| Fixed‐node quantum Monte Carlo for moleculesa) b) PJ Reynolds, DM Ceperley, BJ Alder, WA Lester Jr The Journal of Chemical Physics 77 (11), 5593-5603, 1982 | 1367 | 1982 |
| Monte Carlo Methods In Ab Initio Quantum Chemistry BL Hammond, WA Lester Jr, PJ Reynolds | 1270 | 1994 |
| Quantum Monte Carlo and related approaches BM Austin, DY Zubarev, WA Lester Jr Chemical reviews 112 (1), 263-288, 2012 | 337 | 2012 |
| Valence quantum Monte Carlo with ab initio effective core potentials BL Hammond, PJ Reynolds, WA Lester Jr The Journal of chemical physics 87 (2), 1130-1136, 1987 | 204 | 1987 |
| Trajectory studies of O+H2 reactions on fitted ab initio surfaces. II. Singlet case R Schinke, WA Lester Jr The Journal of Chemical Physics 72 (6), 3754-3766, 1980 | 201 | 1980 |
| Calculation of cross sections for rotational excitation of diatomic molecules by heavy particle impact: Solution of the close-coupled equations WA Lester Jr Methods In Computational Physics, edited by Berni Alder (Academic, New York …, 2012 | 170 | 2012 |
| Extended basis first‐order CI study of the 1A′, 3A″, 1A″, and B̃ 1A′ potential energy surfaces of the O(3P,1D)+H2(1Σg+) reaction RE Howard, AD McLean, WA Lester Jr The Journal of Chemical Physics 71 (6), 2412-2420, 1979 | 151 | 1979 |
| Monte Carlo algorithms for expectation values of coordinate operators RN Barnett, PJ Reynolds, WA Lester Jr Journal of computational physics 96 (2), 258-276, 1991 | 149 | 1991 |
| Quantum Monte Carlo for the electronic structure of atoms and molecules WA Lester Jr, BL Hammond Annual Review of Physical Chemistry 41 (1), 283-311, 1990 | 139 | 1990 |
| Geometric, energetic, and bonding properties of neutral and charged copper-doped silicon clusters C Xiao, F Hagelberg, WA Lester Jr Physical Review B 66 (7), 075425, 2002 | 138 | 2002 |
| Electronic structure of vinoxy radical CH2CHO M Dupuis, JJ Wendoloski, WA Lester Jr The Journal of Chemical Physics 76 (1), 488-492, 1982 | 129 | 1982 |
| Nonadiabatic effects in the collision of F(2P) with H2(1Σg+). III. Scattering theory and coupled‐channel computations F Rebentrost, WA Lester Jr The Journal of Chemical Physics 67 (7), 3367-3375, 1977 | 128 | 1977 |
| Gaussian Correlation Functions: Two‐Electron Systems WA Lester Jr, M Krauss The Journal of Chemical Physics 41 (5), 1407-1413, 1964 | 120 | 1964 |
| The calculation of excited states with quantum Monte Carlo. II. Vibrational excited states B Bernu, DM Ceperley, WA Lester Jr The Journal of chemical physics 93 (1), 552-561, 1990 | 117 | 1990 |
| Formaldehyde: Ab initio MCSCF+CI transition state for H2CO → CO+H2 on the S surface M Dupuis, WA Lester Jr, BH Lengsfield III, B Liu The Journal of chemical physics 79 (12), 6167-6173, 1983 | 117 | 1983 |
| Nonadiabatic effects in the collision of F (2P) with H2 (1Σ+ g). II. Born–Oppenheimer and angular momentum coupling in adiabatic and diabatic representations F Rebentrost, WA Lester The Journal of Chemical Physics 64 (9), 3879-3884, 1976 | 115 | 1976 |
| Comparison of numerical methods for solving the second-order differential equations of molecular scattering theory LD Thomas, MH Alexander, BR Johnson, WA Lester Jr, JC Light, ... Journal of Computational Physics 41 (2), 407-426, 1981 | 112 | 1981 |
| Proton–H2 scattering on an ab initio CI potential energy surface. I. Vibrational excitation at 10 eV R Schinke, M Dupuis, WA Lester Jr The Journal of Chemical Physics 72 (7), 3909-3915, 1980 | 107 | 1980 |
| Theoretical study of inelastic scattering of H2 by Li+ on SCF and CI potential energy surfaces J Schaefer, WA Lester Jr The Journal of Chemical Physics 62 (5), 1913-1924, 1975 | 107 | 1975 |
| Cagelike Si 12 clusters with endohedral Cu, Mo, and W metal atom impurities F Hagelberg, C Xiao, WA Lester Jr Physical Review B 67 (3), 035426, 2003 | 105 | 2003 |
