| Stochastic neural network approach for learning high-dimensional free energy surfaces E Schneider, L Dai, RQ Topper, C Drechsel-Grau, ME Tuckerman Physical review letters 119 (15), 150601, 2017 | 120 | 2017 |
| Cylindrical manifolds in phase space as mediators of chemical reaction dynamics and kinetics. I. Theory N De Leon, MA Mehta, RQ Topper The Journal of chemical physics 94 (12), 8310-8328, 1991 | 92 | 1991 |
| Cylindrical manifolds in phase space as mediators of chemical reaction dynamics and kinetics. II. Numerical considerations and applications to models with two degrees of freedom N De Leon, MA Mehta, RQ Topper The Journal of chemical physics 94 (12), 8329-8341, 1991 | 58 | 1991 |
| Computational study of the structures and thermodynamic properties of ammonium chloride clusters using a parallel jump‐walking approach A Matro, DL Freeman, RQ Topper The Journal of chemical physics 104 (21), 8690-8702, 1996 | 53 | 1996 |
| Quantum free‐energy calculations: Optimized Fourier path‐integral Monte Carlo computation of coupled vibrational partition functions RQ Topper, DG Truhlar Journal of Chemical Physics 97, 3648, 1992 | 37 | 1992 |
| Quantum steam tables. Free energy calculations for H2O, D2O, H2S, and H2Se by adaptively optimized Monte Carlo Fourier path integrals RQ Topper, Q Zhang, YP Liu, DG Truhlar The Journal of chemical physics 98 (6), 4991-5005, 1993 | 29 | 1993 |
| Quantum free‐energy calculations: A three‐dimensional test case RQ Topper, GJ Tawa, DG Truhlar The Journal of chemical physics 97 (5), 3668-3673, 1992 | 25 | 1992 |
| Comparison of the performance of machine learning models in representing high-dimensional free energy surfaces and generating observables JR Cendagorta, J Tolpin, E Schneider, RQ Topper, ME Tuckerman The Journal of Physical Chemistry B 124 (18), 3647-3660, 2020 | 23 | 2020 |
| Simulated annealing and density functional theory calculations of structural and energetic properties of the ammonium chloride clusters (NH4Cl)n, (NH4+)(NH4Cl)n, and (Cl … SPR Topper Robert Q, Feldmann William V, Markus Isaac M, Bergin Denise Journal of Physical Chemistry A 115 (38), 10423-10432, 2011 | 20 | 2011 |
| Adaptive path‐integral Monte Carlo methods for accurate computation of molecular thermodynamic properties RQ Topper Advances in Chemical Physics: Monte Carlo Methods in Chemical Physics 105 …, 1999 | 20 | 1999 |
| A note on the application of the “Boltzmann simplex”-simulated annealing algorithm to global optimizations of argon and water clusters FM Torres, E Agichtein, L Grinberg, G Yu, RQ Topper Journal of Molecular Structure: THEOCHEM 419 (1-3), 85-95, 1997 | 18 | 1997 |
| Cylindrical manifolds in phase space as mediators of chemical reaction dynamics and kinetics. I- Theory. II- Numerical considerations and applications to models with two … N DeLeon, MA Mehta, RQ Topper Journal of Chemical Physics 94 (12), 8310-8341, 1991 | 15 | 1991 |
| Computational techniques and strategies for Monte Carlo thermodynamic calculations, with applications to nanoclusters RQ Topper, DL Freeman, D Bergin, KR LaMarche Reviews in Computational Chemistry 19, 1, 2003 | 13 | 2003 |
| Visualizing molecular phase space: Nonstatistical effects in reaction dynamics RQ Topper Reviews in computational chemistry 10, 101-176, 1997 | 12 | 1997 |
| Energetics, thermodynamics, and hydrogen bonding diversity in ammonium halide clusters JJ Biswakarma, V Ciocoi, RQ Topper The Journal of Physical Chemistry A 120 (40), 7924-7934, 2016 | 5 | 2016 |
| Erratum:“Quantum free-energy calculations: A three-dimensional test case”[J. Chem. Phys. 97, 3668(1992)] RQ Topper, GJ Tawa, DG Truhlar Journal of Chemical Physics 113 (9), 3930-3930, 2000 | 5 | 2000 |
| Computational structural determination and energy landscape analysis of the hepatic carcinogen 2-(acetylamino) fluorene RQ Topper, K Chung, CM Boelke, D Louie, JS Kang, R Hannan, T Kiang, ... Theoretical Chemistry Accounts 109, 233-238, 2003 | 4 | 2003 |
| Nonuniform proton transfer and strong hydrogen bonding within cation, anion, and neutral clusters of ammonia and hydrogen fluoride AJV Lomboy, RQ Topper The Journal of Physical Chemistry A 125 (12), 2546-2557, 2021 | 3 | 2021 |
| Structural characterization of N-acetyl-2-aminofluorene (AAF) adducts to guanine and deoxyguanosine via a molecular mechanics, semi-empirical, and density functional theory cascade TA Isgro, N Mathew, RQ Topper Journal of Molecular Structure: THEOCHEM 710 (1-3), 31-43, 2004 | 3 | 2004 |
| Benchmarking potential energy models against bulk properties for simulations of bismuth clusters J Kritzer, A Deaconescu, J de la Parra Jr, DF Coluccio, S Mikhail, ... Internet Journal of Chemistry 3 (12), art.no.-12, 2000 | 1 | 2000 |
Donald TruhlarUniversity of MinnesotaVerified email at umn.edu
