| Rare gas interactions using an improved statistical method G Brual, SM Rothstein The Journal of Chemical Physics 69 (3), 1177-1183, 1978 | 81 | 1978 |
| Reliable diffusion quantum monte carlo MF DePasquale, SM Rothstein, J Vrbik The Journal of chemical physics 89 (6), 3629-3637, 1988 | 74 | 1988 |
| Diffusion quantum Monte Carlo calculation of nondifferential properties for atomic ground states P Langfelder, SM Rothstein, J Vrbik The Journal of chemical physics 107 (20), 8525-8535, 1997 | 68 | 1997 |
| Infinitesimal differential diffusion quantum Monte Carlo: Diatomic molecular properties J Vrbik, DA Legare, SM Rothstein The Journal of chemical physics 92 (2), 1221-1227, 1990 | 65 | 1990 |
| Are properties derived from variance-optimized wave functions generally more accurate? Monte Carlo study of non-energy-related properties of He, and LiH M Snajdr, SM Rothstein The Journal of Chemical Physics 112 (11), 4935-4941, 2000 | 60 | 2000 |
| Quadratic accuracy diffusion monte carlo J Vrbik, SM Rothstein Journal of Computational Physics 63 (1), 130-139, 1986 | 55 | 1986 |
| Visualization analysis of inter-fragment interaction energies of CRP–cAMP–DNA complex based on the fragment molecular orbital method I Kurisaki, K Fukuzawa, Y Komeiji, Y Mochizuki, T Nakano, J Imada, ... Biophysical chemistry 130 (1-2), 1-9, 2007 | 53 | 2007 |
| Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants P Belohorec, SM Rothstein, J Vrbik The Journal of chemical physics 98 (8), 6401-6405, 1993 | 46 | 1993 |
| Sampling the exact electron distribution by diffusion quantum Monte Carlo ALL East, SM Rothstein, J Vrbik The Journal of chemical physics 89 (8), 4880-4884, 1988 | 46 | 1988 |
| Molecular dynamics simulation study on the structural stabilities of polyglutamine peptides H Ogawa, M Nakano, H Watanabe, EB Starikov, SM Rothstein, S Tanaka Computational biology and chemistry 32 (2), 102-110, 2008 | 45 | 2008 |
| Infinitesimal differential diffusion quantum Monte Carlo study of diatomic vibrational frequencies J Vrbik, SM Rothstein The Journal of chemical physics 96 (3), 2071-2076, 1992 | 45 | 1992 |
| Optimization of quantum Monte Carlo wavefunctions using analytical derivatives H Bueckert, SM Rothstein, J Vrbik Canadian Journal of Chemistry 70 (2), 366-371, 1992 | 39 | 1992 |
| New formula to estimate the ground state energy, E GF Thomas, F Javor, SM Rothstein The Journal of Chemical Physics 64 (4), 1574-1579, 1976 | 34 | 1976 |
| Recent Advances in Quantum Monte Carlo Methods D Bressanini, DM Ceperley, PJ Reynolds, WA Lester, SM Rothstein, ... World Scientific, 2002 | 33 | 2002 |
| Comparative characterization of short monomeric polyglutamine peptides by replica exchange molecular dynamics simulation M Nakano, H Watanabe, SM Rothstein, S Tanaka The journal of physical chemistry B 114 (20), 7056-7061, 2010 | 30 | 2010 |
| Estimating the relativistic energy by diffusion quantum Monte Carlo J Vrbik, MF DePasquale, SM Rothstein Journal of Chemical Physics 88 (6), 3784-3787, 1988 | 29 | 1988 |
| Time step error in diffusion Monte Carlo simulations: An empirical study SM Rothstein, N Patil, J Vrbik Journal of Computational Chemistry 8 (4), 412-419, 1987 | 26 | 1987 |
| Statistical error of diffusion Monte Carlo SM Rothstein, J Vrbik Journal of Computational Physics 74 (1), 127-142, 1988 | 25 | 1988 |
| Local-structural diversity and protein folding: Application to all-β off-lattice protein models PW Pan, HL Gordon, SM Rothstein The Journal of chemical physics 124 (2), 2006 | 22 | 2006 |
| Unbiased expectation values from diffusion quantum Monte Carlo simulations with a fixed number of walkers I Bosá, SM Rothstein The Journal of chemical physics 121 (10), 4486-4493, 2004 | 22 | 2004 |
