J. Doll

发表

Reducing Quasi-Ergodic Behavior in Monte Carlo Simulations by J-Walking: Applications to Atomic Clusters

D. L. Freeman, D. D. Frantz, J. Doll, 1990 .

Brownian dynamics as smart Monte Carlo simulation

J. D. Doll, J. Doll, P. Rossky, 1978 .

Quantum Monte Carlo study of the thermodynamic properties of argon clusters: The homogeneous nucleation of argon in argon vapor and ‘‘magic number’’ distributions in argon vapor

D. L. Freeman, J. D. Doll, J. Doll, 1985 .

An infinite swapping approach to the rare-event sampling problem.

P. Dupuis, J. Doll, Hui Wang, 2011, The Journal of chemical physics.

Phase changes in 38-atom Lennard-Jones clusters. II. A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical ensembles

D. L. Freeman, David L. Freeman, J. D. Doll, 2000, physics/0003072.

Phase changes in 38-atom Lennard-Jones clusters. I. A parallel tempering study in the canonical ensemble

D. L. Freeman, David L. Freeman, J. D. Doll, 2000, physics/0003068.

Quantum annealing: A new method for minimizing multidimensional functions

J. Doll, A. Finnila, M. A. Gomez, 1994, chem-ph/9404003.

Generalized Langevin equation approach for atom/solid–surface scattering: Numerical techniques for Gaussian generalized Langevin dynamics

J. Doll, D. Dion, 1976 .

A Large Deviations Analysis of Certain Qualitative Properties of Parallel Tempering and Infinite Swapping Algorithms

P. Dupuis, J. Doll, P. Nyquist, 2016, 1604.05703.

Generalized Langevin equation approach for atom/solid‐surface scattering: Collinear atom/harmonic chain model

J. Doll, S. Adelman, 1974 .

Generalized Langevin equation approach for atom/solid-surface scattering: General formulation for classical scattering off harmonic solids

J. Doll, S. Adelman, 1976 .

The construction of double-ended classical trajectories

D. L. Freeman, J. D. Doll, J. Doll, 1994 .

Self-adaptive quadrature and numerical path integration

D. L. Freeman, J. Doll, D. Sabo, 2000 .

A spatial averaging approach to rare-event sampling

P. Dupuis, J. Doll, Hui Wang, 2009 .

Energetics of hydrogen chemisorbed on Cu(110): A first principles calculations study

D. L. Freeman, J. D. Doll, J. Doll, 2000 .

A bayesian approach to short-time quantum dynamics: quantum instantaneous normal modes

J. Doll, S. Corcelli, 1996 .

Nuclear magnetic resonance studies of cation transport across vesicle bilayer membranes.

J. Doll, D. Ting, P. Hagan, 1981, Biophysical journal.

Direct Calculation of Natural Orbitals by Many‐Body Perturbation Theory: Application to Helium

J. Doll, W. Reinhardt, 1969 .

Spectroscopic studies of surface and subsurface hydrogen/metal systems

J. Doll, L. Pratt, S. Rick, 1992 .

Dynamical corrections to transition state theory for multistate systems: Surface self-diffusion in the rare-event regime

Arthur F. Voter, Jimmie D. Doll, J. Doll, 1985 .

Theoretical studies of surface diffusion: Self-diffusion in the bcc (211) system

J. Doll, H. Mcdowell, 1982 .

Theoretical studies of surface diffusion: Self‐diffusion in the fcc(100) system

J. Doll, H. Mcdowell, 1983 .

Desorption from solid surfaces via generalized Slater theory

John E. Adams, J. Doll, 1981 .

Thermal desorption of argon and neon from solid xenon. II. Sticking probabilities

John E. Adams, J. Doll, 1984 .

Comparative Monte Carlo efficiency by Monte Carlo analysis.

J. Doll, B. Rubenstein, J. Gubernatis, 2010, Physical review. E, Statistical, nonlinear, and soft matter physics.

Decisions, decisions: Noise and its effects on integral Monte Carlo algorithms

D. L. Freeman, J. Doll, D. Freeman, 1994, chem-ph/9405002.

A monte-carlo/molecular dynamics study of the diffusional recombination kinetics of C (a) + O (a) → CO (g) on Pt(111)

D. L. Freeman, J. Doll, 1983 .

Vibrational states of Lennard‐Jones trimers

J. Doll, D. Leitner, R. Whitnell, 1992 .

Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydride.

J. Doll, A. E. Cho, C. Diaconu, 2004, The Journal of chemical physics.

The quantum mechanics of clusters: The low‐temperature equilibrium and dynamical behavior of rare‐gas systems

D. D. Frantz, J. Doll, S. Rick, 1991 .

Optimal series representations for numerical path integral simulations

J. Doll, C. Predescu, 2002, physics/0209073.

Numerical implementation of some reweighted path integral methods

J. Doll, C. Predescu, D. Sabo, 2003, cond-mat/0305436.

Random series and discrete path integral methods: The Lévy-Ciesielski implementation.

J. Doll, C. Predescu, 2002, Physical review. E, Statistical, nonlinear, and soft matter physics.

The construction of double-ended classical trajectories

J. Doll, A. E. Cho, D. Freeman, 1994, chem-ph/9407001.

Classical S‐Matrix for Vibrational Excitation of H2 by Collision with He in Three Dimensions

J. Doll, W. Miller, 1972 .

Quantum annealing: A new method for minimizing multidimensional functions

J. Doll, A. Finnila, M. A. Gomez, 1994, chem-ph/9404003.

Asymptotic convergence of the partial averaging technique

J. Doll, C. Predescu, D. Freeman, 2003, cond-mat/0301525.

A Simple Method for Calculating Quantum Effects on the Temperature Dependence of Bimolecular Reaction Rates: An Application to $CH_4 + H \to CH_3 + H_2$

J. Doll, D. Z. Goodson, Dustin W. Roelse, 1997, physics/9702012.

Fourier path integral Monte Carlo method for the calculation of the microcanonical density of states

J. Doll, D. Freeman, 1994, chem-ph/9403001.

An infinite swapping approach to the rare-event sampling problem.

P. Dupuis, J. Doll, Hui Wang, 2011, The Journal of chemical physics.

Complex‐valued classical trajectories for reactive tunneling in three‐dimensional collisions of H and H2

J. Doll, W. Miller, T. George, 1973 .

On performance measures for infinite swapping Monte Carlo methods.

P. Dupuis, J. Doll, 2014, The Journal of chemical physics.

A simple model for the internal mode dependence of gas/solid‐surface sticking probabilities

J. Doll, 1977 .

Anharmonic corrections in unimolecular theory: a monte carlo approach

J. Doll, 1980 .

The isotope and temperature dependence of self-diffusion for hydrogen, deuterium, and tritium on Cu(100) in the 100–1000 K range

J. Doll, A. Voter, S. Valone, 1985 .

A constant entropy increase model for the selection of parallel tempering ensembles.

J. Doll, M. Meuwly, D. Sabo, 2008, The Journal of chemical physics.

A semi-empirical potential for simulations of transition metal clusters: Minima and isomers of Nin (n=2–13) and their hydrides

J. Doll, E. Curotto, D. Freeman, 1998 .

A coverage study of the self-diffusion and chemical diffusion constants for disordered overlayers of Xe on W(110)

J. Doll, S. Valone, 1984 .

Dynamics of ion channeling at low energies: Preliminary trajectory studies

J. D. Doll, John E. Adams, J. Doll, 1980 .

Erratum: The influence of substrate motion on the self‐diffusion of hydrogen and its isotopes on the copper (100) surface [J. Chem. Phys. 85, 7480 (1986)]

J. Doll, A. Voter, S. Valone, 1987 .

The influence of substrate motion on the self‐diffusion of hydrogen and its isotopes on the copper (100) surface

J. Doll, A. Voter, S. Valone, 1986 .

Velocity dependence of angular distributions in gas/solid--surface collisions: Relationship to the interaction potential

J. Doll, J. Brady, D. Thompson, 1978 .

Semiclassical theory of atom/solid surface collisions; Solution of steele's model

J. Doll, D. Dion, 1976 .

Quantum mechanics of small Ne, Ar, Kr, and Xe clusters

Robert M. Whitnell, David M. Leitner, Jimmie D. Doll, 1991 .

Many‐Body Green's Functions for Finite, Nonuniform Systems: Applications to Closed Shell Atoms

J. Doll, W. Reinhardt, 1972 .

Finite-temperature quantum simulations of mixed rare gas clusters.

J. Doll, M. Meuwly, 2010, The Journal of chemical physics.

Monte Carlo sampling techniques and the evaluation of unimolecular rate constants

J. Doll, 1981 .

A unified theory of dissociation

J. Doll, 1980 .

Cluster dynamics: A classical trajectory study of A*n→An−1+A

J. D. Doll, J. Doll, J. Brady, 1979 .

A Simple Method for Calculating Quantum Effects on the Temperature Dependence of Bimolecular Reaction Rates: Application to H2 + H → H + H2 and CH4 + H → CH3 + H2

J. Doll, D. Z. Goodson, Dustin W. Roelse, 2000 .

Wavelet formulation of path integral Monte Carlo

J. Doll, A. E. Cho, D. Freeman, 2002 .

Stationary tempering and the complex quadrature problem

J. Doll, D. Sabo, D. Freeman, 2002 .

Dynamic Path Integral Methods: A Maximum Entropy Approach Based on the Combined use of Real and Imaginary Time Quantum Monte Carlo Data

J. Doll, D. Freeman, Dongsup Kim, 1998 .

Information theory and the optimization of Monte Carlo simulations

Dongsup Kim, Jimmie D. Doll, David L. Freeman, 1997 .

Monte Carlo methods in chemistry

J. Doll, J. Doll, D.L. Freeman, 1994, IEEE Computational Science and Engineering.

Dynamical corrections to transition state theory adsorption rates: Effect of a precursor state

Jimmie D. Doll, John E. Adams, J. Doll, 1981 .

Overcoming the Rare Event Sampling Problem in Biological Systems with Infinite Swapping.

Markus Meuwly, Nuria Plattner, J D Doll, 2013, Journal of chemical theory and computation.

Langevin analysis of the diffusion model for surface chemical reactions

J. Doll, D. Freeman, 1983 .

The influence of diffusion on surface reaction kinetics

J. Doll, D. Freeman, 1983 .

Classical‐Limit Quantization of Nonseparable Systems: Multidimensional WKB Perturbation Theory

J. Doll, W. Miller, 1972 .

Atomistic modeling of thermodynamic equilibrium and polymorphism of iron

J. Doll, M. Baskes, S. Valone, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

Randomly Exact Methods

J D Doll, D L Freeman, J. Doll, 1986, Science.

On the encapsulation of nickel clusters by molecular nitrogen.

J. Doll, D. Sabo, D. Freeman, 2004, The Journal of chemical physics.

Comment on “A comparison of the efficiency of Fourier- and discrete time-path integral Monte Carlo” [J. Chem. Phys. 109, 2123 (1998)]

J. Doll, D. Freeman, 1999 .

Partial averaging approach to Fourier coefficient path integration

J. Doll, R. Coalson, D. Freeman, 1986 .

A classical trajectory study of xenon atom–chlorine dimer collisions

J. D. Doll, J. Doll, J. Brady, 1980 .

Classical and Statistical Theories of Gas-Surface Energy Transfer

J. Doll, 1980 .

Transition state theory description of surface self-diffusion: Comparison with classical trajectory results

Arthur F. Voter, Jimmie D. Doll, J. Doll, 1984 .

Dynamical studies of mixed rare-gas clusters: Collision-induced absorption in(Ne)n−(Ar)m(n+m<~100)

J. Doll, M. Meuwly, 2002 .

The Quantum Mechanics of Clusters

J. D. Doll, J. Doll, D. Freeman, 2007 .

The quantum dynamics of hydrogen and deuterium on the Pd(111) surface: A path integral transition state theory study

J. Doll, S. Rick, D. Lynch, 1993 .

Classical Trajectory Studies of the Formation and Unimolecular Decay of Rare Gas Clusters

J. D. Doll, J. Doll, J. Brady, 1981 .

Simple classical model for the scattering of diatomic molecules from a solid surface

Jimmie D. Doll, J. Doll, 1973 .

Stationary Phase Monte Carlo Methods

J. Doll, D. L. Freemanj, 2007 .

Quantum Mechanics of Hydrogen on Nickel and Palladium Clusters

J. Doll, M. A. Gomez, B. Chen, 1999 .

COMPUTATIONAL STUDIES OF CLUSTERS:Methods and Results

J. D. Doll, J. Doll, D. Freeman, 1996 .

Locating stationary paths in functional integrals: An optimization method utilizing the stationary phase Monte Carlo sampling function

Thomas L. Beck, Jimmie D. Doll, David L. Freeman, 1989 .

Quantum Monte Carlo dynamics: The stationary phase Monte Carlo path integral calculation of finite temperature time correlation functions

J. D. Doll, J. Doll, T. Beck, 1988 .

The thermodynamic and ground state properties of the TIP4P water octamer.

J. Doll, E. Curotto, D. Freeman, 2009, The Journal of chemical physics.

The quantum dynamics of interfacial hydrogen: Path integral maximum entropy calculation of adsorbate vibrational line shapes for the H/Ni(111) system

J. Doll, J. Gubernatis, Dongsup Kim, 1997 .

A Comparison of Energy Estimators Used in Quantum Monte Carlo Calculations

J. Doll, D. Freeman, 1985 .

Semiclassical calculation of the harmonic oscillator transition probability for a collinear hard sphere collision

J. D. Doll, J. Doll, W. Eastes, 1974 .

Brownian motion and chemical dynamics on solid surfaces

J. Doll, S. Adelman, 1977 .

Heat Capacity Estimators for Random Series Path-Integral Methods by Finite-Difference Schemes

J. Doll, C. Predescu, D. Sabo, 2003, cond-mat/0307769.

Numerical Investigation of the Cumulant Expansion for Fourier Path Integrals

Jimmie D. Doll, Nuria Plattner, Sharif Kunikeev, 2010, PARA.

A numerical study of the asymptotic convergence characteristics of partial averaged and reweighted Fourier path integral methods

J. Doll, S. Kunikeev, D. Freeman, 2009 .

Equilibrium and dynamical Fourier path integral methods

J. Doll, T. Beck, D. Freeman, 2007 .

A heat capacity estimator for Fourier path integral simulations

J. Doll, J. Neirotti, D. Freeman, 2000 .

Asymptotic Convergence Rates of Fourier Path Integral Methods

J. Doll, M. Eleftheriou, E. Curotto, 1999 .

Extending J walking to quantum systems: Applications to atomic clusters

D. D. Frantz, J. Doll, D. Freeman, 1992 .

Cumulant methods and short time propagators

J. Doll, R. Coalson, D. Freeman, 1989 .

Stationary phase Monte Carlo methods: An exact formulation

Jimmie D. Doll, David L. Freeman, J. Doll, 1988 .

Toward a Monte Carlo theory of quantum dynamics

J. Doll, R. Coalson, D. Freeman, 1987 .

Recent Developments in the Theory of Many-Body Processes: Implications for the Study of Surface Dynamics

Jimmie D. Doll, David L. Freeman, A. F. Voter, 1988 .

A Monte Carlo method for quantum Boltzmann statistical mechanics using Fourier representations of path integrals

J. Doll, D. Freeman, 1984 .

Cluster dynamics: Further classical trajectory studies of A+An⇄A*n+1

J. Doll, J. Brady, D. Thompson, 1980 .

Using multistate dynamical corrections to compute classically exact diffusion constants at arbitrary temperature

J. Doll, A. Voter, J. Cohen, 1989 .

Classical monte carlo dynamics: A simulated annealing approach to the construction of double-ended classical trajectories

J. Doll, T. Beck, D. Freeman, 2009 .

Semiclassical theory of atom‐solid‐surface collisions: Application to He–LiF diffraction

J. Doll, 1974 .

A Monte Carlo method for quantum Boltzmann statistical mechanics

J. Doll, D. Freeman, 1984 .

Fourier path integral methods: A model study of simple fluids

J. Doll, R. Coalson, D. Freeman, 1986 .

Monte Carlo Fourier path integral methods in chemical dynamics

J. Doll, 1984 .

Short Review of Recent Developments for Path Integral Techniques

J. Doll, C. Predescu, 2003 .

Energy estimators for random series path-integral methods

J. Doll, C. Predescu, D. Sabo, 2003, cond-mat/0305629.

Semiclassical theory of atom-solid surface collisions: Elastic scattering

J. D. Doll, J. Doll, 1974 .

A variational Monte Carlo study of argon, neon, and helium clusters

J. Doll, S. Rick, D. Lynch, 1991 .

Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and Biomolecules.

J. D. Doll, J. Doll, M. Meuwly, 2014, Journal of chemical theory and computation.

Dynamical aspects of precursor state kinetics

Jimmie D. Doll, John E. Adams, J. Doll, 1981 .

Rigid quantum Monte Carlo simulations of condensed molecular matter: water clusters in the n=2-->8 range.

J. Doll, E. Curotto, D. Freeman, 2007, The Journal of chemical physics.

Theoretical studies of the structure and dynamics of metal/hydrogen systems: Diffusion and path integral Monte Carlo investigations of nickel and palladium clusters

J. Doll, M. A. Gomez, B. Chen, 1996 .

The quantum mechanics of cluster melting

J. Doll, T. Beck, D. Freeman, 1989 .

Binding energy of large icosahedral and cuboctahedral Lennard-Jones clusters

J. Doll, J. Northby, D. Freeman, 1989 .

Monte Carlo studies of hydrogen fluoride clusters: cluster size distributions in hydrogen fluoride vapor

J. Doll, D. Freeman, Chang-wen Zhang, 1989 .

Recent Developments in the Theory of Surface Diffusion

J. Doll, A. Voter, and J D Doll, 1987 .

Theoretical studies of the energetics and structures of atomic clusters

J. Doll, J. Northby, D. Freeman, 1989 .

Generalized Langevin equation approach for atom/solid-surface scattering: Inelastic studies

Jimmie D. Doll, J. D. Doll, J. Doll, 1975 .

Spatial averaging for small molecule diffusion in condensed phase environments.

J. Doll, M. Meuwly, Nuria Plattner, 2010, The Journal of chemical physics.

A MODERN PERSPECTIVE ON TRANSITION STATE THEORY

J. Doll, 2005 .

Fourier path-integral Monte Carlo methods: Partial averaging.

Doll, J. Doll, R. Coalson, 1985, Physical review letters.

Dynamic Path Integral Methods: A Maximum Entropy Approach Based on the Combined use of Real and Imaginary Time Quantum Monte Carlo Data

J. Doll, D. Freeman, Dongsup Kim, 1998 .

Rigid quantum Monte Carlo simulations of condensed molecular matter: water clusters in the n=2-->8 range.

J. Doll, E. Curotto, Stephen F Langley, 2007, The Journal of chemical physics.

Combining smart darting with parallel tempering using Eckart space: application to Lennard-Jones clusters.

J. Doll, D. Freeman, P. Nigra, 2005, The Journal of chemical physics.

Vibrational states of the hydrogen isotopes on Pd(111)

J. Doll, S. Rick, 1994, chem-ph/9403008.

On the Infinite Swapping Limit for Parallel Tempering

Paul Dupuis, Yufei Liu, Jimmie D. Doll, 2011, Multiscale Model. Simul..

A J-WALKING ALGORITHM FOR MICROCANONICAL SIMULATIONS : APPLICATIONS TO LENNARD-JONES CLUSTERS

Jimmie D. Doll, David L. Freeman, J. Doll, 1998 .

Taming the rugged landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures

J. Doll, D. Freeman, Dubravko Sabo, 2003, cond-mat/0302111.

Generalized Langevin equation approach for atom-solid surface scattering: Techniques for construction of time domain kernels

J. Doll, D. Dion, 1977 .

Equilibrium and Dynamical Path Integral Methods

J. Doll, M. Eleftheriou, S. Corcelli, 1999 .

Approach to ergodicity in monte carlo simulations

Doll, J. Doll, Neirotti, 2000, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

AND UNIMOLECULAR DECAY OF RARE GAS CLUSTERS

J. D. Doll, J. Doll, J. Brady, 1981 .

Potentials of mean force for adatoms on surfaces

J. Doll, S. Valone, H. Mcdowell, 1982 .

Phase changes in selected Lennard-Jones X13-nYn clusters.

J. Doll, C. Predescu, D. Freeman, 2004, The Journal of chemical physics.

Semiclassical Monte Carlo methods

J. Doll, L. E. Myers, 1979 .

Theoretical studies of surface diffusion: Self‐diffusion in the fcc (111) system

J. Doll, H. Mcdowell, 1982 .

Theoretical studies of the effect of hydrogen–hydrogen interactions on the structural and dynamical properties of metal/hydrogen clusters

J. Doll, M. A. Gomez, B. Chen, 1998 .

A Monte Carlo method for quantum Boltzmann statistical mechanics using Fourier representations of path integrals

J. Doll, D. Freeman, 1984 .

A stereographic projection path integral study of the coupling between the orientation and the bending degrees of freedom of water.

J. Doll, E. Curotto, D. Freeman, 2008, The Journal of chemical physics.

Pressure dependent study of the solid-solid phase change in 38-atom Lennard-Jones cluster.

J. Doll, D. Freeman, Dubravko Sabo, 2005, The Journal of chemical physics.