| 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 | 83 | 2013 |
| 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 | 73 | 2013 |
| 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 | 71 | 2014 |
| 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 | 53 | 2013 |
| 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), 114309, 2013 | 45 | 2013 |
| 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 | 40 | 2015 |
| 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 | 37 | 2012 |
| 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 | 32 | 2016 |
| 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 | 32 | 2015 |
| 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), 194103, 2014 | 29 | 2014 |
| 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 | 26 | 2019 |
| 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 | 24 | 2011 |
| 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 | 22 | 2017 |
| 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), 044305, 2012 | 22 | 2012 |
| 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), 072310, 2018 | 19 | 2018 |
| 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 | 16 | 2015 |
| 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 | 15 | 2013 |
| Direct Dynamics Simulation of Dissociation of the [CH3--I--OH]− Ion–Molecule Complex J Xie, M McClellan, R Sun, SC Kohale, N Govind, WL Hase The Journal of Physical Chemistry A 119 (5), 817-825, 2015 | 13 | 2015 |
| Direct dynamics simulation of the activation and dissociation of 1, 5-dinitrobiuret (HDNB) R Sun, MR Siebert, L Xu, SD Chambreau, GL Vaghjiani, H Lischka, J Liu, ... The Journal of Physical Chemistry A 118 (12), 2228-2236, 2014 | 11 | 2014 |
| Models for Intrinsic Non-RRKM Dynamics. Decomposition of the SN2 Intermediate Cl––CH3Br M Paranjothy, R Sun, AK Paul, WL Hase Zeitschrift für Physikalische Chemie 227 (9-11), 1361-1379, 2013 | 11 | 2013 |
Bert de JongLawrence Berkeley National LaboratoryVerified email at lbl.gov
