| Year |
Citation |
Score |
| 2019 |
Martinsson A, Lu J, Leimkuhler B, Vanden-Eijnden E. The simulated tempering method in the infinite switch limit with adaptive weight learning Journal of Statistical Mechanics: Theory and Experiment. 2019: 013207. DOI: 10.1088/1742-5468/Aaf323 |
0.308 |
|
| 2019 |
Bethune I, Banisch R, Breitmoser E, Collis AB, Gibb G, Gobbo G, Matthews C, Ackland GJ, Leimkuhler BJ. MIST: A simple and efficient molecular dynamics abstraction library for integrator development Computer Physics Communications. 236: 224-236. DOI: 10.1016/j.cpc.2018.10.006 |
0.324 |
|
| 2018 |
Fass J, Sivak DA, Crooks GE, Beauchamp KA, Leimkuhler B, Chodera JD. Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems. Entropy (Basel, Switzerland). 20. PMID 30393452 DOI: 10.3390/E20050318 |
0.313 |
|
| 2018 |
Shang X, Kröger M, Leimkuhler B. Assessing numerical methods for molecular and particle simulation. Soft Matter. 13: 8565-8578. PMID 29099134 DOI: 10.1039/C7SM01526G |
0.422 |
|
| 2017 |
Leimkuhler B, Matthews C, Weare J. Ensemble preconditioning for Markov chain Monte Carlo simulation Statistics and Computing. 28: 277-290. DOI: 10.1007/S11222-017-9730-1 |
0.346 |
|
| 2016 |
Leimkuhler B, Matthews C. Efficient molecular dynamics using geodesic integration and solvent-solute splitting. Proceedings. Mathematical, Physical, and Engineering Sciences / the Royal Society. 472: 20160138. PMID 27279779 DOI: 10.1098/rspa.2016.0138 |
0.367 |
|
| 2016 |
Leimkuhler B, Shang X. Adaptive thermostats for noisy gradient systems Siam Journal On Scientific Computing. 38: A712-A736. DOI: 10.1137/15M102318X |
0.43 |
|
| 2016 |
Leimkuhler B, Shang X. Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics Journal of Computational Physics. 324: 174-193. DOI: 10.1016/j.jcp.2016.07.034 |
0.416 |
|
| 2015 |
Leimkuhler B, Shang X. On the numerical treatment of dissipative particle dynamics and related systems Journal of Computational Physics. 280: 72-95. DOI: 10.1016/j.jcp.2014.09.008 |
0.442 |
|
| 2014 |
Leimkuhler B, Matthews C, Tretyakov MV. On the long-time integration of stochastic gradient systems Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 470. DOI: 10.1098/rspa.2014.0120 |
0.415 |
|
| 2014 |
Leimkuhler B, Matthews C, Stoltz G. The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics Ima Journal of Numerical Analysis. 36: 13-79. DOI: 10.1093/imanum/dru056 |
0.399 |
|
| 2013 |
Leimkuhler B, Matthews C. Robust and efficient configurational molecular sampling via Langevin dynamics. The Journal of Chemical Physics. 138: 174102. PMID 23656109 DOI: 10.1063/1.4802990 |
0.345 |
|
| 2013 |
Leimkuhler B, Matthews C. Rational construction of stochastic numerical methods for molecular sampling Applied Mathematics Research Express. 2013: 34-56. DOI: 10.1093/amrx/abs010 |
0.413 |
|
| 2011 |
Jones A, Leimkuhler B. Adaptive stochastic methods for sampling driven molecular systems. The Journal of Chemical Physics. 135: 084125. PMID 21895177 DOI: 10.1063/1.3626941 |
0.337 |
|
| 2011 |
Bajars J, Frank J, Leimkuhler B. Stochastic-dynamical thermostats for constraints and stiff restraints European Physical Journal: Special Topics. 200: 131-152. DOI: 10.1140/epjst/e2011-01522-0 |
0.432 |
|
| 2011 |
Leimkuhler B, Noorizadeh E, Penrose O. Comparing the Efficiencies of Stochastic Isothermal Molecular Dynamics Methods Journal of Statistical Physics. 143: 921-942. DOI: 10.1007/S10955-011-0210-2 |
0.379 |
|
| 2010 |
Dubinkina S, Frank J, Leimkuhler B. Simplified modelling of a thermal bath, with application to a fluid vortex system Multiscale Modeling and Simulation. 8: 1882-1901. DOI: 10.1137/100795152 |
0.38 |
|
| 2009 |
Leimkuhler B, Noorizadeh E, Theil F. A gentle stochastic thermostat for molecular dynamics Journal of Statistical Physics. 135: 261-277. DOI: 10.1007/s10955-009-9734-0 |
0.314 |
|
| 2007 |
Bond SD, Leimkuhler BJ. Stabilized integration of Hamiltonian systems with hard-sphere inequality constraints Siam Journal On Scientific Computing. 30: 134-147. DOI: 10.1137/06066552X |
0.657 |
|
| 2007 |
Jia Z, Leimkuhler B. Molecular simulation in the canonical ensemble and beyond Mathematical Modelling and Numerical Analysis. 41: 333-350. DOI: 10.1051/m2an:2007019 |
0.371 |
|
| 2007 |
Bond SD, Leimkuhler BJ. Molecular dynamics and the accuracy of numerically computed averages Acta Numerica. 16: 1-65. DOI: 10.1017/S0962492906280012 |
0.633 |
|
| 2006 |
Jia Z, Leimkuhler B. Geometric integrators for multiple time-scale simulation Journal of Physics a: Mathematical and General. 39: 5379-5403. DOI: 10.1088/0305-4470/39/19/S04 |
0.485 |
|
| 2006 |
Barth E, Leimkuhler B, Sweet C. Approach to Thermal Equilibrium in Biomolecular Simulation Lecture Notes in Computational Science and Engineering. 49: 125-140. |
0.369 |
|
| 2005 |
Jia Z, Leimkuhler BJ. A projective thermostatting dynamics technique Multiscale Modeling and Simulation. 4: 563-583. DOI: 10.1137/040603863 |
0.359 |
|
| 2003 |
Laird BB, Leimkuhler BJ. Generalized dynamical thermostating technique. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 68: 016704. PMID 12935284 DOI: 10.1103/Physreve.68.016704 |
0.419 |
|
| 2003 |
Barth EJ, Laird BB, Leimkuhler BJ. Generating generalized distributions from dynamical simulation Journal of Chemical Physics. 118: 5759-5768. DOI: 10.1063/1.1557413 |
0.314 |
|
| 2003 |
Jia Z, Leimkuhler B. A parallel multiple time-scale reversible integrator for dynamics simulation Future Generation Computer Systems. 19: 415-424. DOI: 10.1016/S0167-739X(02)00168-1 |
0.391 |
|
| 2003 |
Bond SD, Laird BB, Leimkuhler BJ. On the approximation of Feynman-Kac path integrals Journal of Computational Physics. 185: 472-483. DOI: 10.1016/S0021-9991(02)00066-9 |
0.641 |
|
| 2002 |
Leimkuhler B. An efficient multiple time-scale reversible integrator for the gravitational N-body problem Applied Numerical Mathematics. 43: 175-190. DOI: 10.1016/S0168-9274(02)00124-1 |
0.37 |
|
| 2002 |
Leimkuhler B. A separated form of Nosé dynamics for constant temperature and pressure simulation Computer Physics Communications. 148: 206-213. DOI: 10.1016/S0010-4655(02)00554-4 |
0.358 |
|
| 2001 |
Kværnø A, Leimkuhler B. A time-reversible, regularized, switching integrator for the N-body problem Siam Journal On Scientific Computing. 22: 1016-1035. DOI: 10.1137/S1064827599355566 |
0.444 |
|
| 2001 |
Holder T, Leimkuhler B, Reich S. Explicit variable step-size and time-reversible integration Applied Numerical Mathematics. 39: 367-377. DOI: 10.1016/S0168-9274(01)00089-7 |
0.399 |
|
| 2001 |
Leimkuhler BJ. An improved dynamical formulation for constant temperature and pressure dynamics, with application to particle fluid models Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2074. DOI: 10.1007/3-540-45718-6_119 |
0.31 |
|
| 2001 |
Leimkuhler B, Reich S. A Reversible Averaging Integrator for Multiple Time-Scale Dynamics Journal of Computational Physics. 171: 95-114. DOI: 10.1006/jcph.2001.6774 |
0.383 |
|
| 2000 |
Houndonougbo YA, Laird BB, Leimkuhler BJ. A molecular dynamics algorithm for mixed hard-core/continuous potentials Molecular Physics. 98: 309-316. DOI: 10.1080/00268970009483294 |
0.43 |
|
| 1999 |
Bond SD, Leimkuhler BJ, Laird BB. The Nosé-Poincaré Method for Constant Temperature Molecular Dynamics Journal of Computational Physics. 151: 114-134. DOI: 10.1006/Jcph.1998.6171 |
0.664 |
|
| 1999 |
Leimkuhler B. Reversible adaptive regularization methods for atomic N-body problems in applied fields Applied Numerical Mathematics. 29: 31-43. |
0.302 |
|
| 1999 |
Leimkuhler B. Reversible adaptive regularization: Perturbed Kepler motion and classical atomic trajectories Philosophical Transactions of the Royal Society a: Mathematical, Physical and Engineering Sciences. 357: 1101-1133. |
0.361 |
|
| 1999 |
Barth E, Leimkuhler B, Reich S. Time-reversible variable-stepsize integrator for constrained dynamics Siam Journal On Scientific Computing. 21: 1027-1044. |
0.446 |
|
| 1998 |
Bond SD, Leimkuhler BJ. Time-transformations for reversible variable stepsize integration Numerical Algorithms. 19: 55-71. |
0.617 |
|
| 1998 |
Leimkuhler B. Timestep acceleration of waveform relaxation Siam Journal On Numerical Analysis. 35: 31-50. |
0.359 |
|
| 1997 |
Kol A, Laird BB, Leimkuhler BJ. A symplectic method for rigid-body molecular simulation Journal of Chemical Physics. 107: 2580-2588. DOI: 10.1063/1.474596 |
0.438 |
|
| 1997 |
Leimkuhler BJ, Van Vleck ES. Orthosymplectic integration of linear Hamiltonian systems Numerische Mathematik. 77: 269-282. |
0.374 |
|
| 1997 |
Dullweber A, Leimkuhler B, McLachlan R. Symplectic splitting methods for rigid body molecular dynamics Journal of Chemical Physics. 107: 5840-5851. |
0.447 |
|
| 1997 |
Huang W, Leimkuhler B. The adaptive Verlet method Siam Journal On Scientific Computing. 18: 239-256. |
0.43 |
|
| 1995 |
Barth E, Kuczera K, Leimkuhler B, Skeel RD. Algorithms for constrained molecular dynamics Journal of Computational Chemistry. 16: 1192-1209. DOI: 10.1002/Jcc.540161003 |
0.373 |
|
| 1994 |
Leimkuhler BJ. Symplectic numerical integrators in constrained Hamiltonian systems Journal of Computational Physics. 112: 117-125. DOI: 10.1006/Jcph.1994.1085 |
0.47 |
|
| 1993 |
Leimkuhler B. Relaxation techniques in multibody dynamics Transactions of the Canadian Society For Mechanical Engineering. 17: 459-471. |
0.387 |
|
| 1991 |
Leimkuhler B, Miekkala U, Nevanlinna O. Waveform relaxation for linear RC-circuits Impact of Computing in Science and Engineering. 3: 123-145. DOI: 10.1016/0899-8248(91)90012-J |
0.304 |
|
| 1985 |
Gear CW, Leimkuhler B, Gupta GK. Automatic integration of Euler-Lagrange equations with constraints Journal of Computational and Applied Mathematics. 12: 77-90. DOI: 10.1016/0377-0427(85)90008-1 |
0.324 |
|
| Low-probability matches (unlikely to be authored by this person) |
| 2011 |
Mazzi G, Leimkuhler BJ. Dimensional reductions for the computation of time-dependent quantum expectations Siam Journal On Scientific Computing. 33: 2024-2038. DOI: 10.1137/100788148 |
0.298 |
|
| 2017 |
Myerscough KW, Frank J, Leimkuhler B. Observation-based correction of dynamical models using thermostats. Proceedings. Mathematical, Physical, and Engineering Sciences. 473: 20160730. PMID 28265197 DOI: 10.1098/rspa.2016.0730 |
0.295 |
|
| 2017 |
Sachs M, Leimkuhler B, Danos V. Langevin Dynamics with Variable Coefficients and Nonconservative Forces: From Stationary States to Numerical Methods Entropy. 19: 647. DOI: 10.3390/e19120647 |
0.289 |
|
| 2013 |
Leimkuhler B, Margul DT, Tuckerman ME. Stochastic, resonance-free multiple time-step algorithm for molecular dynamics with very large time steps Molecular Physics. 111: 3579-3594. DOI: 10.1080/00268976.2013.844369 |
0.27 |
|
| 1997 |
Frank J, Huang W, Leimkuhler B. Geometric integrators for classical spin systems Journal of Computational Physics. 133: 160-172. DOI: 10.1006/Jcph.1997.5672 |
0.265 |
|
| 2004 |
Leimkuhler BJ, Sweet CR. The canonical ensemble via symplectic integrators using Nosé and Nosé-Poincaré chains Journal of Chemical Physics. 121: 108-116. DOI: 10.1063/1.1740753 |
0.262 |
|
| 2010 |
Leimkuhler B. Generalized Bulgac-Kusnezov methods for sampling of the Gibbs-Boltzmann measure Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 81. DOI: 10.1103/PhysRevE.81.026703 |
0.26 |
|
| 2015 |
Mones L, Jones A, Götz AW, Laino T, Walker RC, Leimkuhler B, Csányi G, Bernstein N. The adaptive buffered force QM/MM method in the CP2K and AMBER software packages. Journal of Computational Chemistry. 36: 633-48. PMID 25649827 DOI: 10.1002/jcc.23839 |
0.258 |
|
| 2008 |
Leimkuhler B, Legoll F, Noorizadeh E. A temperature control technique for nonequilibrium molecular simulation. The Journal of Chemical Physics. 128: 074105. PMID 18298138 DOI: 10.1063/1.2829869 |
0.257 |
|
| 2013 |
Bajars J, Frank JE, Leimkuhler BJ. Weakly coupled heat bath models for Gibbs-like invariant states in nonlinear wave equations Nonlinearity. 26: 1945-1973. DOI: 10.1088/0951-7715/26/7/1945 |
0.25 |
|
| 2004 |
Arponen T, Leimkuhler B. An efficient geometric integrator for thermostatted anti-/ferromagnetic models Bit Numerical Mathematics. 44: 403-424. DOI: 10.1023/B:BITN.0000046812.08252.34 |
0.241 |
|
| 2005 |
Leimkuhler BJ, Sweet CR. A hamiltonian formulation for recursive multiple thermostats in a common timescale Siam Journal On Applied Dynamical Systems. 4: 187-216. DOI: 10.1137/040606090 |
0.241 |
|
| 2015 |
Gobbo G, Leimkuhler BJ. Extended Hamiltonian approach to continuous tempering Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 91. DOI: 10.1103/PhysRevE.91.061301 |
0.236 |
|
| 1991 |
Leimkuhler B, Petzold LR, Gear CW. Approximation methods for the consistent intialization of differential--algebraic equations Siam Journal On Numerical Analysis. 28: 205-226. |
0.233 |
|
| 1999 |
Cirilli S, Hairer E, Leimkuhler B. Asymptotic error analysis of the adaptive verlet method Bit Numerical Mathematics. 39: 25-33. |
0.233 |
|
| 2006 |
Gill SPA, Jia Z, Leimkuhler B, Cocks ACF. Rapid thermal equilibration in coarse-grained molecular dynamics Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/PhysRevB.73.184304 |
0.232 |
|
| 2015 |
Shang X, Zhu Z, Leimkuhler B, Storkey AJ. Covariance-controlled adaptive Langevin thermostat for large-scale Bayesian sampling Advances in Neural Information Processing Systems. 2015: 37-45. |
0.23 |
|
| 1993 |
Leimkuhler B, Ruehli A. Rapid convergence of waveform relaxation Applied Numerical Mathematics. 11: 211-224. DOI: 10.1016/0168-9274(93)90049-W |
0.227 |
|
| 2020 |
Leimkuhler B, Sachs M, Stoltz G. Hypocoercivity Properties of Adaptive Langevin Dynamics Siam Journal On Applied Mathematics. 80: 1197-1222. DOI: 10.1137/19M1291649 |
0.226 |
|
| 1991 |
Führer C, Leimkuhler BJ. Numerical solution of differential-algebraic equations for constrained mechanical motion Numerische Mathematik. 59: 55-69. DOI: 10.1007/BF01385770 |
0.219 |
|
| 1994 |
Leimkuhler B, Reich S. Symplectic integration of constrained hamiltonian systems Mathematics of Computation. 63: 589-605. DOI: 10.1090/S0025-5718-1994-1250772-7 |
0.208 |
|
| 2015 |
Di Pierro M, Elber R, Leimkuhler B. A Stochastic Algorithm for the Isobaric-Isothermal Ensemble with Ewald Summations for All Long Range Forces. Journal of Chemical Theory and Computation. PMID 26616351 DOI: 10.1021/Acs.Jctc.5B00648 |
0.203 |
|
| 1996 |
Leimkuhler B, Patrick GW. A Symplectic Integrator for Riemannian Manifolds Journal of Nonlinear Science. 6: 367-384. |
0.2 |
|
| 2015 |
Frank J, Leimkuhler B, Myerscough KW. Direct control of the small-scale energy balance in two-dimensional fluid dynamics Journal of Fluid Mechanics. 782: 240-259. DOI: 10.1017/jfm.2015.526 |
0.199 |
|
| 2015 |
Bajars J, Chris Eilbeck J, Leimkuhler B. Numerical simulations of nonlinear modes in mica: Past, present and future Springer Series in Materials Science. 221: 35-67. DOI: 10.1007/978-3-319-21045-2_2 |
0.184 |
|
| 2001 |
Budd CJ, Leimkuhler B, Piggott MD. Scaling invariance and adaptivity Applied Numerical Mathematics. 39: 261-288. DOI: 10.1016/S0168-9274(00)00036-2 |
0.184 |
|
| 1991 |
Campbell SL, Leimkuhler B. Differentiation of constraints in differential-algebraic equations* Mechanics of Structures and Machines. 19: 19-39. DOI: 10.1080/08905459108905136 |
0.166 |
|
| 2015 |
Bajars J, Eilbeck JC, Leimkuhler B. Nonlinear propagating localized modes in a 2D hexagonal crystal lattice Physica D: Nonlinear Phenomena. 301: 8-20. DOI: 10.1016/j.physd.2015.02.007 |
0.166 |
|
| 2015 |
Leimkuhler B. Comment on “An introduction to the problem of bridging quantum and classical dynamics” by S. Bonella and G. Ciccotti European Physical Journal: Special Topics. 224: 2507-2508. DOI: 10.1140/epjst/e2015-02534-4 |
0.117 |
|
| 1993 |
Leimkuhler B. Estimating Waveform Relaxation Convergence Siam Journal On Scientific Computing. 14: 872-889. DOI: 10.1137/0914054 |
0.111 |
|
| 2006 |
Leimkuhler B, Chipot C, Elber R, Laaksonen A, Mark A, Schlick T, Schütte C, Skeel R. New Algorithms for Macromolecular Simulation Lecture Notes in Computational Science and Engineering. 49. |
0.093 |
|
| 2009 |
Leimkuhler B, Reich S. A Metropolis adjusted Nosé-Hoover thermostat Esaim: Mathematical Modelling and Numerical Analysis. 43: 743-755. DOI: 10.1051/M2AN/2009023 |
0.08 |
|
| 2015 |
Leimkuhler B. Comments on “Reactive flows and unproductive cycles for random walks on complex networks” by R. Banisch, N. Djurdjevac-Conrad and C. Schütte European Physical Journal: Special Topics. 224: 2519-2520. DOI: 10.1140/epjst/e2015-02538-0 |
0.071 |
|
| 2015 |
Leimkuhler B. Comment on “Pseudo generators for under-resolved molecular dynamics” by A. Bittracher, C. Hartmann, O. Junge and P. Koltai European Physical Journal: Special Topics. 224: 2525-2526. DOI: 10.1140/epjst/e2015-02540-6 |
0.071 |
|
| 1978 |
Leimkuhler B, Ziegler DJ. Effects of diagnostic labels and subject dogmatism upon the perception of persons Perceptual and Motor Skills. 47: 583-588. PMID 724394 |
0.038 |
|
| 2019 |
Trstanova Z, Martinsson A, Matthews C, Jimenez S, Leimkuhler B, Van Delft T, Wilkinson M. Transferability of Operational Status Classification Models Among Different Wind Turbine Types Journal of Physics: Conference Series. 1222: 012041. DOI: 10.1088/1742-6596/1222/1/012041 |
0.031 |
|
| 2006 |
Leimkuhler B, Chipot C, Elber R, Laaksonen A, Mark A, Schlick T, Schütte C, Skeel R. Preface Lecture Notes in Computational Science and Engineering. 49: V-VII. |
0.024 |
|
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