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Rui Sun - Publications

Affiliations: 
University of Hawaii, Honolulu, HI, United States 
Area:
Computational Chemistry
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32 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
2022 He C, Yang Z, Doddipatla S, Thomas AM, Kaiser RI, Galimova GR, Mebel AM, Fujioka K, Sun R. Directed gas phase preparation of ethynylallene (HCCCHCCH; XA') the crossed molecular beam reaction of the methylidyne radical (CH; XΠ) with vinylacetylene (HCCHCCH; XA'). Physical Chemistry Chemical Physics : Pccp. PMID 36305719 DOI: 10.1039/d2cp04081f  0.336
2022 Fujioka K, Weitzel KM, Sun R. The Potential Energy Profile of the HBr + HCl Bimolecular Collision. The Journal of Physical Chemistry. A. PMID 35196015 DOI: 10.1021/acs.jpca.1c08300  0.339
2020 Luo Y, Fujioka K, Shoji A, Hase WL, Weitzel KM, Sun R. Theoretical Study of the Dynamics of the HBr + CO → HOCO + Br Reaction. The Journal of Physical Chemistry. A. PMID 33103436 DOI: 10.1021/acs.jpca.0c05323  0.602
2019 Shoji A, Schanzenbach D, Merrill R, Zhang J, Yang L, Sun R. A Theoretical Study of the Potential Energy Profile of the HBr + CO → HOCO + Br· Reaction. The Journal of Physical Chemistry. A. PMID 31633930 DOI: 10.1021/Acs.Jpca.9B07651  0.464
2019 Aydin F, Sun R, Swanson JMJ. Mycolactone Toxin Membrane Permeation: Atomistic versus Coarse-Grained MARTINI Simulations. Biophysical Journal. PMID 31174850 DOI: 10.1016/J.Bpj.2019.05.012  0.323
2018 Sun R, Han Y, Swanson JMJ, Tan JS, Rose JP, Voth GA. Molecular transport through membranes: Accurate permeability coefficients from multidimensional potentials of mean force and local diffusion constants. The Journal of Chemical Physics. 149: 072310. PMID 30134730 DOI: 10.1063/1.5027004  0.5
2017 Liu X, Zhao C, Yang L, Zhang J, Sun R. Indirect dynamics in SN2@N: insight into the influence of central atoms. Physical Chemistry Chemical Physics : Pccp. PMID 28816323 DOI: 10.1039/c7cp04199c  0.377
2017 Sun R, Sode O, Dama JF, Voth GA. Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics. Journal of Chemical Theory and Computation. PMID 28345907 DOI: 10.1021/Acs.Jctc.7B00077  0.77
2016 Sun R, Dama JF, Tan JS, Rose JP, Voth GA. Transition-Tempered Metadynamics is a Promising Tool for Studying the Permeation of Drug-like Molecules through Membranes. Journal of Chemical Theory and Computation. PMID 27598403 DOI: 10.1021/Acs.Jctc.6B00206  0.558
2016 Liu X, Zhang J, Yang L, Sun R. Theoretical Studies on F- + NH2Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen. The Journal of Physical Chemistry. A. PMID 27144809 DOI: 10.1021/Acs.Jpca.6B03487  0.41
2016 Tang LQ, Li CF, Li J, Chen WH, Chen QY, Yuan LX, Lai XP, He Y, Xu YX, Hu DP, Wen SH, Peng YT, Zhang L, Guo SS, Liu LT, ... ... Sun R, et al. Establishment and Validation of Prognostic Nomograms for Endemic Nasopharyngeal Carcinoma. Journal of the National Cancer Institute. 108. PMID 26467665 DOI: 10.1093/jnci/djv291  0.311
2015 Dama JF, Hocky GM, Sun R, Voth GA. Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction. Journal of Chemical Theory and Computation. PMID 26587809 DOI: 10.1021/Acs.Jctc.5B00907  0.721
2015 Sun R, Granucci G, Paul AK, Siebert M, Liang HJ, Cheong G, Hase WL, Persico M. Potential energy surfaces for the HBr(+) + CO2 → Br + HOCO(+) reaction in the HBr(+)  (2)Π3/2 and (2)Π1/2 spin-orbit states. The Journal of Chemical Physics. 142: 104302. PMID 25770535 DOI: 10.1063/1.4913767  0.73
2015 Xie J, McClellan M, Sun R, Kohale SC, Govind N, Hase WL. Direct dynamics simulation of dissociation of the [CH3--I--OH]- ion-molecule complex. The Journal of Physical Chemistry. A. 119: 817-25. PMID 25574690 DOI: 10.1021/Jp511898Y  0.619
2015 Sun R, Davda CJ, Zhang J, Hase WL. Comparison of direct dynamics simulations with different electronic structure methods. F(-) + CH3I with MP2 and DFT/B97-1. Physical Chemistry Chemical Physics : Pccp. 17: 2589-97. PMID 25494478 DOI: 10.1039/C4Cp03589E  0.62
2015 Sun R, Xie J, Zhang J, Hase WL. The F-+CH3I → FCH3 +I- entrance channel potential energy surface Comparison of electronic structure methods International Journal of Mass Spectrometry. 377: 222-227. DOI: 10.1016/J.Ijms.2014.04.006  0.609
2014 Paul AK, Kohale SC, Pratihar S, Sun R, North SW, Hase WL. A unified model for simulating liquid and gas phase, intermolecular energy transfer: N₂ + C₆F₆ collisions. The Journal of Chemical Physics. 140: 194103. PMID 24852526 DOI: 10.1063/1.4875516  0.718
2014 Sun R, Siebert MR, Xu L, Chambreau SD, Vaghjiani GL, Lischka H, Liu J, Hase WL. Direct dynamics simulation of the activation and dissociation of 1,5-dinitrobiuret (HDNB). The Journal of Physical Chemistry. A. 118: 2228-36. PMID 24571276 DOI: 10.1021/Jp5002622  0.726
2014 Lourderaj U, Sun R, Kohale SC, Barnes GL, De Jong WA, Windus TL, Hase WL. The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory Computer Physics Communications. 185: 1074-1080. DOI: 10.1016/J.Cpc.2013.11.011  0.741
2013 Zhang J, Lourderaj U, Sun R, Mikosch J, Wester R, Hase WL. Simulation studies of the Cl- + CH3I SN2 nucleophilic substitution reaction: comparison with ion imaging experiments. The Journal of Chemical Physics. 138: 114309. PMID 23534641 DOI: 10.1063/1.4795495  0.756
2013 Xie J, Sun R, Siebert MR, Otto R, Wester R, Hase WL. Direct dynamics simulations of the product channels and atomistic mechanisms for the OH(-) + CH3I reaction. Comparison with experiment. The Journal of Physical Chemistry. A. 117: 7162-78. PMID 23514259 DOI: 10.1021/Jp4008027  0.75
2013 Mikosch J, Zhang J, Trippel S, Eichhorn C, Otto R, Sun R, de Jong WA, Weidemüller M, Hase WL, Wester R. Indirect dynamics in a highly exoergic substitution reaction. Journal of the American Chemical Society. 135: 4250-9. PMID 23324058 DOI: 10.1021/Ja308042V  0.632
2013 Paranjothy M, Sun R, Paul AK, Hase WL. Models for intrinsic Non-RRKM dynamics. Decomposition of the SN2 Intermediate Cl--CH3Br Zeitschrift Fur Physikalische Chemie. 227: 1361-1379. DOI: 10.1524/Zpch.2013.0414  0.725
2013 Yang L, Tunega D, Xu L, Govind N, Sun R, Taylor R, Lischka H, Dejong WA, Hase WL. Comparison of cluster, slab, and analytic potential models for the dimethyl methylphosphonate (DMMP)/TiO2(110) intermolecular interaction Journal of Physical Chemistry C. 117: 17613-17622. DOI: 10.1021/Jp404898V  0.49
2013 Paranjothy M, Sun R, Zhuang Y, Hase WL. Direct chemical dynamics simulations: Coupling of classical and quasiclassical trajectories with electronic structure theory Wiley Interdisciplinary Reviews: Computational Molecular Science. 3: 296-316. DOI: 10.1002/Wcms.1132  0.779
2012 Siebert MR, Manikandan P, Sun R, Tantillo DJ, Hase WL. Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis. Journal of Chemical Theory and Computation. 8: 1212-22. PMID 26596738 DOI: 10.1021/Ct300037P  0.73
2012 Sun R, Park K, de Jong WA, Lischka H, Windus TL, Hase WL. Direct dynamics simulation of dioxetane formation and decomposition via the singlet ·O-O-CH2-CH2· biradical: non-RRKM dynamics. The Journal of Chemical Physics. 137: 044305. PMID 22852616 DOI: 10.1063/1.4736843  0.56
2012 Yang L, Sun R, Hase WL. Direct dynamics determination of the reaction pathways for decomposition of the cross-linked epoxy resin constituent CH 3NHCHCHCH 3 Computational and Theoretical Chemistry. 990: 62-66. DOI: 10.1016/J.Comptc.2011.11.012  0.498
2011 Yang L, Sun R, Hase WL. Use of Direct Dynamics Simulations to Determine Unimolecular Reaction Paths and Arrhenius Parameters for Large Molecules. Journal of Chemical Theory and Computation. 7: 3478-83. PMID 26598247 DOI: 10.1021/Ct200459V  0.614
2006 Du J, Zhang S, Zhang L, Sun R, Xiong C, Peng Y. [Synthesis and characterizations of poly (ethylene glycol)-block-poly (glutamate)]. Sheng Wu Yi Xue Gong Cheng Xue Za Zhi = Journal of Biomedical Engineering = Shengwu Yixue Gongchengxue Zazhi. 23: 786-9. PMID 17002108  0.358
2005 Du J, Sun R, Zhang S, Zhang LF, Xiong CD, Peng YX. Novel polyelectrolyte carboxymethyl konjac glucomannan-chitosan nanoparticles for drug delivery. I. Physicochemical characterization of the carboxymethyl konjac glucomannan-chitosan nanoparticles. Biopolymers. 78: 1-8. PMID 15739184 DOI: 10.1002/bip.20119  0.347
2005 Du J, Zhang S, Sun R, Zhang LF, Xiong CD, Peng YX. Novel polyelectrolyte carboxymethyl konjac glucomannan-chitosan nanoparticles for drug delivery. II. Release of albumin in vitro. Journal of Biomedical Materials Research. Part B, Applied Biomaterials. 72: 299-304. PMID 15529331 DOI: 10.1002/jbm.b.30156  0.348
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