| Year |
Citation |
Score |
| 2012 |
Doll JD, Plattner N, Freeman DL, Liu Y, Dupuis P. Rare-event sampling: occupation-based performance measures for parallel tempering and infinite swapping Monte Carlo methods. The Journal of Chemical Physics. 137: 204112. PMID 23205986 DOI: 10.1063/1.4765060 |
0.62 |
|
| 2012 |
Plattner N, Kunikeev S, Freeman DL, Doll JD. Numerical investigation of the cumulant expansion for fourier path integrals Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 7134: 13-22. DOI: 10.1007/978-3-642-28145-7_2 |
0.77 |
|
| 2011 |
Holden GL, Freeman DL. Monte Carlo investigation of the thermodynamic properties of (H2O)n and (H2O)nH2 (n = 2-20) clusters. The Journal of Physical Chemistry. B. 115: 4725-44. PMID 21462941 DOI: 10.1021/Jp201082P |
0.702 |
|
| 2010 |
Kunikeev SD, Freeman DL, Doll JD. Convergence characteristics of the cumulant expansion for Fourier path integrals. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 81: 066707. PMID 20866544 DOI: 10.1103/Physreve.81.066707 |
0.783 |
|
| 2009 |
Asare E, Musah AR, Curotto E, Freeman DL, Doll JD. The thermodynamic and ground state properties of the TIP4P water octamer. The Journal of Chemical Physics. 131: 184508. PMID 19916613 DOI: 10.1063/1.3259047 |
0.74 |
|
| 2009 |
Doll JD, Beck TL, Freeman DL. Classical monte carlo dynamics: A simulated annealing approach to the construction of double-ended classical trajectories International Journal of Quantum Chemistry. 36: 73-78. DOI: 10.1002/Qua.560360810 |
0.627 |
|
| 2009 |
Sharif K, Freeman DL, Doll JD. A numerical study of the asymptotic convergence characteristics of partial averaged and reweighted Fourier path integral methods International Journal of Quantum Chemistry. 109: 2916-2925. DOI: 10.1002/Qua.22241 |
0.631 |
|
| 2008 |
Curotto E, Freeman DL, Doll JD. A stereographic projection path integral study of the coupling between the orientation and the bending degrees of freedom of water. The Journal of Chemical Physics. 128: 204107. PMID 18513010 DOI: 10.1063/1.2925681 |
0.725 |
|
| 2008 |
Sabo D, Meuwly M, Freeman DL, Doll JD. A constant entropy increase model for the selection of parallel tempering ensembles. The Journal of Chemical Physics. 128: 174109. PMID 18465912 DOI: 10.1063/1.2907846 |
0.746 |
|
| 2008 |
Plattner N, Bandi T, Doll JD, Freeman DL, Meuwly M. MD simulations using distributed multipole electrostatics: Structural and spectroscopic properties of CO- and methane-containing clathrates Molecular Physics. 106: 1675-1684. DOI: 10.1080/00268970802314394 |
0.668 |
|
| 2007 |
Langley SF, Curotto E, Freeman DL, Doll JD. Rigid quantum Monte Carlo simulations of condensed molecular matter: water clusters in the n=2-->8 range. The Journal of Chemical Physics. 126: 084506. PMID 17343457 DOI: 10.1063/1.2484229 |
0.774 |
|
| 2005 |
Nigra P, Freeman DL, Doll JD. Combining smart darting with parallel tempering using Eckart space: application to Lennard-Jones clusters. The Journal of Chemical Physics. 122: 114113. PMID 15836207 DOI: 10.1063/1.1858433 |
0.808 |
|
| 2005 |
Sabo D, Freeman DL, Doll JD. Pressure dependent study of the solid-solid phase change in 38-atom Lennard-Jones cluster. The Journal of Chemical Physics. 122: 094716. PMID 15836171 DOI: 10.1063/1.1857521 |
0.721 |
|
| 2004 |
Diaconu CV, Cho AE, Doll JD, Freeman DL. Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydride. The Journal of Chemical Physics. 121: 10026-40. PMID 15549878 DOI: 10.1063/1.1798992 |
0.549 |
|
| 2004 |
Sabo D, Predescu C, Doll JD, Freeman DL. Phase changes in selected Lennard-Jones X13-nYn clusters. The Journal of Chemical Physics. 121: 856-67. PMID 15260616 DOI: 10.1063/1.1759625 |
0.753 |
|
| 2004 |
Sabo D, Doll JD, Freeman DL. Taming the rugged landscape: production, reordering, and stabilization of selected cluster inherent structures in the X13-nYn system. The Journal of Chemical Physics. 121: 847-55. PMID 15260615 DOI: 10.1063/1.1759619 |
0.731 |
|
| 2004 |
Nigra P, Freeman DL, Sabo D, Doll JD. On the encapsulation of nickel clusters by molecular nitrogen. The Journal of Chemical Physics. 121: 475-82. PMID 15260569 DOI: 10.1063/1.1757435 |
0.789 |
|
| 2003 |
Predescu C, Sabo D, Doll JD, Freeman DL. Heat capacity estimators for random series path-integral methods by finite-difference schemes Journal of Chemical Physics. 119: 12119-12128. DOI: 10.1063/1.1625366 |
0.712 |
|
| 2003 |
Predescu C, Sabo D, Doll JD, Freeman DL. Energy estimators for random series path-integral methods Journal of Chemical Physics. 119: 10475-10488. DOI: 10.1063/1.1619372 |
0.749 |
|
| 2003 |
Sabo D, Doll JD, Freeman DL. Taming the rugged landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures Journal of Chemical Physics. 118: 7321-7328. DOI: 10.1063/1.1562621 |
0.733 |
|
| 2003 |
Topper RQ, Freeman DL, Bergin D, LaMarche KR. Computational techniques and strategies for Monte Carlo thermodynamic calculations, with applications to nanoclusters Reviews in Computational Chemistry. 19: 1-41. |
0.778 |
|
| 2002 |
Cho AE, Doll JD, Freeman DL. Wavelet formulation of path integral Monte Carlo Journal of Chemical Physics. 117: 5971-5977. DOI: 10.1063/1.1504439 |
0.634 |
|
| 2002 |
Sabo D, Doll JD, Freeman DL. Stationary tempering and the complex quadrature problem Journal of Chemical Physics. 116: 3509-3520. DOI: 10.1063/1.1446431 |
0.718 |
|
| 2000 |
Neirotti JP, Freeman DL, Doll JD. Approach to ergodicity in monte carlo simulations Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 62: 7445-61. PMID 11102107 DOI: 10.1103/Physreve.62.7445 |
0.803 |
|
| 2000 |
Calvo F, Neirotti JP, Freeman DL, Doll JD. 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 Journal of Chemical Physics. 112: 10350-10357. DOI: 10.1063/1.481672 |
0.787 |
|
| 2000 |
Neirotti JP, Calvo F, Freeman DL, Doll JD. Phase changes in 38-atom Lennard-Jones clusters. I. A parallel tempering study in the canonical ensemble Journal of Chemical Physics. 112: 10340-10349. DOI: 10.1063/1.481671 |
0.798 |
|
| 2000 |
Neirotti JP, Freeman DL, Doll JD. A heat capacity estimator for Fourier path integral simulations Journal of Chemical Physics. 112: 3990-3996. DOI: 10.1063/1.480999 |
0.786 |
|
| 2000 |
Bae C, Freeman DL, Doll JD, Kresse G, Hafner J. Energetics of hydrogen chemisorbed on Cu(110): a first principles calculations study Journal of Chemical Physics. 113: 6926-6932. DOI: 10.1063/1.1311293 |
0.566 |
|
| 2000 |
Sabo D, Doll JD, Freeman DL. Self-adaptive quadrature and numerical path integration Journal of Chemical Physics. 113: 2522-2529. DOI: 10.1063/1.1305743 |
0.712 |
|
| 1999 |
Doll JD, Freeman DL. Comment on “A comparison of the efficiency of Fourier- and discrete time-path integral Monte Carlo” [J. Chem. Phys.109, 2123 (1998)] The Journal of Chemical Physics. 111: 7685-7686. DOI: 10.1063/1.480094 |
0.611 |
|
| 1999 |
Eleftheriou M, Doll JD, Curotto E, Freeman DL. Asymptotic convergence rates of Fourier path integral methods Journal of Chemical Physics. 110: 6657-6672. DOI: 10.1063/1.478573 |
0.727 |
|
| 1999 |
Faken DB, Voter AF, Freeman DL, Doll JD. Dimensional Strategies and the Minimization Problem: Barrier-Avoiding Algorithms Journal of Physical Chemistry A. 103: 9521-9526. DOI: 10.1021/Jp9920949 |
0.639 |
|
| 1998 |
Curotto E, Freeman DL, Doll JD. A j-walking algorithm for microcanonical simulations: Applications to Lennard-Jones clusters Journal of Chemical Physics. 109: 1643-1647. DOI: 10.1063/1.476738 |
0.793 |
|
| 1998 |
Chen B, Gomez MA, Doll JD, Freeman DL. Theoretical studies of the effect of hydrogen-hydrogen interactions on the structural and dynamical properties of metal/hydrogen clusters Journal of Chemical Physics. 108: 4031-4038. DOI: 10.1063/1.475802 |
0.627 |
|
| 1998 |
Kim D, Doll JD, Freeman DL. Dynamic path integral methods: A maximum entropy approach based on the combined use of real and imaginary time quantum Monte Carlo data Journal of Chemical Physics. 108: 3871-3875. DOI: 10.1063/1.475790 |
0.586 |
|
| 1998 |
Curotto E, Matro A, Freeman DL, Doll JD. A semi-empirical potential for simulations of transition metal clusters: Minima and isomers of Nin (n=2-13) and their hydrides Journal of Chemical Physics. 108: 729-742. DOI: 10.1063/1.475433 |
0.805 |
|
| 1998 |
Curotto E, Freeman DL, Chen B, Doll JD. The melting transition of Ni 7 and Ni 7 H as modeled by a semi-empirical potential Chemical Physics Letters. 295: 366-372. DOI: 10.1016/S0009-2614(98)00991-9 |
0.74 |
|
| 1997 |
Eleftheriou M, Kim D, Doll JD, Freeman DL. Information theory and the optimization of Monte Carlo simulations Chemical Physics Letters. 276: 353-360. DOI: 10.1016/S0009-2614(97)00839-7 |
0.592 |
|
| 1996 |
Freeman DL, Doll JD. Computational Studies of Clusters: Methods and Results Annual Review of Physical Chemistry. 47: 43-80. DOI: 10.1146/Annurev.Physchem.47.1.43 |
0.683 |
|
| 1996 |
Chen B, Gomez MA, Sehl M, Doll JD, Freeman DL. Theoretical studies of the structure and dynamics of metal/hydrogen systems: Diffusion and path integral Monte Carlo investigations of nickel and palladium clusters Journal of Chemical Physics. 105: 9686-9694. DOI: 10.1063/1.472798 |
0.652 |
|
| 1996 |
Matro A, Freeman DL, Topper RQ. Computational study of the structures and thermodynamic properties of ammonium chloride clusters using a parallel jump-walking approach Journal of Chemical Physics. 104: 8690-8702. DOI: 10.1063/1.471558 |
0.802 |
|
| 1994 |
Freeman DL, Doll JD. Fourier path integral Monte Carlo method for the calculation of the microcanonical density of states The Journal of Chemical Physics. 101: 848-849. DOI: 10.1063/1.468087 |
0.606 |
|
| 1994 |
Matro A, Freeman DL, Doll JD. Locating transition states using double-ended classical trajectories The Journal of Chemical Physics. 101: 10458-10463. DOI: 10.1063/1.467863 |
0.804 |
|
| 1994 |
Cho AE, Doll JD, Freeman DL. The construction of double-ended classical trajectories Chemical Physics Letters. 229: 218-224. DOI: 10.1016/0009-2614(94)01058-7 |
0.596 |
|
| 1994 |
Doll JD, Freeman DL. Decisions, decisions: Noise and its effects on integral Monte Carlo algorithms Chemical Physics Letters. 227: 436-442. DOI: 10.1016/0009-2614(94)00847-7 |
0.558 |
|
| 1993 |
Lopez GE, Freeman DL. A study of low temperature heat capacity anomalies in bimetallic alloy clusters using J-walking Monte Carlo methods The Journal of Chemical Physics. 98: 1428-1435. DOI: 10.1063/1.464307 |
0.677 |
|
| 1992 |
Doll JD, Rick SW, Freeman DL. Stationary phase Monte Carlo methods: interference effects in quantum Monte Carlo dynamics Canadian Journal of Chemistry. 70: 497-505. DOI: 10.1139/V92-071 |
0.617 |
|
| 1992 |
Strozak MA, Lopez GE, Freeman DL. Gibbs free-energy changes for the growth of argon clusters adsorbed on graphite The Journal of Chemical Physics. 97: 4445-4452. DOI: 10.1063/1.463887 |
0.819 |
|
| 1992 |
Frantz DD, Freeman DL, Doll JD. Extending J walking to quantum systems: Applications to atomic clusters The Journal of Chemical Physics. 97: 5713-5731. DOI: 10.1063/1.463756 |
0.622 |
|
| 1991 |
Rick SW, Leitner DL, Doll JD, Freeman DL, Frantz DD. The quantum mechanics of clusters: The low-temperature equilibrium and dynamical behavior of rare-gas systems The Journal of Chemical Physics. 95: 6658-6667. DOI: 10.1063/1.461536 |
0.639 |
|
| 1991 |
Xie J, Northby JA, Freeman DL. A dynamical definition of atomic clusters The Journal of Chemical Physics. 95: 3022-3023. DOI: 10.1063/1.460908 |
0.422 |
|
| 1990 |
Frantz DD, Freeman DL, Doll JD. Reducing quasi-ergodic behavior in Monte Carlo simulations by J-walking: Applications to atomic clusters The Journal of Chemical Physics. 93: 2769-2784. DOI: 10.1063/1.458863 |
0.701 |
|
| 1989 |
Xie J, Northby JA, Freeman DL, Doll JD. Theoretical studies of the energetics and structures of atomic clusters The Journal of Chemical Physics. 91: 612-619. DOI: 10.1063/1.457447 |
0.632 |
|
| 1989 |
Zhang C, Freeman DL, Doll JD. Monte Carlo studies of hydrogen fluoride clusters: Cluster size distributions in hydrogen fluoride vapor The Journal of Chemical Physics. 91: 2489-2497. DOI: 10.1063/1.457008 |
0.812 |
|
| 1989 |
Coalson RD, Freeman DL, Doll JD. Cumulant methods and short time propagators The Journal of Chemical Physics. 91: 4242-4248. DOI: 10.1063/1.456803 |
0.698 |
|
| 1989 |
Beck TL, Doll JD, Freeman DL. The quantum mechanics of cluster melting The Journal of Chemical Physics. 90: 5651-5656. DOI: 10.1063/1.456687 |
0.653 |
|
| 1989 |
Beck TL, Doll JD, Freeman DL. Locating stationary paths in functional integrals: An optimization method utilizing the stationary phase Monte Carlo sampling function The Journal of Chemical Physics. 90: 3181-3191. DOI: 10.1063/1.455868 |
0.615 |
|
| 1989 |
Northby JA, Xie J, Freeman DL, Doll JD. Binding energy of large icosahedral and cuboctahedral Lennard-Jones clusters Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 12: 69-71. DOI: 10.1007/Bf01426907 |
0.67 |
|
| 1988 |
Doll JD, Beck TL, Freeman DL. Quantum Monte Carlo dynamics: The stationary phase Monte Carlo path integral calculation of finite temperature time correlation functions The Journal of Chemical Physics. 89: 5753-5763. DOI: 10.1063/1.455551 |
0.639 |
|
| 1988 |
Doll JD, Freeman DL. A comparative analysis of stationary-phase Monte Carlo methods Journal of Physical Chemistry. 92: 3278-3280. DOI: 10.1021/J100322A041 |
0.612 |
|
| 1988 |
Doll JD, Freeman DL, Gillan MJ. Stationary phase Monte Carlo methods: An exact formulation Chemical Physics Letters. 143: 277-283. DOI: 10.1016/0009-2614(88)87380-9 |
0.622 |
|
| 1987 |
Doll JD, Coalson RD, Freeman DL. Toward a Monte Carlo theory of quantum dynamics The Journal of Chemical Physics. 87: 1641-1647. DOI: 10.1063/1.453226 |
0.729 |
|
| 1986 |
Doll JD, Freeman DL. Randomly exact methods. Science (New York, N.Y.). 234: 1356-60. PMID 17755058 DOI: 10.1126/Science.234.4782.1356 |
0.595 |
|
| 1986 |
Coalson RD, Freeman DL, Doll JD. Partial averaging approach to Fourier coefficient path integration The Journal of Chemical Physics. 85: 4567-4583. DOI: 10.1063/1.451778 |
0.719 |
|
| 1986 |
Freeman DL, Coalson RD, Doll JD. Fourier path integral methods: A model study of simple fluids Journal of Statistical Physics. 43: 931-934. DOI: 10.1007/Bf02628320 |
0.742 |
|
| 1985 |
Doll JD, Coalson RD, Freeman DL. Fourier path-integral Monte Carlo methods: Partial averaging. Physical Review Letters. 55: 1-4. PMID 10031665 DOI: 10.1103/Physrevlett.55.1 |
0.729 |
|
| 1985 |
Doll JD, Freeman DL. A comparison of energy estimators used in quantum Monte Carlo calculations The Journal of Chemical Physics. 83: 768-771. DOI: 10.1063/1.449491 |
0.633 |
|
| 1985 |
Freeman DL, Doll JD. 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 The Journal of Chemical Physics. 82: 462-471. DOI: 10.1063/1.448768 |
0.682 |
|
| 1984 |
Doll JD, Freeman DL. A Monte Carlo method for quantum Boltzmann statistical mechanics The Journal of Chemical Physics. 80: 2239-2240. DOI: 10.1063/1.446919 |
0.601 |
|
| 1984 |
Freeman DL, Doll JD. A Monte Carlo method for quantum Boltzmann statistical mechanics using Fourier representations of path integrals The Journal of Chemical Physics. 80: 5709-5718. DOI: 10.1063/1.446640 |
0.667 |
|
| 1984 |
Freeman DL, Doll JD. A Monte Carlo method for quantum Boltzmann statistical mechanics using Fourier representations of path integrals The Journal of Chemical Physics. 80: 5709-5718. |
0.57 |
|
| 1983 |
Freeman DL, Doll JD. Langevin analysis of the diffusion model for surface chemical reactions The Journal of Chemical Physics. 79: 2343-2350. DOI: 10.1063/1.446039 |
0.54 |
|
| 1983 |
Doll JD, Freeman DL. A monte-carlo/molecular dynamics study of the diffusional recombination kinetics of C(a) + O(a) → CO(g) on Pt(111) Surface Science. 134: 769-776. DOI: 10.1016/0039-6028(83)90073-0 |
0.464 |
|
| 1982 |
Freeman DL, Doll JD. The influence of diffusion on surface reaction kinetics The Journal of Chemical Physics. 78: 6002-6009. DOI: 10.1063/1.444616 |
0.539 |
|
| 1978 |
Dutta NC, Freeman DL. A numerical solution to the integral equation for atomic pair energies Molecular Physics. 36: 655-667. DOI: 10.1080/00268977800101821 |
0.332 |
|
| 1977 |
Freeman DL. Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects Physical Review B. 15: 5512-5521. DOI: 10.1103/Physrevb.15.5512 |
0.329 |
|
| 1975 |
Freeman DL. The interaction of rare gas atoms with graphite surfaces. I. Single adatom energies The Journal of Chemical Physics. 62: 941-949. DOI: 10.1063/1.430547 |
0.339 |
|
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