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Rui Sun
Rui Sun
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Year
Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory
M Paranjothy, R Sun, Y Zhuang, WL Hase
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (3), 296-316, 2013
1122013
Indirect dynamics in a highly exoergic substitution reaction
J Mikosch, J Zhang, S Trippel, C Eichhorn, R Otto, R Sun, WA De Jong, ...
Journal of the American Chemical Society 135 (11), 4250-4259, 2013
1082013
The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
U Lourderaj, R Sun, SC Kohale, GL Barnes, WA De Jong, TL Windus, ...
Computer Physics Communications 185 (3), 1074-1080, 2014
1072014
Direct Dynamics Simulations of the Product Channels and Atomistic Mechanisms for the OH + CH3I Reaction. Comparison with Experiment
J Xie, R Sun, MR Siebert, R Otto, R Wester, WL Hase
The Journal of Physical Chemistry A 117 (32), 7162-7178, 2013
822013
Characterization of Leptazolines A–D, Polar Oxazolines from the Cyanobacterium Leptolyngbya sp., Reveals a Glitch with the “Willoughby–Hoye” Scripts for Calculating NMR …
JB Neupane, RP Neupane, Y Luo, WY Yoshida, R Sun, PG Williams
Organic Letters 21 (20), 8449, 2019
712019
Simulation studies of the Cl−+ CH3I SN2 nucleophilic substitution reaction: comparison with ion imaging experiments
J Zhang, U Lourderaj, R Sun, J Mikosch, R Wester, WL Hase
The Journal of chemical physics 138 (11), 2013
612013
Transition-tempered metadynamics is a promising tool for studying the permeation of drug-like molecules through membranes
R Sun, JF Dama, JS Tan, JP Rose, GA Voth
Journal of chemical theory and computation 12 (10), 5157-5169, 2016
542016
Comparison of direct dynamics simulations with different electronic structure methods. F−+ CH 3 I with MP2 and DFT/B97-1
R Sun, CJ Davda, J Zhang, WL Hase
Physical Chemistry Chemical Physics 17 (4), 2589-2597, 2015
532015
Gas-phase chemical dynamics simulations on the bifurcating pathway of the pimaradienyl cation rearrangement: role of enzymatic steering in abietic acid biosynthesis
MR Siebert, P Manikandan, R Sun, DJ Tantillo, WL Hase
Journal of chemical theory and computation 8 (4), 1212-1222, 2012
512012
Molecular transport through membranes: Accurate permeability coefficients from multidimensional potentials of mean force and local diffusion constants
R Sun, Y Han, JMJ Swanson, JS Tan, JP Rose, GA Voth
The Journal of Chemical Physics 149 (7), 2018
482018
Exploring valleys without climbing every peak: more efficient and forgiving metabasin metadynamics via robust on-the-fly bias domain restriction
JF Dama, GM Hocky, R Sun, GA Voth
Journal of chemical theory and computation 11 (12), 5638-5650, 2015
412015
Simulating protein mediated hydrolysis of ATP and other nucleoside triphosphates by combining QM/MM molecular dynamics with advances in metadynamics
R Sun, O Sode, JF Dama, GA Voth
Journal of chemical theory and computation 13 (5), 2332-2341, 2017
392017
A unified model for simulating liquid and gas phase, intermolecular energy transfer: N2+ C6F6 collisions
AK Paul, SC Kohale, S Pratihar, R Sun, SW North, WL Hase
The Journal of Chemical Physics 140 (19), 2014
362014
Use of direct dynamics simulations to determine unimolecular reaction paths and Arrhenius parameters for large molecules
L Yang, R Sun, WL Hase
Journal of Chemical Theory and Computation 7 (11), 3478-3483, 2011
302011
Direct dynamics simulation of dioxetane formation and decomposition via the singlet· O–O–CH2–CH2· biradical: Non-RRKM dynamics
R Sun, K Park, WA De Jong, H Lischka, TL Windus, WL Hase
The Journal of Chemical Physics 137 (4), 2012
282012
The F−+ CH3I→ FCH3+ I− entrance channel potential energy surface: Comparison of electronic structure methods
R Sun, J Xie, J Zhang, WL Hase
International Journal of Mass Spectrometry 377, 222-227, 2015
212015
Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2(110) Intermolecular Interaction
L Yang, D Tunega, L Xu, N Govind, R Sun, R Taylor, H Lischka, ...
The Journal of Physical Chemistry C 117 (34), 17613-17622, 2013
212013
A chemical dynamics study on the gas phase formation of thioformaldehyde (H2CS) and its thiohydroxycarbene isomer (HCSH)
S Doddipatla, C He, RI Kaiser, Y Luo, R Sun, GR Galimova, AM Mebel, ...
Proceedings of the National Academy of Sciences 117 (37), 22712-22719, 2020
202020
Mycolactone Toxin Membrane Permeation: Atomistic versus Coarse-Grained MARTINI Simulations
F Aydin, R Sun, JMJ Swanson
Biophysical Journal 117 (1), 87, 2019
192019
A chemical dynamics study on the gas-phase formation of triplet and singlet C5H2 carbenes
C He, GR Galimova, Y Luo, L Zhao, AK Eckhardt, R Sun, AM Mebel, ...
Proceedings of the National Academy of Sciences 117 (48), 30142-30150, 2020
182020
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