Simulating hamiltonian dynamics B Leimkuhler, S Reich Cambridge university press, 2004 | 1691 | 2004 |
Automatic integration of Euler-Lagrange equations with constraints CW Gear, B Leimkuhler, GK Gupta Journal of Computational and Applied Mathematics 12, 77-90, 1985 | 677 | 1985 |
The Nosé–Poincaré method for constant temperature molecular dynamics SD Bond, BJ Leimkuhler, BB Laird Journal of Computational Physics 151 (1), 114-134, 1999 | 499 | 1999 |
Molecular Dynamics B Leimkuhler, C Matthews Springer, 2015 | 477* | 2015 |
Symplectic splitting methods for rigid body molecular dynamics A Dullweber, B Leimkuhler, R McLachlan The Journal of chemical physics 107 (15), 5840-5851, 1997 | 323 | 1997 |
Symplectic numerical integrators in constrained Hamiltonian systems BJ Leimkuhler, RD Skeel Journal of Computational Physics 112 (1), 117-125, 1994 | 317 | 1994 |
Rational construction of stochastic numerical methods for molecular sampling B Leimkuhler, C Matthews Applied Mathematics Research eXpress 2013 (1), 34-56, 2013 | 292 | 2013 |
Numerical solution of differential-algebraic equations for constrained mechanical motion C Führer, BJ Leimkuhler Numerische Mathematik 59, 55-69, 1991 | 261* | 1991 |
Integration methods for molecular dynamics BJ Leimkuhler, S Reich, RD Skeel Mathematical Approaches to biomolecular structure and dynamics, 161-185, 1996 | 211 | 1996 |
Robust and efficient configurational molecular sampling via Langevin dynamics B Leimkuhler, C Matthews The Journal of chemical physics 138 (17), 2013 | 198 | 2013 |
Algorithms for constrained molecular dynamics E Barth, K Kuczera, B Leimkuhler, RD Skeel Journal of computational chemistry 16 (10), 1192-1209, 1995 | 194 | 1995 |
The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics B Leimkuhler, C Matthews, G Stoltz IMA Journal of Numerical Analysis 36 (1), 13-79, 2016 | 184 | 2016 |
A gentle stochastic thermostat for molecular dynamics B Leimkuhler, E Noorizadeh, F Theil Journal of Statistical Physics 135, 261-277, 2009 | 165 | 2009 |
Approximation methods for the consistent initialization of differential-algebraic equations B Leimkuhler, LR Petzold, CW Gear SIAM Journal on Numerical Analysis 28 (1), 205-226, 1991 | 153 | 1991 |
A stochastic algorithm for the isobaric–isothermal ensemble with Ewald summations for all long range forces M Di Pierro, R Elber, B Leimkuhler Journal of chemical theory and computation 11 (12), 5624-5637, 2015 | 148 | 2015 |
Computational Molecular Dynamics: Challenges, Methods, Ideas: Proceeding of the 2nd International Symposium on Algorithms for Macromolecular Modelling, Berlin, May 21–24, 1997 Springer Science & Business Media, 1999 | 142* | 1999 |
The adaptive Verlet method W Huang, B Leimkuhler SIAM Journal on Scientific Computing 18 (1), 239-256, 1997 | 131 | 1997 |
Symplectic integration of constrained Hamiltonian systems B Leimkuhler, S Reich Mathematics of Computation 63 (208), 589-605, 1994 | 117 | 1994 |
Comparing the efficiencies of stochastic isothermal molecular dynamics methods B Leimkuhler, E Noorizadeh, O Penrose Journal of Statistical Physics 143, 921-942, 2011 | 103 | 2011 |
New algorithms for macromolecular simulation B Leimkuhler, C Chipot, R Elber, A Laaksonen, A Mark, T Schlick, ... Springer Berlin Heidelberg, 2006 | 101* | 2006 |