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Robert Q. Topper, Ph.D. - Publications

Affiliations: 
Chemistry The Cooper Union for the Advancement of Science and Art, New York, NY 
Area:
theoretical chemistry and physics, computational chemistry
Website:
https://engfac.cooper.edu/topper
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29 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Lomboy AJV, Topper RQ. Nonuniform Proton Transfer and Strong Hydrogen Bonding within Cation, Anion, and Neutral Clusters of Ammonia and Hydrogen Fluoride. The Journal of Physical Chemistry. A. PMID 33733769 DOI: 10.1021/acs.jpca.1c00732  0.453
2020 Cendagorta JR, Tolpin J, Schneider E, Topper RQ, Tuckerman ME. Comparison of the Performance of Machine Learning Models in Representing High-Dimensional Free Energy Surfaces and Generating Observables. The Journal of Physical Chemistry. B. PMID 32275148 DOI: 10.1021/acs.jpcb.0c01218  0.534
2017 Schneider E, Dai L, Topper RQ, Drechsel-Grau C, Tuckerman ME. Stochastic Neural Network Approach for Learning High-Dimensional Free Energy Surfaces. Physical Review Letters. 119: 150601. PMID 29077427 DOI: 10.1103/Physrevlett.119.150601  0.573
2016 Biswakarma JJ, Ciocoi V, Topper RQ. Energetics, Thermodynamics and Hydrogen Bonding Diversity in Ammonium Halide Clusters. The Journal of Physical Chemistry. A. PMID 27657696 DOI: 10.1021/Acs.Jpca.6B06788  0.705
2011 Topper RQ, Feldmann WV, Markus IM, Bergin D, Sweeney PR. Simulated annealing and density functional theory calculations of structural and energetic properties of the ammonium chloride clusters (NH4Cl)n, (NH4+)(NH4Cl)n, and (Cl-)(NH4Cl)n, n = 1-13. The Journal of Physical Chemistry. A. 115: 10423-32. PMID 21851071 DOI: 10.1021/Jp2069732  0.653
2010 Ling S, Topper RQ. On the zero point energy difficulty of quasiclassical trajectory simulations Handbook of Computational Chemistry Research. 467-476.  0.332
2007 Topper RQ. Atomistic Approaches in Modern Biology:  From Quantum Chemistry to Molecular Simulations. Topics in Current Chemistry, Volume 268 Edited by Markus Reiher (ETH Zürich). Springer:  Berlin, Heidelberg, New York. 2007. xii + 362 pp. $329.00. ISBN 978-3-540-38082-5. Journal of the American Chemical Society. 129: 9830-9831. DOI: 10.1021/ja076953f  0.274
2007 Topper RQ, Sun G. Proceedings of the 10th Electronic Computational Chemistry Conference Theoretical Chemistry Accounts. 117: 183. DOI: 10.1007/s00214-006-0187-0  0.244
2004 Isgro TA, Mathew N, Topper RQ. Structural characterization of N-acetyl-2-aminofluorene (AAF) adducts to guanine and deoxyguanosine via a molecular mechanics, semi-empirical, and density functional theory cascade Journal of Molecular Structure: Theochem. 710: 31-43. DOI: 10.1016/J.Theochem.2004.08.005  0.762
2004 Topper RQ, Dmitrenko O. Editorial: Proceedings of the 9 th Electronic Computational Chemistry Conference International Journal of Molecular Sciences. 5: 35-36.  0.243
2003 Topper RQ, Chung K, Boelke CM, Louie D, Kang JS, Hannan R, Kiang T, Chan LH. Computational structural determination and energy landscape analysis of the hepatic carcinogen 2-(acetylamino)fluorene Theoretical Chemistry Accounts. 109: 233-238. DOI: 10.1007/S00214-002-0409-Z  0.759
2003 Topper RQ, Fabian WMF. Introduction to the ECCC8 proceedings issue of Theoretical Chemistry Accounts Theoretical Chemistry Accounts. 109: 169. DOI: 10.1007/S00214-002-0399-X  0.37
2003 Topper RQ, Freeman DL, Bergin D, LaMarche KR. Computational techniques and strategies for Monte Carlo thermodynamic calculations, with applications to nanoclusters Reviews in Computational Chemistry. 19: 1-41.  0.732
2000 Topper RQ, Tawa GJ, Truhlar DG. Erratum: “Quantum free-energy calculations: A three-dimensional test case” [J. Chem. Phys. 97, 3668 (1992)] The Journal of Chemical Physics. 113: 3930-3930. DOI: 10.1063/1.1286966  0.759
2000 Topper RQ. Reviews in Computational Chemistry. Volume 13 Edited by Kenny B. Lipkowitz and Donald B. Boyd (Indiana University−Purdue University at Indianapolis). Wiley-VCH:  New York. 1999. xxxiii + 426 pp. $135.00. ISBN 0-471-33135-X. Journal of the American Chemical Society. 122: 4845-4845. DOI: 10.1021/ja995779v  0.236
1999 Topper RQ. Mathematical® computer programs for physical chemistry Theoretical Chemistry Accounts. 101: 439-439. DOI: 10.1007/S002140050462  0.298
1999 Topper RQ. Adaptive path-integral Monte Carlo methods for accurate computation of molecular thermodynamic properties Advances in Chemical Physics. 105: 117-170. DOI: 10.1002/9780470141649.Ch5  0.443
1997 Torres FM, Agichtein E, Grinberg L, Yu G, Topper RQ. A note on the application of the "Boltzmann simplex"-simulated annealing algorithm to global optimizations of argon and water clusters Journal of Molecular Structure: Theochem. 419: 85-95. DOI: 10.1016/S0166-1280(97)00195-4  0.697
1997 Topper RQ. Visualizing Molecular Phase Space: Nonstatistical Effects in Reaction Dynamics Reviews in Computational Chemistry. 10: 101-176.  0.235
1996 Matro A, Freeman DL, Topper RQ. Computational study of the structures and thermodynamic properties of ammonium chloride clusters using a parallel jump-walking approach Journal of Chemical Physics. 104: 8690-8702. DOI: 10.1063/1.471558  0.778
1996 Topper RQ. Quantum mechanics simulation Computer Physics Communications. 94: 272-273. DOI: 10.1016/0010-4655(96)90023-5  0.268
1993 Topper RQ, Zhang Q, Liu Y, Truhlar DG. Quantum steam tables. Free energy calculations for H2O, D2O, H2S, and H2Se by adaptively optimized Monte Carlo Fourier path integrals The Journal of Chemical Physics. 98: 4991-5005. DOI: 10.1063/1.464953  0.577
1993 Topper RQ, Zhang Q, Liu YP, Truhlar DG. Quantum steam tables. Free energy calculations for H2O, D 2O, H2S, and H2Se by adaptively optimized Monte Carlo Fourier path integrals The Journal of Chemical Physics. 98: 4991-5005.  0.349
1992 Topper RQ, Tawa GJ, Truhlar DG. Quantum free‐energy calculations: A three‐dimensional test case The Journal of Chemical Physics. 97: 3668-3673. DOI: 10.1063/1.462949  0.758
1992 Topper RQ, Truhlar DG. Quantum free‐energy calculations: Optimized Fourier path‐integral Monte Carlo computation of coupled vibrational partition functions The Journal of Chemical Physics. 97: 3647-3667. DOI: 10.1063/1.462948  0.536
1992 Topper RQ, Truhlar DG. Quantum free-energy calculations: Optimized Fourier path-integral Monte Carlo computation of coupled vibrational partition functions The Journal of Chemical Physics. 97: 3647-3667.  0.397
1992 Topper RQ, Tawa GJ, Truhlar DG. Quantum free-energy calculations: A three-dimensional test case The Journal of Chemical Physics. 97: 3668-3673.  0.733
1991 De Leon N, Mehta MA, Topper RQ. Cylindrical manifolds in phase space as mediators of chemical reaction dynamics and kinetics. I. Theory The Journal of Chemical Physics. 94: 8310-8328. DOI: 10.1063/1.460116  0.741
1991 Deleon N, Mehta MA, Topper RQ. 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 The Journal of Chemical Physics. 94: 8329-8341. DOI: 10.1063/1.460065  0.671
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