Rare gas interactions using an improved statistical method G Brual Jr, SM Rothstein
The Journal of Chemical Physics 69 (3), 1177-1183, 1978
78 1978 Reliable diffusion quantum monte carlo MF DePasquale, SM Rothstein, J Vrbik
The Journal of chemical physics 89 (6), 3629-3637, 1988
72 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 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
54 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
50 2007 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
50 1988 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
49 1993 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
40 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
The Journal of chemical physics 88 (6), 3784-3787, 1988
30 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
28 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 