular machines
molecular motor
Molecular Motor Proteins
Molecular motors
Molecular physics
Molecular simulations
Molecular structure
Molecular vibrations
Molecule diffusion
Molecules
Momentum conservations
Monomers
Monte Carlo methods
Motion
Motion estimation
Motional dynamics
Motor characteristics
Motor dynamics
Motors
Moving parts
Multi-component systems
Multi-particle collision dynamics
Multi-scale modelling
Multiparticle collision dynamics
Multiparticle collision model
Multiparticle collisions
Multispiral regimes
Nano scale
Nanodimer motors
Nanodimers
nanomaterial
Nanomotor directed motion
Nanomotors
nanoparticle
Nanoparticles
Nanorod motion
Nanorotors
Nanostructured materials
Nanostructures
Nanotechnology
Natural frequencies
Naturally occurring
Net effect
New applications
Newton's equations
Newtonians
noise
Non equilibrium thermodynamics
Non-adiabatic
Non-adiabatic dynamics
Non-catalytic
Non-equilibrium concentrations
Non-equilibrium statistical mechanics
Non-equilibrium steady state
Non-linear phenomena
Non-monotonic function
Non-monotonic variation
Nonadiabatic
Nonadiabatic chemical reaction
Nonadiabatic chemical reactions
Nonadiabatic coupling
Nonadiabatic dynamics
Nonadiabatic reaction rates
Nonadiabatic reactions
Nonequilibrium conditions
Nonequilibrium fluctuations
Nonequilibrium state
Nonequilibrium structures
Nonequilibrium system
Nonlinear equations
Nonlinear reaction
Nonmonotonic behaviors
Numerical analysis
Numerical tests
Obstacle array
open quantum systems
OPTICAL BISTABILITY
Optical correlation
OPTICAL DEVICES
OPTICAL SYSTEMS - Stability
Ordered structures
Orientational correlations
Orientational relaxation
Oscillations
Oscillators (electronic)
Oscillators (mechanical)
Oscillatory media
Oscillometry
Out of equilibrium
Out-of-equilibrium systems
Oxidation
Parameter estimation
Partial discharges
Particle based simulations
Particle Size
Particle size analysis
Particle-based simulation
Passive tracer particles
Pattern forming process
Percolation thresholds
Peripheral membranes
Phase coherence
Phase diagrams
Phase equilibria
Phase front dynamics
Phase interfaces
Phase locked loops
Phase measurement
Phase separation
Phase space methods
Phase space representation
Phase spaces
Phase synchronized systems
Phase transitions
Phase-locked homogeneous states
Phase-locked states
Phosphoglycerate Kinase
Phosphoryl groups
Physical
physical chemistry
physics
Physiological condition
Physiology
Platinum
Poincare map
Poincare surface
Point particle
Poiseuille flow
Poisson brackets
Poisson distribution
Poisson equation
Polar molecule nanoclusters
Polarization
polymer
Polymer beads
Polymer chain length
Polymer chains
Polymer collapse
polymerase chain reaction
Polymers
Poor solvents
Population transfer
Possess line defects
Potential applications
Potential energy
Power-law
Power-law behavior
primer DNA
priority journal
Probability
Probability densities
Probability density function
procedures
Product production
Product release
Projection Operator
Projection-operator method
Propulsion
Propulsion force
Propulsion mechanisms
protein
Protein Binding
Protein Conformation
Protein machines
Protein Structure
protein tertiary structure
Proteins
proton
Proton reactions
Proton transfer
proton transport
Protons
Pulse propagation
Quantitative agreement
Quantum bath
Quantum chemistry
Quantum classical dynamics
Quantum classical systems
Quantum coherence
Quantum coherent state
Quantum correlation functions
quantum dynamics
Quantum electronics
Quantum equilibrium
Quantum equilibrium structure
Quantum Liouville equation
quantum mechanics
Quantum optics
Quantum oscillator
Quantum process
Quantum rate processes
Quantum state
Quantum subsystems
Quantum system
Quantum systems
Quantum Theory
Quantum transfer processes
Quantum transitions
Quantum transport properties
Quantum-classical
quantum-classical dynamics
Quantum-classical limit
Quantum-classical Liouville dynamics
Quantum-classical methods
Quantum-classical reaction rates
Quantum-classical subsystem
Quantum-classical systems
Quasi-circular trajectories
Quasi-linear
radiation exposure
Radius of gyration
Random processes
Rate coefficients
Rate constants
Rate equations
rate kernel
Rate laws
Reaction coordinates
Reaction cycles
Reaction diffusion
Reaction diffusion equation
Reaction dynamics
Reaction kinetics
Reaction model
Reaction rate coefficients
Reaction rates
Reaction-diffusion dynamics
Reaction-diffusion reactions
Reaction-diffusion systems
Reactive characteristic
Reactive collisions
Reactive flux correlation
Reciprocal relations
Rectangular channel
Regression analysis
Relative value
Relative velocity
Resonance
Reversible chemical reactions
Reversible reaction
Reversible reactions
review
Reynolds number
Ring closure dynamics
Rossler oscillators
Rotating dimers
rotation
Rotational Brownian motions
Rotational motion
SADDLE FOCUS
Sampling
Scroll waves
Self assembled structures
Self assembly
Self-assemble
Self-diffusion coefficients
Self-electrophoresis
Self-propelled motion
Self-propelled particles
self-propulsion
Signaling
Significant impacts
Silica
Silica Sphere
silicon
Simple model
simulation
Simulation algorithms
Simulation result
Small diffusion
smoluchowski equation
solution and solubility
Solution phase
Solutions
Solvation effects
solvent
Solvent coordinates
Solvent dynamics
Solvent flow
Solvent molecules
Solvent particles
Solvent velocities
Solvents
Space orbits
Spatio-temporal structures
Spatiotemporal dynamics
Species concentration
Spectral density
Spectral density function
Spectrum analysis
Spheres
Spherical colloidal particles
Spherical geometries
Spherical particle
Spherical shell
Spin boson model
Spin-boson systems
Spiral wave dynamics
Spiral waves
Square channel
Stability
Stall force
State space methods
Stationary states
Statistical
Statistical mechanics
Statistical methods
statistical model
Statistical properties
statistics
Steady state conditions
Stochastic motion
Stochastic Processes
Stochastic surfaces
Stochastic systems
Stress
Strong perturbations
Structural correlation
Structural ordering
Students
Subdiffusion
Substrate binding
Substrate interface
Substrate Specificity
Substrates
Subsystem density matrix
Superconducting materials
Surface active agents
Surface chemistry
Surface defects
surface hopping
Surface interactions
Surface phenomena
Surface Properties
surface property
Surface reaction
Surface reactions
Surface structure
Surface-hopping
Surface-hopping dynamics
Surfaces
Suspensions (fluids)
Synchronization
Synchronization defect lines (SDL)
synthesis
Synthesis (chemical)
Tangential components
temperature
Tensors
Tertiary
Theoretical
theoretical model
Theoretical modeling
Theoretical models
Theoretical prediction
Theoretical study
Thermal effects
Thermal fluctuations
Thermal velocity
Thermodynamic efficiency
Thermodynamics
Thermodynamics theory
Thin-layer approximation
Three dimensional
time
Time correlation functions
Time evolutions
Time Factors
Time integrals
Time reversal
Time varying systems
Time-averaged frequency
Time-dependent rate coefficient
Time-dependent rate coefficients
Time-scales
Titration
TO effect
Topological constraints
Topological defects
Topology
Trajectories
Trajectory-based
transducer
Transducers
Translational dynamics
Transport properties
Tribology
Turbulence
Turbulent flow
Two dimensional
ultrastructure
Unbound state
Uniform mixtures
Vectors
Velocity
Velocity control
Velocity correlation functions
Velocity measurement
Vibrational modes
Volume fraction
Vortex flow
Vortex motion
water
Wave propagation
Wave speed
White noise
Wigner transform
Wigner transformation
Wigner transforms
Filter
Author
Title
Type
[
Year
]
Filters:
Keyword
is
Quantum transitions
[Clear All Filters]
2008
D. Kernan, M. ; Ciccotti, G. ; Kapral, R.
.
Trotter-Based Simulation Of Quantum-Classical Dynamics
.
Journal of Physical Chemistry B
2008
,
112
, 424-432.
PDF
(144.4 KB)
] 
PDF (144.4 KB) PDF (144.4 KB) PDF (144.4 KB)