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    2025

  1. Trifluoroacetic Acid Formation from HFC-134a under Atmospheric Conditions
    2. V Allen, K Fujioka, Y Luo, R Kaiser, R Sun,* Physical Chemistry Chemical Physics, in press (2025) (PDF)
  2. Mechanistic Insights into the Regioselective Defluorofunctionalization of Trifluoromethylanilines via Photocatalytic SET: A Combined Experimental and Computational Study
    3. T Long,$ K Fujioka,$ Y Wang,$ Q Zhou, L Zhou,* R Sun,* Z Zhang,* Organic Letters, 27, 12951 (2025) (PDF)
  3. VENUSpy: A Chemical Dynamics Simulation Program in the Era of Machine Learning and Exascale Computing
    4. K Fujioka,* J Waldrop, R Richard, Y Luo, T Windus, R Sun,* Journal of Chemical Theory and Computation, 21, 10679 (2025) (PDF)
  4. Probing the Freezing Chemistry of Singly Levitated Aqueous Trifluoroacetic Acid Droplets in a Cryogenically Cooled Simulation Chamber Relevant to Earth’s Upper Troposphere
    5. K Mondal, S Biswas, N Melbourne, R Sun,* R Kaiser,* Chemical Science, 16, 11039 (2025) (PDF)
  5. Formation of Hydrogen Trioxide (HOOOH) in Extraterrestrial Ice Analogs and Its Role as an Oxidizer in Prebiotic Chemistry
    6. X Bai,$ C Li,$ Y Luo,$ Q Gong, J Lu, J Yang, Y Pan, Z Sun, A Eckhardt,* R Sun,* R Kaiser,* T Yang,* Science Advances, 11, eadw5720 (2025) (PDF)
  6. Energy-Dependent Sticking Probabilities of Carbon Dioxide Isotopologues under Non-Equilibrium Gas-Surface Collision Conditions
    7. E Jamka, F Lizano, Y Luo, C Kang, R Sun, S Sibener,* Journal of Physical Chemistry C, 129, 15815 (2025) (PDF)
  7. Allylic C–H Difluoroalkylation of Unactivated Alkenes with Trifluoromethylarenes
    8. T Bian, N Melbourne, Y Liu, G Colomer, R Sun, M Tius, Zuxiao Zhang,* ACS Catalysis, 15, 13039 (2025) (PDF)
  8. The Impact of Permeation Enhancers on Transcellular Permeation of Small Molecule Drugs
    9. M Bernaldez, C Kang, S Stamatis, J Rose, R Sun,* Journal of Physical Chemistry B, 129, 6188 (2025) (PDF)
  9. Chemical Dynamics Simulations of Water Collisions with a Graphite Surface
    10. Y Luo, C Kang, K Gibson, S Sibener, R Sun,* Journal of Physical Chemistry C, 129, 9498 (2025) (PDF)
  10. Atmospheric Ignition Chemistry of Green Hypergolic Bipropellant 1-Ethyl-3-Methylimidazolium Cyanoborohydride – Hydrogen Peroxide in an Acoustic Levitator: Exploring a Potent Universal Propellant
    11. S Biswas, M McAnally, S Chambreau, S Schneider, R Sun, R Kaiser,* Chemistry-A European Journal, e202500593 (2025) (PDF)
  11. Unraveling the Unusual Chemistry of the Hydrogen-Peroxide-Driven Hypergolic Ignition of a Cyanoborohydride Ionic Liquid as a Next-Generation Green Space Propellant
    12. S Biswas, K Fujioka, D Paul, M Mcanally, G Rizzo, S Chambreau, S Schneider, R Sun,* R Kaiser,* Journal of Physical Chemistry Letter, 16, 1831 (2025) (PDF)
  12. Directed Gas-Phase Formation of Azulene (C10H8): Unraveling the Bottom-Up Chemistry of Saddle-Shaped Aromatics
    13. Z Yang,$ K Fujioka,$ G Galimova,$ I Medvedkov, S Goettl, R Sun,* A Mebel,* R Kaiser,* ACS Central Science, 11, 322 (2025) (PDF)
  13. Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1-Diamino-2,2-dinitroethene (FOX-7)
    14. Y Luo, K Yadav, R Kaiser, R Sun,* Journal of Computational Chemistry, 46, e27542 (2025) (PDF)

    2024

  14. Gas-Phase Preparation of Silylacetylene (SiH3CCH) through a Counterintuitive Ethynyl Radical (C2H) Insertion
    15. S Goettl,$ A Vincent,$ M Silva,* Z Yang, B Galvao,* R Sun,* R Kaiser,* Science Advances, 10, eadq5018 (2024) (PDF)
  15. Selective 1, 4-syn-Addition to Cyclic 1, 3-Dienes via Hybrid Palladium Catalysis
    16. Y Liang, T Bian, K Yadav, Q Zhou, L Zhou, R Sun, Z Zhang,* ACS Central Science, 10, 1191 (2024) (PDF)
  16. Ion Molecule Reactions in the HBr+ + CH4 System: A Combined Experimental and Theoretical Study
    17. D Plamper$, A Vincent$, K Fujioka,$ R Sun,* KM Weitzel,* Physical Chemistry Chemical Physics, 26, 16732 (2024) (PDF)
  17. Bioassay-Guided Isolation and Identification of Cytotoxic Compounds from Melaleuca quinquenervia Fruits
    18. A Raksat, M Atanu, S Mendez, R de la Zerda, R Sun, S Cheenpracha, C Simmons, P Williams, G Tan, S Wongwiwatthananukit, L Chang,* ACS Omega, 9, 18516 (2024) (PDF)
  18. The Initial Sticking of High Velocity Water onto Graphite under Non-equilibrium Supersonic Flow Conditions
    19. K Gibson, Y Luo, C Kang, R Sun, S Sibener,* Journal of Chemical Physics, 160, 194705 (2024) (PDF)
  19. Initial Decomposition Pathways of 1,1-diamino-2,2-dinitroethylene (α-FOX-7) in the Condensed Phase
    20. K Yadav, Y Luo, R Kaiser,* R Sun,* Physical Chemistry Chemical Physics, 26, 11395 (2024) (PDF)
  20. Atomistic Insight into the Lipid Nanodomains of Synaptic Vesicles
    21. C Kang,$ K Fujioka,$ R Sun,* Journal of Physical Chemistry B, 128, 2707 (2024) (PDF)
  21. The Interaction between Permeation Enhancers and Lipid Bilayers
    22. C Kang, M Bernaldez, S Stamatis, J Rose, R Sun,* Journal of Physical Chemistry B, 128, 1668 (2024) (PDF)
  22. The Impact of the Unstirred Water Layer on the Permeation of Small Molecule Drugs
    23. C Kang, A Shoji, C Chipot, R Sun,* Journal of Chemical Information and Modeling, 64, 933 (2024) (PDF)
  23. Hypergolic Ionic Liquids: To Be or Not to Be?
    24. S Biswas, K Fujioka, I Antonov, G Rizzo, S Chambreau, S Schneider, R Sun,* R Kaiser,* Chemical Science, 15, 1480 (2024) (PDF)

    2023

  24. Ultraviolet-Initiated Decomposition of Solid 1,1-Diamino-2,2-Dinitroethylene (FOX-7)
    25. A Turner, J Marks, J Lechner, T Klapotke, R Sun, K Ralf,* Journal of Physical Chemistry A, 127, 7707 (2023) (PDF)
  25. Ab Initio Molecular Dynamics Benchmarking Study of Machine-Learned Potential Energy Surfaces for the HBr+ + HCl Reaction
    26. K Fujioka, E Lam, B Loi, R Sun,* Carbon Trends, 11, 100257 (2023) (PDF)
  26. Electron-Induced Decomposition of Solid 1,1-Diamino-2,2-Dinitroethylene (FOX-7) at Cryogenic Temperatures
    27. A Turner, J Marks, Y Luo, J Lechner, T Klapotke, R Sun, K Ralf,* Journal of Physical Chemistry A, 127, 3390 (2023) (PDF)
  27. Anti-inflammatory Quinoline Alkaloids from the Roots of Waltheria indica
    28. F Liu, T O'Donnell, E Park, S Kovacs, K Nakamura, A Dave, Y Luo, R Sun, M Wall, S Wongwiwatthananukit, D Silva, P Williams, J Pezzuto, L Chang,* Journal Natural Product, 86, 276 (2023) (PDF)
  28. Unraveling the Initial Steps of the Ignition Chemistry of the Hypergolic Ionic Liquid 1-ethyl-3-methylimidazolium Cyanoborohydride ([EMIM][CBH]) with Nitric Acid (HNO3) Exploiting Chirped Pulse Triggered Droplet Merging
    29. S Biswas, I Antonov, K Fujioka, G Rizzo, S Chambreau, S Schneider, R Sun,* R Kaiser,* Physical Chemistry Chemical Physics, 25, 6602 (2023) (PDF)
  29. Ion-Molecule Reactions in the HBr+ + HCl (DCl) System: A Combined Experimental and Theoretical Study
    30. D Plamper,$ K Fujioka,$ S Schmidt,$, R Sun,* KM Weitzel,* Physical Chemistry Chemical Physics, 25, 2629 (2023) (PDF)
  30. Unsupervised Reaction Pathways Search for the Oxidation of Hypergolic Ionic Liquids: 1-Ethyl-3-Methylimidazolium Cyanoborohydride (EMIM+/CBH-) as a Case Study
    31. K Fujioka, R Kaiser, R Sun,* Journal of Physical Chemistry A, 127, 913 (2023) (PDF)

    2022

  31. The Potential Energy Profile of the Decomposition of 1,1-Diamino-2,2-dinitroethylene (FOX-7) in Gas Phase
    32. Y Luo, C Kang, R Kaiser, R Sun,* Physical Chemistry Chemical Physics, 24, 26836 (2022) (PDF)
  32. Directed Gas Phase Preparation of Ethynylallene (H2CCCHCCH; X1A’) via the Crossed Molecular Beam Reaction of the Methylidyne Radical (CH; X2Π) with Vinylacetylene (H2CCHCCH; X1A’)
    33. C He, Z Yang, S Doddipatla, A Thomas, R Kaiser,* G Galimova, A Mebel,* K Fujioka, R Sun,* Physical Chemistry Chemical Physics, 24, 26499 (2022) (PDF)
  33. Gas-Phase Formation of Silicon Monoxide via Non-Adiabatic Reaction Dynamics and its Role as a Building Block of Interstellar Silicates
    34. C He,$ Y Luo,$ S Doddipatla, Z Yang, T Millar, R Sun,* R Kaiser,* Physical Chemistry Chemical Physics, 24, 19761 (2022) (PDF)
  34. Exploring the Photochemistry of Solid 1,1-Diamino-2,2-dinitroethylene (FOX-7) Spanning Simple Bond Ruptures, Nitro-to-Nitrite Isomerization, and Non-Adiabatic Dynamics
    35. A Turner,$ Y Luo,$ J Marks, R Sun,* J Lechner, T Klapotke,* R Kaiser,* Journal of Physical Chemistry A, 126, 4747 (2022) (PDF)
  35. Menthol in Electronic Cigarettes Causes Biophysical Inhibition of Pulmonary Surfactant
    36. L Xu, Y Yang, J Simien, C Kang, G Li, X Xu, E Haglund, R Sun, Y Zuo,* American Journal of Physiology, 323, L165, (2022) (PDF)
  36. Coumarinolignans with Reactive Oxygen Species (ROS) and NF-kB Inhibitory Activities from the Roots of Waltheria indica
    37. F Liu, S Mallick, T O'Donnell, R Rouzimaimaiti, Y Luo, R Sun, M Wall, S Wongwiwatthananukit, A Date, D Silva, P Williams, L Chang,* Molecules, 27, 3270 (2022) (PDF)
  37. Spirovetivane- and Eudesmane-type Sesquiterpenoids Isolated from the Culture Media of Two Cyanobacterial Strains
    38. T O'Donnell, Y Luo, W Yoshida, S Suzuki, R Sun, P Williams,* Journal of Natural Products, 85, 415 (2022) (PDF)
  38. Interpolating Moving Ridge Regression (IMRR): A Machine Learning Algorithm to Predict Energy Gradients for ab initio Molecular Dynamics Simulations
    39. K Fujioka, R Sun,* Chemical Physics, 557, 111482, (2022) (PDF)
  39. The Potential Energy Surface of the HBr+ + HCl Bimolecular Collision
    40. K Fujioka, KM Weitzel, R Sun,* Journal of Physical Chemistry A, 126, 1465, (2022) (PDF)
  40. Biophysical Properties of Tear Film Lipid Layer II. Polymorphism of FAHFA
    41. X Xu, C Kang, R Sun, Y Zuo,* Biophysical Journal, 121, 451 (2022) (PDF)
  41. A Chemical Dynamics Study of the Reaction of the Methylidyne Radical (CH, X2Π) with Dimethylacetylene (CH3CCCH3, X1A1g)
    42. C He,$ K Fujioka,$ A Nikolayev,$ L Zhao, S Doddipatla, V Azyazov, A Mebel,* R Sun,* R Kaiser,* Physical Chemistry Chemical Physics, 24, 578 (2022) (PDF)

    2021

  42. Assessing the Intestinal Permeability of Small Molecule Drugs via Diffusion Motion on a Multi-dimensional Free Energy Surface
    43. A Shoji, C Kang, K Fujioka, J Rose, R Sun,* Journal of Chemical Theory and Computation, 18, 503 (2021) (PDF)
  43. A Chemical Dynamics Study of the HCl + HCl+ Reaction
    44. Y Luo, T Kreuscher, C Kang, W Hase, KM Weitzel,* R Sun,* International Journal of Mass Spectrometry, 462, 116515 (2021) (PDF)
  44. Molecular Dynamics Study of the Interaction between the N-terminal of α-Synuclein and a Lipid Bilayer Mimicking Synaptic Vesicles
    45. C Kang, R Sun,* The Journal of Physical Chemistry B, 125, 1036 (2021) (PDF)

    2020

  45. A Chemical Dynamics Study on the Gas-phase Formation of Triplet and Singlet C5H2 Carbenes
    46. C He,$ G Galimova,$ Y Luo,$ L Zhao, A Eckhardt, R Sun,* A Mebel,* R Kaiser,* Proceedings of the National Academy of Sciences, 117, 30142 (2020) (PDF)
  46. Theoretical Study of the Dynamics of the HBr+ + CO2 → HOCO+ + Br Reaction
    47. Y Luo, K Fujioka, A Shoji, WL Hase, KM Weitzel, R Sun,* The Journal of Physical Chemistry A, 124, 9119 (2020) (PDF)
  47. A Chemical Dynamics Study on the Gas Phase Formation of Thioformaldehyde (H2CS) and its Thiohydroxycarbene Isomer (HCSH)
    48. S Doddipatla, C He, R Kaiser,* Y Luo, R Sun,* G Galimova, A Mebel,* T Millar,* Proceedings of the National Academy of Sciences, 117, 22712 (2020) (PDF)
  48. 6-Deoxy- and 11-Hydroxy-Tolypodiols: Meroterpenoids from the Cyanobacterium HT-58-2
    49. J Gurr, T O'Donnell, Y Luo, W Yoshida, M Hall, A Mayer, R Sun, P Williams,* Journal of Natural Products, 83, 1691 (2020) (PDF)

    2019

  49. Correlation between the Velocity Scattering Angle and Product Relative Translational Energy for SN2 Reactions. Comparison of Experiments and Direct Dynamics Simulations
    50. J Xie, J Zhang, R Sun, R Wester, W Hase,* International Journal of Mass Spectrometry, 438, 115 (2019) (PDF)
  50. Characterization of Leptazolines A-D, Polar Oxazolines from the Cyanobacterium Leptolyngbya sp., Reveals a Glitch with the "Willoughby-Hoye" Scripts for Calculating NMR Chemical Shifts
    51. J Neupane, R Neupane, Y Luo, W Yoshida, R Sun, P Williams,* Organic Letters, 21, 8449 (2019) (PDF)
  51. Mycolactone Toxin Membrane Permeation: Atomistic versus Coarse-Grained MARTINI simulations
    52. F Aydin, R Sun, JMJ Swanson,* Biophysical Journal 117, 87 (2019) (PDF)
  52. Theoretical Study of the Potential Energy Profile of the HBr+ + CO2 → HOCO+ + Br Reaction.
    53. A Shoji, D Schanzenbach, R Merrill, J Zhang, L Yang, R Sun,* The Journal of Physical Chemistry A, 123, 9791 (2019) (PDF)

    2018

  53. Molecular transport through membranes: Accurate permeability coefficients from multidimensional potentials of mean force and local diffusion constants
    54. R Sun, Y Han, JMJ Swanson, JS Tan, JP Rose, GA Voth,* The Journal of Chemical Physics 149, 072310 (2018) (PDF)

    Prior to Joining University of Hawaii

  54. Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics
    55. R Sun, O Sode, JF Dama, GA Voth,* Journal of Chemical Theory and Computation 13, 2332 (2017) (PDF)
  55. Indirect Dynamics in SN2@N: Insight into the Influence of Central Atoms
    56. X Liu, C Zhao, L Yang,* J Zhang,* R Sun, Physical Chemistry Chemical Physics 19, 22691 (2017) (PDF)
  56. Transition-tempered Metadynamics is a Promising Tool for Studying the Permeation of Drug-like Molecules through Membranes
    57. R Sun, JF Dama, JS Tan, JP Rose, GA Voth. Journal of Chemical Theory and Computation 12, 5157 (2016) (PDF)
  57. Theoretical Studies on F- + NH2Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen
    58. X Liu, J Zhang, L Yang, R Sun. The Journal of Physical Chemistry A 120, 3740 (2016) (PDF)
  58. Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust on-the-fly Bias Domain Restriction
    59. JF Dama, GM Hocky, R Sun, GA Voth. Journal of Chemical Theory and Computation 11, 5638 (2015) (PDF)
  59. Potential Energy Surfaces for the HBr+ + CO2 → HOCO+ + Br reaction in the HBr+ 2Π3/2 and 2Π1/2 spin-orbit states
    60. R Sun, G Granucci, AK Paul, M Siebert, HJ Liang, G Cheong, WL Hase, M Persico. The Journal of Chemical Physics 142, 104302 (2015) (PDF)
  60. The F- + CH3I → FCH3 + I- Entrance Channel Potential Energy Surface: Comparison of Electronic Structure Methods
    61. R Sun, J Xie, J Zhang, WL Hase. International Journal of Mass Spectrometry 377, 222 (2015) (PDF)
  61. Direct Dynamics Simulation of Dissociation of the [CH3--I--OH]- Ion-Molecule Complex
    62. J Xie, M McClellan, R Sun, SC Kohale, N Govind, WL Hase. The Journal of Physical Chemistry A 119, 817 (2015) (PDF)
  62. Comparison of Direct Dynamics Simulations with Different Electronic Structure Methods. F-+ CH3I with MP2 and DFT/B97-1
    63. R Sun, CJ Davda, J Zhang, WL Hase. Physical Chemistry Chemical Physics 17, 2589 (2015) (PDF)
  63. A Unified Model for Simulating Liquid and Gas Phase, Intermolecular Energy Transfer: N2 + C6F6 Collisions
    64. AK Paul, SC Kohale, S Pratihar, R Sun, SW North, WL Hase. The Journal of Chemical Physics 140, 194103 (2014) (PDF)
  64. Direct Dynamics Simulation of the Activation and Dissociation of 1,5-dinitrobiuret (HDNB)
    65. R Sun, MR Siebert, L Xu, SD Chambreau, GL Vaghjiani, H Lischka, J Liu, WL Hase. The Journal of Physical Chemistry A 118, 2228 (2014) (PDF)
  65. The VENUS/NWChem Software Package. Tight Coupling Between Chemical Dynamics Simulations and Electronic Structure Theory
    66. U Lourderaj, R Sun, SC Kohale, GL Barnes, WA de Jong, TL Windus, WL Hase. Computer Physics Communications 185, 1074 (2014) (PDF)
  66. Models for Intrinsic Non-RRKM Dynamics. Decomposition of the SN2 Intermediate [Cl-CH3Br]-
    67. M Paranjothy, R Sun, AK Paul, WL Hase. Zeitschrift fur Physikalische Chemie 227, 1361 (2013) (PDF)
  67. Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction
    68. L Yang, D Tunega, L Xu, N Govind, R Sun, R Taylor, H Lischka, WA DeJong, WL Hase. The Journal of Physical Chemistry C 117, 17613 (2013) (PDF)
  68. Direct Chemical Dynamics Simulations: Coupling of Classical and Quasiclassical Trajectories with Electronic Structure Theory
    69. M Paranjothy, R Sun, Y Zhuang, WL Hase. Wiley Interdisciplinary Reviews: Computational Molecular Science 3, 296 (2013) (PDF)
  69. Direct Dynamics Simulations of the Product Channels and Atomistic Mechanisms for the OH- + CH3I Reaction. Comparison with Experiment
    70. J Xie, R Sun, MR Siebert, R Otto, R Wester, WL Hase. The Journal of Physical Chemistry A 117, 7162 (2013) (PDF)
  70. Simulation Studies of the Cl- + CH3I SN2 Nucleophilic Substitution Reaction: Comparison with Ion Imaging Experiments
    71. J Zhang, U Lourderaj, R Sun, J Mikosch, R Wester, WL Hase. The Journal of Chemical Physics 138, 114309.(2013) (PDF)
  71. Indirect Dynamics in a Highly Exoergic Substitution Reaction
    72. J Mikosch, J Zhang, S Trippel, C Eichhorn, R Otto, R Sun, WA De Jong, M Weidemuller, WL Hase, R Wester. Journal of the American Chemical Society 135, 4250 (2013) (PDF)
  72. Direct Dynamics Simulation of Dioxetane Formation and Decomposition via the Singlet .O-O-CH2-CH2. Biradical: Non-RRKM Dynamics
    73. R Sun, K Park, WA De Jong, H Lischka, TL Windus, WL Hase. The Journal of Chemical Physics 137, 044305 (2012) (PDF)
  73. Direct Dynamics Determination of the Reaction Pathways for Decomposition of the Cross-linked Epoxy Resin Constituent CH3NHCHCHCH3
    74. L Yang, R Sun, WL Hase. Computational and Theoretical Chemistry 990, 62 (2012) (PDF)
  74. Gas-phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: role of Enzymatic Steering in Abietic Acid Biosynthesis
    75. MR Siebert, P Manikandan, R Sun, DJ Tantillo, WL Hase. Journal of Chemical Theory and Computation 8, 1212 (2012) (PDF)
  75. Use of Direct Dynamics Simulations to Determine Unimolecular Reaction Paths and Arrhenius Parameters for Large Molecules
    76. L Yang, R Sun, WL Hase. Journal of Chemical Theory and Computation 7, 3478 (2011) (PDF)