Fixed‐node quantum Monte Carlo for molecules^{a) b)}PJ Reynolds, DM Ceperley, BJ Alder, WA Lester Jr The Journal of Chemical Physics 77 (11), 5593-5603, 1982 | 1205 | 1982 |

Monte Carlo methods in ab initio quantum chemistry BL Hammond, WA Lester, PJ Reynolds World Scientific, 1994 | 1120 | 1994 |

Quantum Monte Carlo and related approaches BM Austin, DY Zubarev, WA Lester Jr Chemical reviews 112 (1), 263-288, 2012 | 200 | 2012 |

Trajectory studies of O+H_{2} reactions on fitted *a**b* *i**n**i**t**i**o* surfaces. II. Singlet caseR Schinke, WA Lester Jr The Journal of Chemical Physics 72 (6), 3754-3766, 1980 | 198 | 1980 |

Valence quantum Monte Carlo with *a**b* *i**n**i**t**i**o* effective core potentialsBL Hammond, PJ Reynolds, WA Lester Jr The Journal of chemical physics 87 (2), 1130-1136, 1987 | 186 | 1987 |

Mass spectrometry AL Burlingame, TA Baillie, DH Russell Analytical chemistry 64 (12), 467-502, 1992 | 173* | 1992 |

Calculation of cross sections for rotational excitation of diatomic molecules by heavy particle impact: Solution of the close-coupled equations WA Lester Jr Methods of computational physics 10, 211-243, 2012 | 164 | 2012 |

Extended basis first‐order CI study of the ^{1}*A*′, ^{3}*A*″, ^{1}*A*″, and B̃ ^{1}*A*′ potential energy surfaces of the O(^{3}*P*,^{1}*D*)+H_{2}(^{1}Σ_{g}^{+}) reactionRE Howard, AD McLean, WA Lester Jr The Journal of Chemical Physics 71 (6), 2412-2420, 1979 | 152 | 1979 |

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 | 139 | 2002 |

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 | 130 | 1991 |

Nonadiabatic effects in the collision of F(^{2}*P*) with H_{2}(^{1}Σ_{g}^{+}). III. Scattering theory and coupled‐channel computationsF Rebentrost, WA Lester Jr The Journal of Chemical Physics 67 (7), 3367-3375, 1977 | 126 | 1977 |

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 | 122 | 1990 |

Electronic structure of vinoxy radical CH_{2}CHOM Dupuis, JJ Wendoloski, WA Lester Jr The Journal of Chemical Physics 76 (1), 488-492, 1982 | 120 | 1982 |

Gaussian Correlation Functions: Two‐Electron Systems WA Lester Jr, M Krauss The Journal of Chemical Physics 41 (5), 1407-1413, 1964 | 113 | 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 | 111 | 1990 |

Trajectory study of O+H_{2} reactions on fitted *a**b* *i**n**i**t**i**o* surfaces I: Triplet caseR Schinke, WA Lester Jr The Journal of Chemical Physics 70 (11), 4893-4902, 1979 | 111 | 1979 |

Nonadiabatic effects in the collision of F(^{2}*P*) with H_{2}(^{1}Σ^{+}_{g}). II. Born–Oppenheimer and angular momentum coupling in adiabatic and diabatic representationsF Rebentrost, WA Lester Jr The Journal of Chemical Physics 64 (9), 3879-3884, 1976 | 111 | 1976 |

Formaldehyde: *A**b* *i**n**i**t**i**o* MCSCF+CI transition state for H_{2}CO → CO+H_{2} on the *S*_{0} surfaceM Dupuis, WA Lester Jr, BH Lengsfield III, B Liu The Journal of chemical physics 79 (12), 6167-6173, 1983 | 106 | 1983 |

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 | 104 | 2003 |

Theoretical study of inelastic scattering of H_{2} by Li^{+} on SCF and CI potential energy surfacesJ Schaefer, WA Lester Jr The Journal of Chemical Physics 62 (5), 1913-1924, 1975 | 104 | 1975 |