Publications

Prof. Bryan M. Wong: h-index = 58, citations = 11,335

For the most up-to-date listing of publications, please see Prof. Wong’s Google Scholar Citations profile.

    1. José M. Rodríguez-Borbón, Xian Wang, Adrián P. Diéguez, Khaled Z. Ibrahim, and Bryan M. Wong*
      “VAN-DAMME: GPU-Accelerated and Symmetry-Assisted Quantum Optimal Control of Multi-Qubit Systems.”
      Computer Physics Communications, accepted, in press (2025).
    2. Gabriel S. Phun and Bryan M. Wong*
      “Comment on “Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy”.”
      Journal of Physical Chemistry Letters, 15, 11415–11418 (2024). [pdf]
      – Featured as a cover for the November 14, 2024 issue of the Journal of Physical Chemistry Letters (Volume 15, Issue 45). [jpg]
    3. Min Choi, Mahmut Sait Okyay, Adrian Perez Dieguez, Mauro Del Ben, Khaled Z. Ibrahim, and Bryan M. Wong*
      “QRCODE: Massively Parallelized Real-Time Time-Dependent Density Functional Theory for Periodic Systems.”
      Computer Physics Communications, 305, 109349 (2024). [pdf]
    4. Tianjie Zhao, Sheng Wang, Chaojun Ouyang, Min Chen, Chenying Liu, Jin Zhang, Long Yu, Fei Wang, Yong Xie, Jun Li, Fang Wang, Sabine Grunwald, Bryan M. Wong, Fan Zhang, Zhen Qian, Yongjun Xu, Chengqing Yu, Wei Han, Tao Sun, Zezhi Shao, Tangwen Qian, Zhao Chen, Jiangyuan Zeng, Huai Zhang, Husi Letu, Bing Zhang, Li Wang, Lei Luo, Chong Shi, Hongjun Su, Hongsheng Zhang, Shuai Yin, Ni Huang, Wei Zhao, Nan Li, Chaolei Zheng, Yang Zhou, Changping Huang, Defeng Feng, Qingsong Xu, Yan Wu, Danfeng Hong, Zhenyu Wang, Yinyi Lin, Tangtang Zhang, Prashant Kumar, Antonio Plaza, Jocelyn Chanussot, Jiabao Zhang, Jiancheng Shi, and Lizhe Wang
      “Artificial Intelligence for Geoscience: Progress, Challenges, and Perspectives.”
      The Innovation, 5, 100691 (2024). [pdf]
    5. Adrian P. Dieguez, Min Choi, Mahmut Okyay, Mauro Del Ben, Bryan M. Wong, and Khaled Z. Ibrahim
      “Cost-Effective Methodology for Complex Tuning Searches in HPC: Navigating Interdependencies and Dimensionality.”
      2024 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), 792–801 (2024). [pdf]
    6. Minseok Kim, Sohag Biswas, Isabel Barraza Alvarez, Phillip Christopher*, Bryan M. Wong*, and Lorenzo Mangolini*
      “Nonthermal Plasma Activation of Adsorbates: The Case of CO on Pt.”
      JACS Au, 4, 2979–2988 (2024). [pdf]
    7. Ruba Mohammad Alauwaji, Hassen Dakhlaoui, Eman Algraphy, Fatih Ungan, and Bryan M. Wong*
      “Binding Energies and Optical Properties of Power-Exponential and Modified Gaussian Quantum Dots.”
      Molecules, 29, 3052 (2024). [pdf]
      – Selected by the editors to appear in the Two-Dimensional Materials: From Synthesis to Applications Special Issue of Molecules
    8. Sohag Biswas and Bryan M. Wong*
      “Diisopropyl Methylphosphonate and Sarin Decomposition on Pristine vs. Hydroxylated Alumina Surfaces: Mechanistic Predictions from Ab Initio Molecular Dynamics.”
      Journal of Physical Chemistry C, 128, 9875-9883 (2024). [pdf]
    9. Yuan Chen, Mahmut Sait Okyay, and Bryan M. Wong*
      “MISTER-T: An Open-Source Software Package for Quantum Optimal Control of Multi-Electron Systems on Arbitrary Geometries.”
      Computer Physics Communications, 302, 109248 (2024). [pdf]
      – Download the open-source “MISTER-T (Manipulating an Interacting System of Total Electrons in Real-Time)” software package here: MISTER-T
    10. Yuan Chen, Simon N. Sandhofer, and Bryan M. Wong*
      “SHORYUKEN: An Open-Source Software Package for Calculating Nonlocal Exchange Interactions in Nanowires.”
      Computer Physics Communications, 300, 109197 (2024). [pdf]
      – Download the open-source “SHORYUKEN (Streamlined High-level Operations in Real-space to Yield, Understand, and Keep Exchange in Nanowires)” software package here: SHORYUKEN
    11. Sohag Biswas, Xian Wang, and Bryan M. Wong*
      “A Review of Emerging Photoinduced Degradation Methods for Per- and Polyfluoroalkyl Substances in Water.”
      Current Opinion in Chemical Engineering, 44, 101017 (2024). [pdf]
      – Selected by the editors to appear in the Advanced Reduction Technologies for Environmental Applications Special Issue of Current Opinion in Chemical Engineering
    12. Fang Wang, Leilei Xiang, Kelvin Sze-Yin Leung, Martin Elsner, Ying Zhang, Yuming Guo, Bo Pan, Hongwen Sun, Taicheng An, Guangguo Ying, Bryan W. Brooks, Deyi Hou, Damian E. Helbling, Jianqiang Sun, Hao Qiu, Timothy M. Vogel, Wei Zhang, Yanzheng Gao, Myrna J. Simpson, Yi Luo, Scott X. Chang, Guanyong Su, Bryan M. Wong, Tzung-May Fu, Dong Zhu, Karl J. Jobst, Chengjun Ge, Frederic Coulon, Jean Damascene Harindintwali, Xiankui Zeng, Haijun Wang, Yuhao Fu, Zhong Wei, Rainer Lohmann, Changer Chen, Yang Song, Concepcion Sanchez-Cid, Yu Wang, Ali El-Naggar, Yiming Yao, Yanran Huang, Japhet Cheuk-Fung Law, Chenggang Gu, Huizhong Shen, Yanpeng Gao, Chao Qin, Hao Li, Tong Zhang, Natàlia Corcoll, Min Liu, Daniel S. Alessi, Hui Li, Kristian K. Brandt, Yolanda Pico, Cheng Gu, Jianhua Guo, Jianqiang Su, Philippe Corvini, Mao Ye, Teresa Rocha-Santos, Huan He, Yi Yang, Meiping Tong, Weina Zhang, Fidèle Suanon, Ferdi Brahushi, Zhenyu Wang, Syed A. Hashsham, Marko Virta, Qingbin Yuan, Gaofei Jiang, Louis A. Tremblay, Qingwei Bu, Jichun Wu, Willie Peijnenburg, Edward Topp, Xinde Cao, Xin Jiang, Minghui Zheng, Taolin Zhang, Yongming Luo, Lizhong Zhu, Xiangdong Li, Damià Barceló, Jianmin Chen, Baoshan Xing, Wulf Amelung, Zongwei Cai, Ravi Naidu, Qirong Shen, Janusz Pawliszyn, Yong-guan Zhu, Andreas Schaeffer, Matthias C. Rillig, Fengchang Wu, Gang Yu, and James M. Tiedje
      “Emerging Contaminants: A One Health Perspective.”
      The Innovation, 5, 100612 (2024). [pdf]
    13. Qazi Muhammad Saqib, Ishfaq Ahmad, Abdul Mannan, Javeed Mahmood, Shahid Ameen, Chandrashekhar S. Patil, Muhammad Noman, Jungmin Kim, Mahmut Sait Okyay, Swapnil R. Patil, Youngbin Ko, Hyuk-Jun Noh, Bryan M. Wong, BongSoo Kim, Jinho Bae, and Jong-Beom Baek
      “Triboelectric Energy Harvesting from Highly Conjugated Fused Aromatic Ladder Structure Under Extreme Environmental Conditions.”
      Advanced Materials, 36, 2311029 (2024). [pdf]
    14. Hassen Dakhlaoui, Walid Belhadj, Haykel Elabidi, Najla S. Al-Shameri, Fatih Ungan, and Bryan M. Wong*
      “Harnessing a Dielectric/Plasma Photonic Crystal as an Optical Microwave Filter: Role of Defect Layers and External Magnetic Fields.”
      Materials, 17, 559 (2024). [pdf]
      – Selected by the editors to appear in the Computational Modelling and Design of Novel Engineering Materials (Second Edition) Special Issue of Materials
    15. José M. Rodríguez-Borbón, Xian Wang, Adrian P. Diéguez, Khaled Z. Ibrahim, and Bryan M. Wong*
      “TRAVOLTA: GPU Acceleration and Algorithmic Improvements for Constructing Quantum Optimal Control Fields in Photo-Excited Systems.”
      Computer Physics Communications, 296, 109017 (2024). [pdf]
      – Download the open-source “TRAVOLTA (Terrific Refinements to Accelerate, Validate, and Optimize Large Time-dependent Algorithms)” software package here: TRAVOLTA
    16. Sohag Biswas and Bryan M. Wong*
      “Beyond Conventional Density Functional Theory: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances.”
      ACS ES&T Engineering, 62, 15278-15289 (2023). [pdf]
      – Featured as a cover for the January 12, 2024 issue of ACS ES&T Engineering (Volume 4, Issue 1). [jpg]
      – Selected by the editors to appear in the Advancing Environmental Research through Computational Modeling Special Issue of ACS ES&T Engineering
    17. Chaitanya B. Hiragond, Sohag Biswas, Niket S. Powar, Junho Lee, Eunhee Gong, Hwapyong Kim, Jin-Woo Jung, Chang-Hee Cho, Bryan M. Wong*, and Su-Il In*
      “Surface-Modified Ag@Ru-P25 for Photocatalytic CO2 Conversion with High Selectivity over CH4 Formation at the Solid–Gas Interface.”
      Carbon Energy, 6, e386 (2024). [pdf]
    18. Kaiming Ouyang, Vincent Tran, Jinyang Liu, Bryan M. Wong, and Zizhong Chen
      “KF K-means: A High Performance K-means Implementation using Kernel Fusion.”
      2023 IEEE International Conference on Big Data (BigData), 121-127 (2023). [pdf]
    19. Qiang Xu, Mauro Del Ben, Mahmut Sait Okyay, Min Choi, Khaled Z. Ibrahim, Bryan M. Wong*
      “Velocity-Gauge Real-Time Time-Dependent Density Functional Tight-Binding for Large-Scale Condensed Matter Systems.”
      Journal of Chemical Theory and Computation, 19, 7989-7997 (2023). [pdf]
      – Featured as a cover for the November 28, 2023 issue of the Journal of Chemical Theory and Computation (Volume 19, Issue 22). [jpg]
    20. Marjuka F. Lazin, Christian R. Shelton, Simon N. Sandhofer, and Bryan M. Wong
      “High-Dimensional Multi-fidelity Bayesian Optimization for Quantum Control.”
      Machine Learning: Science and Technology, 4, 045014 (2023). [pdf]
    21. Hassen Dakhlaoui, Walid Belhadj,* Haykel Elabidi, Fatih Ungan, and Bryan M. Wong*
      “GaAs Quantum Dot Confined with a Woods-Saxon Potential: Role of Structural Parameters on Binding Energy and Optical Absorption.”
      Inorganics, 11, 401 (2023). [pdf]
      – Selected by the editors to appear in the Advanced Inorganic Semiconductor Materials Special Issue of Inorganics
    22. Xian Wang*, Mahmut S. Okyay, Anshuman Kumar, and Bryan M. Wong*
      “Accelerating Quantum Optimal Control of Multi-Qubit Systems with Symmetry-Based Hamiltonian Transformations.”
      AVS Quantum Science, 5, 043801 (2023). [pdf]
      – Selected by the editors to appear in the Quantum Systems Far from Equilibrium Special Issue of AVS Quantum Science
      – Selected by the editors as a Feature Article in AVS Quantum Science
      – Featured as “Publications Highlights” in Beneath the AVS Surface (November 2023)
      – Download the open-source “Quantum Optimal Control of Multi-Qubit Systems” software package here: Quantum Optimal Control of Multi-Qubit Systems
    23. Yujia Zhai, Elisabeth Giem, Kai Zhao, Jinyang Liu, Jiajun Huang, Bryan M. Wong, Christian R. Shelton, and Zizhong Chen
      “FT-BLAS: A Fault Tolerant High Performance BLAS Implementation on x86 CPUs.”
      IEEE Transactions on Parallel and Distributed Systems, 34, 3207-3223 (2023). [pdf]
      – Download the open-source “FT-BLAS (Fault Tolerant Basic Linear Algebra Subprograms)” software package here: FT-BLAS
    24. Steve D. Yang, Zulfikhar A. Ali, and Bryan M. Wong*
      “FLUID-GPT (Fast Learning to Understand and Investigate Dynamics with a Generative Pre-Trained Transformer): Efficient Predictions of Particle Trajectories and Erosion.”
      Industrial & Engineering Chemistry Research, 62, 15278-15289 (2023). [pdf]
      – Featured as a cover for the September 20, 2023 issue of Industrial & Engineering Chemistry Research (Volume 62, Issue 37). [jpg]
      – Selected by the editors to appear in the Multiscale Modeling and Artificial Intelligence for Multiphase Flow Science Virtual Special Issue of Industrial & Engineering Chemistry Research
      – Download the open-source “FLUID-GPT (Fast Learning to Understand and Investigate Dynamics with a Generative Pre-Trained Transformer)” software package here: FLUID-GPT
    25. Seong-Wook Kim, Hyeonjung Jung, Mahmut Sait Okyay, Hyuk-Jun Noh, Sein Chung, Young Hyun Kim, Jong-Pil Jeon, Bryan M. Wong, Kilwon Cho, Jeong-Min Seo, Jung-Woo Yoo, and Jong-Beom Baek
      “Hexaazatriphenylene-Based Two-Dimensional Conductive Covalent Organic Framework with Anisotropic Charge Transfer.”
      Angewandte Chemie International Edition, 62, e20310560 (2023). [pdf]
      – Selected by the editors as a Very Important Paper
    26. Zulfikhar A. Ali,* Sharma S. R. K. C. Yamijala,* and Bryan M. Wong*
      “A Review of Emerging Photoinduced Degradation Methods for Per- and Polyfluoroalkyl Substances in Water.”
      Current Opinion in Chemical Engineering, 41, 100947 (2023). [pdf]
      – Selected by the editors to appear in the PFAS Special Issue of Current Opinion in Chemical Engineering
    27. Hyuna Kwon, Zulfikhar A. Ali, and Bryan M. Wong*
      “Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations.”
      Journal of Physical Chemistry B, 127, 5755-5763 (2023). [pdf]
      – Featured as a cover for the July 6, 2023 issue of the Journal of Physical Chemistry B (Volume 127, Issue 26). [jpg]
      – Selected by the editors to appear in the Early-Career and Emerging Researchers in Physical Chemistry Volume 2 Virtual Special Issue of the Journal of Physical Chemistry
      – Featured as a “News Item” on the San Diego Supercomputer Center (SDSC) website (September 7, 2023)
    28. Shixun Wu, Yujia Zhai, Jinyang Liu, Jiajun Huang, Zizhe Jian, Bryan M. Wong, and Zizhong Chen
      “Anatomy of High-Performance GEMM with Online Fault Tolerance on GPUs.”
      ICS ’23: Proceedings of the 37th International Conference on Supercomputing, 360-372 (2023). [pdf]
      – Download the open-source “FT-SGEMM (Fault Tolerant Single-precision GEneral Matrix Multiplication)” software package here: FT-SGEMM
    29. Sohag Biswas and Bryan M. Wong*
      “Degradation of Perfluorooctanoic Acid on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations.”
      Environmental Science & Technology, 57, 6695-6702 (2023). [pdf]
    30. Nitumani Das, Ratul Paul, Sohag Biswas, Risov Das, Rupak Chatterjee, Asim Bhaumik, Sebastian C. Peter, Bryan M. Wong*, and John Mondal*
      “Photo-Responsive Signatures in Porous Organic Polymer Enable Visible-Light-Driven CO2 Photo-Fixation.”
      ACS Sustainable Chemistry & Engineering, 11, 2066-2078 (2023). [pdf]
    31. Anshuman Kumar, Pablo R. Arantes, Aakash Saha, Giulia Palermo, and Bryan M. Wong*
      “GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems.”
      Molecules, 28, 1277 (2023). [pdf]
      – Selected by the editors to appear in the Advances in the Theoretical and Computational Chemistry Special Issue of Molecules
    32. Kota Hanasaki, Zulfikhar A. Ali, Min Choi, Mauro Del Ben, and Bryan M. Wong*
      “Implementation of Real-Time TDDFT for Periodic Systems in the Open-Source PySCF Software Package.”
      Journal of Computational Chemistry, 44, 980-987 (2023). [pdf]
      – Featured as the front cover for the April 5, 2023 issue of Journal of Computational Chemistry (Volume 44, Issue 9). [pdf]
    33. Anshuman Kumar, Zulfikhar A. Ali, and Bryan M. Wong*
      “Efficient Predictions of Formation Energies and Convex Hulls from Density Functional Tight Binding Calculations.”
      Journal of Materials Science & Technology, 141, 236-244 (2023). [pdf]
    34. Hyuna Kwon, Zulfikhar A. Ali, and Bryan M. Wong*
      “Harnessing Semi-Supervised Machine Learning to Automatically Predict Bioactivities of Per- and Polyfluoroalkyl Substances (PFASs).”
      Environmental Science & Technology Letters, 10, 1017-1022 (2023). [pdf]
      – Featured as a cover for the November 14, 2023 issue of Environmental Science & Technology Letters (Volume 10, Issue 11). [jpg]
      – Selected by the editors to appear in the Data Science for Advancing Environmental Science, Engineering, and Technology Special Issue of Environmental Science & Technology Letters
      – Download the open-source “Semi-Supervised Machine Learning to Automatically Predict Bioactivities of PFASs” software package here: Semi-Supervised Machine Learning to Automatically Predict Bioactivities of PFASs
    35. Adrian P. Dieguez, Min Choi, Xinran Zhu, Bryan M. Wong, and Khaled Z. Ibrahim
      “ML-Based Performance Portability for Time-Dependent Density Functional Theory in HPC Environments.”
      2022 IEEE/ACM International Workshop on Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems (PMBS), 1-12 (2022). [pdf]
    36. Ratul Paul, Priyanka Kalita, Bryan M. Wong*, and John Mondal*
      “Progress and Outlook of Solar-Powered Biomass for Biorefineries: A Minireview.”
      Energy & Fuels, 36, 14573-14583 (2022). [pdf]
    37. Honglie Ning, Omar Mehio, Chao Lian, Xinwei Li, Eli Zoghlin, Preston Zhou, Bryan Cheng, Stephen D. Wilson, Bryan M. Wong, and David Hsieh
      “Light-Induced Weyl Semiconductor-to-Metal Transition Mediated by Peierls Instability.”
      Physica Review B, 106, 205118 (2022). [pdf]
    38. Minseok Kim, Sohag Biswas, Giorgio Nava, Bryan M. Wong*, and Lorenzo Mangolini*
      “Reduced Energy Cost of Ammonia Synthesis via RF Plasma Pulsing.”
      ACS Sustainable Chemistry & Engineering, 10, 15135-15147 (2022). [pdf]
    39. Bishal Boro, Paramita Koley, Hui Ling Tan, Sohag Biswas, Ratul Paul, Suresh Bhargava, Wen Liu, Bryan M. Wong*, and John Mondal*
      “Influence of Intrinsic Nanocore Environment in Pd-Metalated Porous Organic Polymer for Catalytic Bio-Mass Derived Furfural Upgrading.”
      ACS Applied Nanomaterials, 5, 14706-14721 (2022). [pdf]
    40. Yuanqi Gao, Xian Wang, Nanpeng Yu, and Bryan M. Wong*
      “Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics.”
      Physical Chemistry Chemical Physics, 24, 24012-24020 (2022). [pdf]
      – Featured as the front cover for the October 21, 2022 issue of Physical Chemistry Chemical Physics (Volume 24, Issue 39). [pdf]
      – Selected by the editors to appear in the Insightful Machine Learning for Physical Chemistry Themed Collection of Physical Chemistry Chemical Physics
      – Selected by the editors to appear in the 2022 PCCP HOT Articles Themed Collection of Physical Chemistry Chemical Physics as a “hottest work published in PCCP”
    41. Bishal Boro, Mrinal K. Adak, Sohag Biswas, Chitra Sarkar, Yogendra Nailwal, Abhijit Shrotri, Biswarup Chakraborty*, Bryan M. Wong*, and John Mondal*
      “Electrocatalytic Water Oxidation Performance in an Extended Porous Organic Framework with a Covalent Alliance of Distinct Ru-Sites.”
      Nanoscale, 14, 7621-7633 (2022). [pdf]
    42. Sohag Biswas, Sharma S. R. K. C. Yamijala, and Bryan M. Wong*
      “Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations.”
      Environmental Science & Technology, 56, 8167-8175 (2022). [pdf]
      – Featured as a cover for the June 21, 2022 issue of the Environmental Science & Technology (Volume 56, Issue 12). [jpg]
    43. Zhen Liu, M. Belén Oviedo, Bryan M. Wong, and Christine M. Aikens
      “Plasmon-Induced Excitation Energy Transfer in Silver Nanoparticle Dimers: A Real-Time TDDFTB Investigation.”
      Journal of Chemical Physics, 156, 154705 (2022). [pdf]
      – Selected by the editors to appear in the Advances in Modeling Plasmonic Systems Special Topic of the Journal of Chemical Physics
    44. Steve D. Yang, Zulfikhar A. Ali, Hyuna Kwon, and Bryan M. Wong*
      “Predicting Complex Erosion Profiles in Steam Distribution Headers with Convolutional and Recurrent Neural Networks.”
      Industrial & Engineering Chemistry Research, 61, 8520-8529 (2022). [pdf]
      – Selected by the editors to appear in the Machine Learning and Data Science in Chemical Engineering Special Issue of Industrial & Engineering Chemistry Research
      – Download the open-source “Computational Fluid Dynamics and Machine Learning” software package here: Computational Fluid Dynamics and Machine Learning
    45. Aishah AL-Naghmaisha, Hassen Dakhlaoui, Taher Ghrib, and Bryan M.Wong*
      “Effects of Magnetic, Electric, and Intense Laser Fields on the Optical Properties of AlGaAs/GaAs Quantum Wells for Terahertz Photodetectors.”
      Physica B: Condensed Matter, 635, 413838 (2022). [pdf]
    46. Pandeeswar Makam*, Sharma S. R. K. C. Yamijala, Venkata S. Bhadram, Linda J. W. Shimon, Bryan M. Wong*, and Ehud Gazit*
      “Single Amino Acid Bionanozyme for Environmental Remediation.”
      Nature Communications, 13, 1505 (2022). [pdf]
    47. Sharma S. R. K. C. Yamijala, M. Belén Oviedo, and Bryan M. Wong*
      “Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems.”
      Reviews in Computational Chemistry, 32, 45-79 (2022). [pdf]
    48. Cameron Chevalier and Bryan M. Wong*
      “HADOKEN: An Open-Source Software Package for Predicting Electron Confinement Effects in Various Nanowire Geometries and Configurations.”
      Computer Physics Communications, 274, 108299 (2022). [pdf]
      – Download the open-source “HADOKEN (High-level Algorithms to Design, Optimize, and Keep Electrons in Nanowires)” software package here: HADOKEN
    49. Prithwish Biswas, Pankaj Ghildiyal, Hyuna Kwon, Haiyang Wang, Zaira Alibay, Feiyu Xu, Yujie Wang, Bryan M. Wong, and Michael R. Zachariah
      “Rerouting Pathways of Solid-State Ammonia Borane Energy Release.”
      Journal of Physical Chemistry C, 126, 48-57 (2022). [pdf]
    50. Sujan Mondal, Niket S. Powar, Ratul Paul, Hyuna Kwon, Nitumani Das, Bryan M. Wong*, Su-Il In*, and John Mondal*
      “Nanoarchitectonics of Metal-Free Porous Polyketone as Photocatalytic Assemblies for Artificial Photosynthesis.”
      ACS Applied Materials & Interfaces, 14, 771-783 (2022). [pdf]
    51. Sharma S. R. K. C. Yamijala, Ravindra Shinde, Kota Hanasaki, Zulfikhar A. Ali, and Bryan M. Wong*
      “Photo-Induced Degradation of PFASs: Excited-State Mechanisms from Real-Time Time-Dependent Density Functional Theory.”
      Journal of Hazardous Materials, 423, 127026 (2022). [pdf]
      – Featured as a “News Item” on the San Diego Supercomputer Center (SDSC) website (November 5, 2021)
      – Featured as a “Science Success Story” on the Extreme Science and Engineering Discovery Environment (XSEDE) website (November 9, 2021)
      – Featured in HPCwire (November 11, 2021)
      – Featured as “The Daily DUG” in DUG (December 11, 2021)
    52. Xuezhi Ma, Qiushi Liu, Ning Yu, Da Xu, Sanggon Kim, Zebin Liu, Kaili Jiang, Bryan M. Wong, Ruoxue Yan, and Ming Liu
      “6 nm Super-Resolution Optical Transmission and Scattering Spectroscopic Imaging of Carbon Nanotubes Using a Nanometer-Scale White Light Source.”
      Nature Communications, 12, 6868 (2021). [pdf]
      – Featured as a “News Release” in EurekAlert! (November 25, 2021)
      – Featured in Engineering and Technology (November 25, 2021)
      – Featured as “Science” in New Atlas (November 25, 2021)
      – Featured as “Science” in Interesting Engineering (November 28, 2021)
      – Featured as a “Research Update” in physicsworld.com (December 15, 2021)
    53. Sohag Biswas and Bryan M. Wong*
      “High-Temperature Decomposition of Diisopropyl Methylphosphonate on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics.”
      Journal of Physical Chemistry C, 125, 21922-21932 (2021). [pdf]
    54. Shifa Zhong, Kai Zhang, Majid Bagheri, Joel G. Burken, April Gu, Baikun Li, Samuel Ma, Babetta Louise Marrone, Joshua Schrier, Wei Shi, Haoyue Tan, Tianbao Wang, Bryan M. Wong, Zhiyong Ren, Xu Wang, Xusheng Xiao, Xiong Yu, Junjie Zhu, and Huichun Zhang
      “Machine Learning – New Ideas and Tools in Environmental Science and Engineering.”
      Environmental Science & Technology, 55, 12741-12754 (2021). [pdf]
      – Featured as a cover for the October 5, 2021 issue of Environmental Science & Technology (Volume 55, Issue 19). [jpg]
    55. Hassen Dakhlaoui, Shaffa Almansour, Walid Belhadj, and Bryan M. Wong*
      “Modulating the Conductance in Graphene Nanoribbons with Multi-Barriers Under an Applied Voltage.”
      Results in Physics, 27, 104505 (2021). [pdf]
    56. Hassen Dakhlaoui, Walid Belhadj, and Bryan M. Wong*
      “Quantum Tunneling Mechanisms in Monolayer Graphene Modulated by Multiple Electrostatic Barriers.”
      Results in Physics, 26, 104403 (2021). [pdf]
    57. Jose M. Rodriguez Borbon*, Junjie Huang*, Bryan M. Wong*, and Walid Najjar*
      “Acceleration of Parallel-Blocked QR Decomposition of Tall-and-Skinny Matrices on FPGAs.”
      ACM Transactions on Architecture and Code Optimization, 18, 27 (2021). [pdf]
    58. Sharma S. R. K. C. Yamijala, Hyuna Kwon, Juchen Guo*, and Bryan M. Wong*
      “Stability of Calcium Ion Battery Electrolytes: Predictions from Large-Scale Ab Initio Molecular Dynamics Simulations.”
      ACS Applied Materials & Interfaces, 13, 13114-13122 (2021). [pdf]
    59. Sohag Biswas and Bryan M. Wong*
      “Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics.”
      Journal of Molecular Liquids, 330, 115624 (2021). [pdf]
    60. Ravindra Shinde, Sharma S. R. K. C. Yamijala, and Bryan M. Wong*
      “Improved Band Gaps and Structural Properties from Wannier-Fermi-Löwdin Self-Interaction Corrections for Periodic Systems.”
      Journal of Physics: Condensed Matter, 33, 115501 (2021). [pdf]
    61. Akber Raza, Chengkuan Hong, Xian Wang, Anshuman Kumar, Christian R. Shelton, and Bryan M. Wong*
      “NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems.”
      Computer Physics Communications, 258, 107541 (2021). [pdf]
      – Download the open-source “NIC-CAGE (Novel Implementation of Constrained Calculations for Automated Generation of Excitations)” software package here: NIC-CAGE
    62. Sharma S. R. K. C. Yamijala, Giorgio Nava, Zulfikhar A. Ali, Davide Beretta, Bryan M. Wong*, and Lorenzo Mangolini*
      “Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab Initio Molecular Dynamics.”
      Journal of Physical Chemistry Letters, 11, 10469-10475 (2020). [pdf]
      – Selected by the editors to appear in the Recent Advances in Plasma Catalysis Virtual Issue for “fundamental plasma/surface characterizations to applied research on chemical transformations and catalyst synthesis”
    63. Sohag Biswas, Hyuna Kwon, Kelley C. Barsanti, Nanna Myllys, James N. Smith, and Bryan M. Wong*
      “Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments.”
      Physical Chemistry Chemical Physics, 22, 26265-26277 (2020). [pdf]
    64. Xian Wang, Anshuman Kumar, Christian R. Shelton, and Bryan M. Wong*
      “Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields.”
      Physical Chemistry Chemical Physics, 22, 22889-22899 (2020). [pdf]
      – Featured as the front cover for the October 28, 2020 issue of Physical Chemistry Chemical Physics (Volume 22, Issue 40). [pdf]
      – Selected by the editors to appear in the Emerging AI Approaches in Physical Chemistry Themed Collection of Physical Chemistry Chemical Physics
    65. Unnati Rao, Yiming Su, Chia Miang Khor, Bongyeon Jung, Shengcun Ma, David M. Cwiertny, Bryan M. Wong, and David Jassby
      “Structural Dependence of Reductive Defluorination of Linear PFAS Compounds in a UV/Electrochemical System.”
      Environmental Science & Technology, 54, 10668-10677 (2020). [pdf]
    66. Giriraj Jnawali, Yuan Xiang, Samuel M. Linser, Iraj Abbasian Shojaei, Ruoxing Wang, Gang Qiu, Chao Lian, Bryan M. Wong, Wenzhuo Wu, Peide D. Ye, Yongsheng Leng, Howard E. Jackson, and Leigh M. Smith
      “Ultrafast Photoinduced Band Splitting and Carrier Dynamics in Chiral Tellurium Nanosheets.”
      Nature Communications, 11, 3991 (2020). [pdf]
    67. Bryan Kudisch, Margherita Maiuri, Luca Moretti, Maria B. Oviedo, Leon Wang, Daniel G. Oblinsky, Robert K. Prud’homme, Bryan M. Wong, Stephen A. McGill, and Gregory D. Scholes
      “Ring Currents Modulate Optoelectronic Properties of Aromatic Chromophores at 25 T.”
      Proceedings of the National Academy of Sciences of the United States of America, 117, 11289-11298 (2020). [pdf]
      – Featured as “Chemistry News” in Phys.org (May 4, 2020)
    68. Md Mhahabubur Rhaman, Mohammad H. Hasan, Zulfikhar A. Ali, Douglas R. Powell, Ritesh Tandon*, Bryan M. Wong*, and Md. Alamgir Hossain*
      “Charge-Density Induced Discrimination of Halides with a Rigid Dinuclear Copper(II) Complex.”
      Molecular Systems Design & Engineering, 5, 996-1002 (2020). [pdf]
    69. José M. Rodríguez-Borbón, Amin Kalantar, Sharma S. R. K. C. Yamijala, M. Belén Oviedo, Walid Najjar, and Bryan M. Wong*
      “Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations.”
      Journal of Chemical Theory and Computation, 16, 2085-2098 (2020). [pdf]
      – Featured as a cover for the April 14, 2020 issue of the Journal of Chemical Theory and Computation (Volume 16, Issue 4). [jpg]
    70. Anshuman Kumar, Siobhan E. Toal, David DiGuiseppi, Reinhard Schweitzer-Stenner*, and Bryan M. Wong*
      “Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT Calculations.”
      Journal of Physical Chemistry B, 124, 2579-2590 (2020). [pdf]
    71. Fredy W. Aquino, Ravindra Shinde, and Bryan M. Wong*
      “Fractional Occupation Numbers and Self‐Interaction Correction‐Scaling Methods with the Fermi‐Löwdin Orbital Self‐Interaction Correction Approach.”
      Journal of Computational Chemistry, 41, 1200-1208 (2020). [pdf]
      – Featured as the front cover for the May 5, 2020 issue of the Journal of Computational Chemistry (Volume 41, Issue 12). [pdf]
    72. Michael J. Bentel, Yaochun Yu, Lihua Xu, Hyuna Kwon, Zhong Li, Bryan M. Wong, Yujie Men, and Jinyong Liu
      “Degradation of Perfluoroalkyl Ether Carboxylic Acids with Hydrated Electrons: Structure–Reactivity Relationships and Environmental Implications.”
      Environmental Science & Technology, 54, 2489-2499 (2020). [pdf]
      – Selected by the editors as an ACS Editors’ Choice as “new research of importance to the global scientific community”
    73. Sharma S. R. K. C. Yamijala, Ravindra Shinde, and Bryan M. Wong*
      “Real-Time Degradation Dynamics of Hydrated Per- and Polyfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons.”
      Physical Chemistry Chemical Physics, 22, 6804-6808 (2020). [pdf]
      – Featured as the front cover for the April 7, 2020 issue of Physical Chemistry Chemical Physics (Volume 22, Issue 13). [pdf]
      – Selected by the editors to appear in the 2020 PCCP HOT Articles Themed Collection of Physical Chemistry Chemical Physics as a “hottest work published in PCCP”
      – Featured as “News” in Chemistry World (February 13, 2020)
      – Featured as “Chemistry News” in Phys.org (March 11, 2020)
      – Featured in Medium (March 23, 2020)
    74. Chao Lian, Zulfikhar A. Ali, and Bryan M. Wong*
      “Charge Density Wave Hampers Exciton Condensation in 1T-TiSe2.”
      Physical Review B, 100, 205423 (2019)      . [pdf]
      – Selected by the editors as a Physical Review B Editors’ Suggestion as one of “a small number of PRB papers that the editors and referees find of particular interest, importance, or clarity.”
    75. Pandeeswar Makam, Sharma S. R. K. C. Yamijala, Kai Tao, Linda J. W. Shimon, David S. Eisenberg, Michael R. Sawaya, Bryan M. Wong, and Ehud Gazit
      “Non-Proteinaceous Hydrolase Comprised of a Phenylalanine Metallo-Supramolecular Amyloid-Like Structure.”
      Nature Catalysis, 2, 977-985 (2019). [pdf]
      – Featured as “News and Views” in the September 2019 issue of Nature Catalysis (Volume 2, Number 9). [pdf]
    76. Sharma S. R. K. C. Yamijala, Zulfikhar A. Ali, and Bryan M. Wong*
      “Acceleration vs. Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics.”
      Journal of Physical Chemistry C, 123, 25113-25120 (2019). [pdf]
      – Featured as a cover for the October 17, 2019 issue of the Journal of Physical Chemistry C (Volume 123, Issue 41). [jpg]
    77. Akber Raza, Sharmistha Bardhan, Lihua Xu, Sharma S. R. K. C. Yamijala, Chao Lian, Hyuna Kwon, and Bryan M. Wong*
      “A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal.”
      Environmental Science & Technology Letters, 6, 624-629 (2019). [pdf]
      – Featured as a cover for the October 8, 2019 issue of Environmental Science & Technology Letters (Volume 6, Issue 10). [jpg]
      – Selected by the editors to appear in the AI/Machine Learning in Environmental Science and Technology Virtual Issue that “capture some of the breadth, depth, and influence that data science has already enabled in environmental and chemical research”
      – Download the open-source “PFAS Carbon-Fluorine Bond Descriptors” software package here: PFAS Carbon-Fluorine Bond Descriptors
    78. Xiaoyu Wen, Yuhang Liu, Ankur Jadhav, Jian Zhang, Dan Borchardt, Jiayan Shi, Bryan M. Wong, Biplab Sanyal, Robert J. Messinger, and Juchen Guo
      “Materials Compatibility in Rechargeable Aluminum Batteries: Chemical and Electrochemical Properties between Vanadium Pentoxide and Chloroaluminate Ionic Liquids.”
      Chemistry of Materials, 31, 7238-7247 (2019). [pdf]
    79. Yiming Su, Unnati Rao, Chia Miang Khor, Madeline G. Jensen, Lynn M. Teesch, Bryan M. Wong, David M. Cwiertny, and David Jassby
      “Potential-Driven Electron Transfer Lowers the Dissociation Energy of the C–F Bond and Facilitates Reductive Defluorination of Perfluorooctane Sulfonate (PFOS).”
      ACS Applied Materials & Interfaces, 11, 33913-33922 (2019). [pdf]
    80. Alejandro Alvarez Barragan, Sergei Hanukovich, Krassimir Bozhilov, Sharma S. R. K. C. Yamijala, Bryan M. Wong, Phillip Christopher, and Lorenzo Mangolini
      “Photochemistry of Plasmonic Titanium Nitride Nanocrystals.”
      Journal of Physical Chemistry C, 123, 21796-21804 (2019). [pdf]
    81. Chao Lian, Zulfikhar A. Ali, Hyuna Kwon, and Bryan M. Wong*
      “Indirect but Efficient: Laser-Excited Electrons Can Drive Ultrafast Polarization Switching in Ferroelectric Materials.”
      Journal of Physical Chemistry Letters, 10, 3402-3407 (2019). [pdf]
      – Featured as a cover for the June 20, 2019 issue of the Journal of Physical Chemistry Letters (Volume 10, Issue 12). [jpg]
    82. Jon M. Matxain, Jesus M. Ugalde, Vladimiro Mujica, Sarah I. Allec, Bryan M. Wong, and David Casanova
      “Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon‐Sulfur [n]Helicenes.”
      ChemPhotoChem, 3, 770-777 (2019). [pdf]
      – Selected by the editors to appear in the Computational Photochemistry Special Issue of ChemPhotoChem
    83. Sabrina Chee, Nanna Myllys, Kelley C. Barsanti, Bryan M. Wong, and James N. Smith
      “An Experimental and Modeling Study of Nanoparticle Formation and Growth from Dimethylamine and Nitric Acid.”
      Journal of Physical Chemistry A, 123, 5640-5648 (2019). [pdf]
    84. A. E. London, H. Chen, M. A. Sabuj, J. Tropp, M. Saghayezhian, N. Eedugurala, B. A. Zhang, Y. Liu, X. Gu, B. M. Wong, N. Rai, M. K. Bowman, and J. D. Azoulay
      “A High-Spin Ground-State Donor-Acceptor Conjugated Polymer.”
      Science Advances, 5, eaav2336 (2019). [pdf]
    85. Mingguang Chen, Wangxiang Li, Anshuman Kumar, Guanghui Li, Mikhail E. Itkis, Bryan M. Wong*, and Elena Bekyarova*
      “Covalent Atomic Bridges Enable Unidirectional Enhancement of Electronic Transport in Aligned Carbon Nanotubes.”
      ACS Applied Materials & Interfaces, 11, 19315-19323 (2019). [pdf]
    86. Anshuman Kumar, Reinhard Schweitzer-Stenner*, and Bryan M. Wong*
      “A New Interpretation of the Structure and Solvent Dependence of the Far UV Circular Dichroism Spectrum of Short Oligopeptides.”
      Chemical Communications, 55, 5701-5704 (2019). [pdf]
    87. Sarah I. Allec, Yijing Sun, Jianan Sun, Chia-en A. Chang*, and Bryan M. Wong*
      “Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems.”
      Journal of Chemical Theory and Computation, 15, 2807-2815 (2019). [pdf]
      – Featured as a cover for the May 14, 2019 issue of the Journal of Chemical Theory and Computation (Volume 15, Issue 5). [jpg]
    88. Michael J. Bentel, Yaochun Yu, Lihua Xu, Zhong Li, Bryan M. Wong, Yujie Men, and Jinyong Liu
      “Defluorination of Per- and Polyfluoroalkyl Substances (PFASs) with Hydrated Electrons: Structural Dependence and Implications to PFAS Remediation and Management.”
      Environmental Science & Technology, 53, 3718-3728 (2019). [pdf]
    89. Sarah I. Allec, Anshuman Kumar, and Bryan M. Wong*
      “Linear-Response and Real-Time, Time-Dependent Density Functional Theory for Predicting Optoelectronic Properties of Dye-Sensitized Solar Cells.”
      Dye Sensitized Solar Cell Mathematical Modelling, Optimization and Design, 171-201 (2019). [pdf]
    90. Zulfikhar A. Ali, Fredy W. Aquino, and Bryan M. Wong*
      “The Diamine Cation Is Not a Chemical Example of Where Density Functional Theory Fails.”
      Nature Communications, 9, 4733 (2018). [pdf]
    91. Fredy W. Aquino and Bryan M. Wong*
      “Additional Insights between Fermi-Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT.”
      Journal of Physical Chemistry Letters, 9, 6456-6462 (2018). [pdf]
    92. Yue Cao, Haiping Wu, Sarah I. Allec, Bryan M. Wong, Dai‐Scott Nguyen, and Chao Wang
      “A Highly Stretchy, Transparent Elastomer with the Capability to Automatically Self‐Heal Underwater.”
      Advanced Materials, 30, 1804602 (2018). [pdf]
    93. Lihua Xu, Anshuman Kumar, and Bryan M. Wong*
      “Linear Polarizabilities and Second Hyperpolarizabilities of Streptocyanines: Results from Broken-Symmetry DFT and New CCSD(T) Benchmarks.”
      Journal of Computational Chemistry, 39, 2350-2359 (2018). [pdf]
      – Featured as the front cover for the October 30, 2018 issue of the Journal of Computational Chemistry (Volume 39, Issue 28). [pdf]
    94. Chengyin Fu, M. Belén Oviedo, Yihan Zhu, Arthur v. Cresce, Kang Xu, Guanghui Li, Mikhail E. Itkis, Robert C. Haddon, Miaofang Chi, Yu Han, Bryan M. Wong*, and Juchen Guo*
      “Confined Lithium-Sulfur Reactions in Narrow-Diameter Carbon Nanotubes Reveal Enhanced Electrochemical Reactivity.”
      ACS Nano, 12, 9775-9784 (2018). [pdf]
    95. Margherita Maiuri, Maria B. Oviedo, Jacob C. Dean, Michael Bishop, Bryan Kudisch, Zi S. D. Toa, Bryan M. Wong, Stephen A. McGill, and Gregory D. Scholes
      “High Magnetic Field Detunes Vibronic Resonances in Photosynthetic Light Harvesting.”
      Journal of Physical Chemistry Letters, 9, 5548-5554 (2018). [pdf]
    96. Haihan Chen, Sabrina Chee, Michael J. Lawler, Kelley C. Barsanti, Bryan M. Wong, and James N. Smith
      “Size Resolved Chemical Composition of Nanoparticles from Reactions of Sulfuric Acid with Ammonia and Dimethylamine.”
      Aerosol Science and Technology, 52, 1120-1133 (2018). [pdf]
      – Part of the Aerosol Science and Technology Special Issue in Honor of Peter McMurry
    97. Niranjan V. Ilawe, M. Belén Oviedo, and Bryan M. Wong*
      “Effect of Quantum Tunneling on the Efficiency of Excitation Energy Transfer in Plasmonic Nanoparticle Chain Waveguides.”
      Journal of Materials Chemistry C, 6, 5857-5864 (2018). [pdf]
      – Featured as the inside front cover for the June 14, 2018 issue of Journal of Materials Chemistry C (Volume 48, Issue 69). [pdf]
      – Featured as a “Science Highlight” on the U. S. Department of Energy Office of Science website (February 9, 2019)
    98. Yongho Joo, Lifeng Huang, Naresh Eedugurala, Alexander E. London, Anshuman Kumar, Bryan M. Wong, Bryan W. Boudouris, and Jason D. Azoulay
      “Thermoelectric Performance of an Open-Shell Donor–Acceptor Conjugated Polymer Doped with a Radical-Containing Small Molecule.”
      Macromolecules, 51, 3886-3894 (2018). [pdf]
    99. Sashi Debnath, Connor J. Boyle, Dongming Zhou, Bryan M. Wong, Kevin R. Kittilstved, and D. Venkataraman
      “Persistent Radical Anion Polymers Based on Naphthalenediimide and a Vinylene Spacer.”
      RSC Advances, 8, 14760-14764 (2018). [pdf]
    100. Niranjan V. Ilawe, Reinhard Schweitzer-Stenner*, David DiGuiseppi, and Bryan M. Wong*
      “Is a Cross-β-sheet Structure of Low Molecular Weight Peptides Necessary for the Formation of Fibrils and Peptide Hydrogels?”
      Physical Chemistry Chemical Physics, 20, 18158-18168 (2018). [pdf]
      – Featured as the front cover for the July 21, 2018 issue of Physical Chemistry Chemical Physics (Volume 20, Issue 27). [pdf]
      – Selected by the handling editors/referees to appear in the 2018 PCCP HOT Articles Themed Collection of Physical Chemistry Chemical Physics as a “hottest work published in PCCP”
    101. Chengyin Fu, Lihua Xu, Fredy W. Aquino, Arthur v. Cresce, Mallory Gobet, Steven G. Greenbaum, Kang Xu, Bryan M. Wong*, and Juchen Guo*
      “Correlating Li+-Solvation Structure and Its Electrochemical Reaction Kinetics with Sulfur in Subnano Confinement.”
      Journal of Physical Chemistry Letters, 9, 1739-1745 (2018). [pdf]
    102. Dana B. Sulas, Alexander E. London, Lifeng Huang, Lihua Xu, Zhenghui Wu, Tse Nga Ng, Bryan M. Wong, Cody W. Schlenker, Jason D. Azoulay, Matthew Y. Sfeir
      “Preferential Charge Generation at Aggregate Sites in Narrow Band Gap Infrared Photoresponsive Polymer Semiconductors.”
      Advanced Optical Materials, 6, 1701138 (2018). [pdf]
    103. Wei Chen, Lipeng Sun, Zhiye Tang, Zulfikhar A. Ali, Bryan M. Wong*, and Chia-en A. Chang*
      “An MM and QM Study of Biomimetic Catalysis of Diels-Alder Reactions Using Cyclodextrins.”
      Catalysts, 8, 51 (2018). [pdf]
    104. Md Mhahabubur Rhaman, Mohammad H. Hasan, Azmain Alamgir, Lihua Xu, Douglas R. Powell, Bryan M. Wong*, Ritesh Tandon*, and Md. Alamgir Hossain*
      “Highly Selective and Sensitive Macrocycle-Based Dinuclear Foldamer for Fluorometric and Colorimetric Sensing of Citrate in Water.”
      Scientific Reports, 8, 286 (2018). [pdf]
    105. Lindsey N. Anderson, Fredy W. Aquino, Alexandra E. Raeber, Xi Chen, and Bryan M. Wong*
      “Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs. Dispersion.”
      Journal of Chemical Theory and Computation, 14, 180-190 (2018). [pdf]
    106. Austin Woodard, Lihua Xu, Alejandro A. Barragan, Giorgio Nava, Bryan M. Wong, and Lorenzo Mangolini
      “On the Non-Thermal Plasma Synthesis of Nickel Nanoparticles.”
      Plasma Processes and Polymers, 15, e1700104 (2018). [pdf]
    107. Maryam Emami Khansari, Mohammad H. Hasan, Corey R. Johnson, Nya A. Williams, Bryan M. Wong, Douglas R. Powell, Ritesh Tandon, and Md. Alamgir Hossain
      “Anion Complexation Studies of 3-Nitrophenyl-Substituted Tripodal Thiourea Receptor: A Naked-Eye Detection of Sulfate via Fluoride Displacement Assay.”
      ACS Omega, 2, 9057-9066 (2017). [pdf]
    108. Haiping Su, Chengyin Fu, Yifan Zhao, Donghui Long, Licheng Ling, Bryan M. Wong, Jun Lu, and Juchen Guo
      “Polycation Binders: An Effective Approach Toward Lithium Polysulfide Sequestration in Li–S Batteries.”
      ACS Energy Letters, 2, 2591-2597 (2017). [pdf]
    109. Shijie Sheng, Jia Fu, Bryan M. Wong, and Jianzhong Wu
      “Solvation Structure of Surface-Supported Amine Fragments: A Molecular Dynamics Study.”
      Journal of Physical Chemistry C, 121, 22156-22163 (2017). [pdf]
    110. Niranjan V. Ilawe, M. Belén Oviedo*, and Bryan M. Wong*
      “Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas.”
      Journal of Chemical Theory and Computation, 13, 3442-3454 (2017). [pdf]
    111. Lindsey N. Anderson, M. Belén Oviedo, and Bryan M. Wong*
      “Accurate Electron Affinities and Orbital Energies of Anions from a Non-Empirically Tuned Range-Separated Density Functional Theory Approach.”
      Journal of Chemical Theory and Computation, 13, 1656-1666 (2017). [pdf]
    112. Lifeng Huang, Alexander E. London, Benjamin A. Zhang, M. Belén Oviedo, Joshua Tropp, Weichuan Yao, Zhenghui Wu, Bryan M. Wong, Tse Nga Ng, and Jason D. Azoulay
      “Donor-Acceptor Polymers with Tunable Infrared Photoresponse.”
      Polymer Chemistry, 8, 2922-2930 (2017). [pdf]
      – Featured as the back cover for the May 21, 2017 issue of Polymer Chemistry (Volume 8, Issue 19). [pdf]
    113. Sangavi Pari, Inger A. Wang, Haizhou Liu, and Bryan M. Wong*
      “Sulfate Radical Oxidation of Aromatic Contaminants: A Detailed Assessment of Density Functional Theory and High-Level Quantum Chemical Methods.”
      Environmental Science: Processes & Impacts, 19, 395-404 (2017). [pdf]
      – Featured as the front cover for the March 2017 themed collection on QSARs and Computational Chemistry Methods in Environmental Chemical Sciences of Environmental Science: Processes & Impacts (Issue 3). [pdf]
      – Featured as one of the “top 10 most downloaded articles” in Environmental Science: Processes & Impacts in 2017
      – Featured as a “Science Highlight” on the U. S. Department of Energy Office of Science website (December 12, 2018)
    114. Alejandro Alvarez Barragan, Niranjan V. Ilawe, Lanlan Zhong, Bryan M. Wong, and Lorenzo Mangolini
      “A Non-Thermal Plasma Route to Plasmonic TiN Nanoparticles.”
      Journal of Physical Chemistry C, 121, 2316-2322 (2017). [pdf]
    115. Yue Cao, Timothy G. Morrissey, Eric Acome, Sarah I. Allec, Bryan M. Wong, Christoph Keplinger, and Chao Wang
      “A Transparent, Self-Healing, Highly Stretchable Ionic Conductor.”
      Advanced Materials, 29, 1605099 (2017). [pdf]
      – Featured as “News” in PhysOrg.com (December 25, 2016)
      – Featured in ScienceAlert (December 26, 2016)
      – Featured in R&D (December 28, 2016)
      – Featured as “Scientific Research” in Daily Breeze (January 1, 2017)
      – Featured as “Science & Technology Concentrates” in Chemical & Engineering News (January 2, 2017)
      – Featured in The University Herald (January 5, 2017)
      – Featured as “Tech” in The New York Post (April 5, 2017)
      – Featured in ASME.org (April 19, 2017)
    116. Tarunpreet Singh Virk, Niranjan V. Ilawe, Guoxian Zhang, Craig P. Yu, Bryan M. Wong, and Julian M. W. Chan
      “Sultam-Based Hetero[5]helicene: Synthesis, Structure, and Crystallization-Induced Emission Enhancement.”
      ACS Omega, 1, 1336-1342 (2016). [pdf]
    117. Stephen L. Coy, David D. Grimes, Yan Zhou, Robert W. Field, and Bryan M. Wong*
      “Electric Potential Invariants and Ions-in-Molecules Effective Potentials for Molecular Rydberg States.”
      Journal of Chemical Physics, 145, 234301 (2016). [pdf]
    118. Niranjan V. Ilawe, Jia Fu, Shriram Ramanathan, Bryan M. Wong*, and Jianzhong Wu*
      “Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study.”
      Journal of Physical Chemistry C, 120, 27757-27767 (2016). [pdf]
    119. Sarah I. Allec and Bryan M. Wong*
      “Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations.”
      Journal of Physical Chemistry Letters, 7, 4340-4345 (2016). [pdf]
    120. Niranjan V. Ilawe, Marc N. Cercy Groulx, and Bryan M. Wong*
      “Density Functional Theory Methods for Computing and Predicting Mechanical Properties.”
      Multiscale Materials Modeling for Nanomechanics, 245, 131-158 (2016). [pdf]
    121. Sangavi Pari, Abigail Cuéllar, and Bryan M. Wong*
      “Structural and Electronic Properties of Graphdiyne Carbon Nanotubes from Large-Scale DFT Calculations.”
      Journal of Physical Chemistry C, 120, 18871-18877 (2016). [pdf]
    122. M. Belén Oviedo, Niranjan V. Ilawe, and Bryan M. Wong*
      “Polarizabilities of π-Conjugated Chains Revisited: Improved Results from Broken-Symmetry Range-Separated DFT and New CCSD(T) Benchmarks.”
      Journal of Chemical Theory and Computation, 12, 3593-3602 (2016). [pdf]
    123. Sarah I. Allec, Niranjan V. Ilawe, and Bryan M. Wong*
      “Unusual Bandgap Oscillations in Template-Directed π-Conjugated Porphyrin Nanotubes.”
      Journal of Physical Chemistry Letters, 7, 2362-2367 (2016). [pdf]
    124. Yongho Joo, Myungwoong Kim, Peishen Huang, Catherine Kanimozhi, Bryan M. Wong, Susmit Singha Roy, Michael S. Arnold, and Padma Gopalan
      “Effect of Dipolar Molecule Structure on the Mechanism of Graphene-Enhanced Raman Scattering.”
      Journal of Physical Chemistry C, 120, 13815-13824 (2016). [pdf]
    125. Lucas M. Hale*, Jonathan A. Zimmerman*, and Bryan M. Wong*
      “Large-Scale Atomistic Simulations of Helium-3 Bubble Growth in Complex Palladium Alloys.”
      Journal of Chemical Physics, 144, 194705 (2016). [pdf]
    126. Matthew R. Golder, Curtis E. Colwell, Bryan M. Wong, Lev N. Zakharov, Jingxin Zhen, and Ramesh Jasti
      “Iterative Reductive Aromatization/Ring-Closing Metathesis Strategy toward the Synthesis of Strained Aromatic Belts.”
      Journal of the American Chemical Society, 138, 6577-6582 (2016). [pdf]
    127. Penghao Li, Bryan M. Wong, Lev N. Zakharov, and Ramesh Jasti
      “Investigating the Reactivity of 1,4-Anthracene-Incorporated Cycloparaphenylene.”
      Organic Letters, 18, 1574-1577 (2016). [pdf]
    128. M. Belén Oviedo* and Bryan M. Wong*
      “Real-Time Quantum Dynamics Reveals Complex, Many-Body Interactions in Solvated Nanodroplets.”
      Journal of Chemical Theory and Computation, 12, 1862-1871 (2016). [pdf]
    129. Guanghui Li, Chengyin Fu, M. Belén Oviedo, Mingguang Chen, Xiaojuan Tian, Elena Bekyarova, Mikhail E. Itkis, Bryan M. Wong, Juchen Guo, and Robert C. Haddon
      “Giant Raman Response to the Encapsulation of Sulfur in Narrow Diameter Single-Walled Carbon Nanotubes.”
      Journal of the American Chemical Society, 138, 40-43 (2016). [pdf]
      – Selected by the editors to appear in the ACS Select Virtual Issue for “introducing novel “nanoreactor” systems and exploring the many ways they can deepen and enhance our understanding of the world around us”
    130. Chengyin Fu, Bryan M. Wong, Krassimir N. Bozhilov, and Juchen Guo
      “Solid State Lithiation-Delithiation of Sulphur in Sub-Nano Confinement: A New Concept for Designing Lithium-Sulphur Batteries.”
      Chemical Science, 7, 1224-1232 (2016). [pdf]
      – Selected by the editors to appear in the Global Energy Challenges: Electrochemical Energy Themed Collection of Chemical Science as “excellent work that tackles important global challenges related to energy”
      – Selected by the editors to appear in the Global Energy Challenges: Energy Applications Themed Collection of Chemical Science as “excellent work that tackles important global challenges related to energy”
    131. Niranjan V. Ilawe, Jonathan A. Zimmerman, and Bryan M. Wong*
      “Breaking Badly: DFT-D2 Gives Sizeable Errors for Tensile Strengths in Palladium-Hydride Solids.”
      Journal of Chemical Theory and Computation, 11, 5426-5435 (2015). [pdf]
    132. Yongho Joo, Gerald J. Brady, Matthew J. Shea, M. Belén Oviedo, Catherine Kanimozhi, Samantha K. Schmitt, Bryan M. Wong, Michael S. Arnold, and Padma Gopalan
      “Isolation of Pristine Electronics Grade Semiconducting Carbon Nanotubes by Switching the Rigidity of the Wrapping Polymer Backbone on Demand.”
      ACS Nano, 9, 10203-10213 (2015). [pdf]
    133. Niranjan V. Ilawe, Alexandra E. Raeber, Reinhard Schweitzer-Stenner*, Siobhan E. Toal, and Bryan M. Wong*
      “Assessing Backbone Solvation Effects in the Conformational Propensities of Amino Acid Residues in Unfolded Peptides.”
      Physical Chemistry Chemical Physics, 17, 24917-24924 (2015). [pdf]
    134. Handan Akpinar, Şevki Can Cevher, Lang Weil, Ali Cirpan, Bryan M. Wong, Dhandapani Venkataraman, and Paul M. Lahti
      “Poly((2-alkylbenzo[l,2,3]triazole-4,7-diyl) vinylene)s for Organic Solar Cells.”
      Journal of Polymer Science Part B: Polymer Physics, 53, 1539-1545 (2015). [pdf]
      – Featured as the front cover for the November 2015 issue of Journal of Polymer Science Part B: Polymer Physics (Volume 53, Issue 21). [pdf]
    135. K. Pemasiri, H. E. Jackson, L. M. Smith, B. M. Wong, S. Paiman, Q. Gao, H. H. Tan, and C. Jagadish
      “Quantum Confinement of Excitons in Wurtzite InP Nanowires.”
      Journal of Applied Physics, 117, 194306 (2015). [pdf]
    136. Xiao Wang Zhou, Donald K. Ward, F. Patrick Doty, Jonathan A. Zimmerman, Bryan M. Wong, Jose Luis Cruz-Campa, Gregory N. Nielson, Jose Juan Chavez, David Zubia, and John C. McClure
      “A Prediction of Dislocation-Free CdTe/CdS Photovoltaic Multilayers via Nano-Patterning and Composition Grading.”
      Progress in Photovoltaics: Research and Applications, 23, 1837-1846 (2015). [pdf]
    137. Syed A. Haque, Robert L. Bolhofner, Bryan M. Wong*, and Md. Alamgir Hossain*
      “Colorimetric and Optical Discrimination of Halides by a Simple Chemosensor.”
      RSC Advances, 5, 38733-38741 (2015). [pdf]
    138. Alexandra E. Raeber and Bryan M. Wong*
      “The Importance of Short- and Long-Range Exchange on Various Excited State Properties of DNA Monomers, Stacked Complexes, and Watson-Crick Pairs.”
      Journal of Chemical Theory and Computation, 11, 2199-2209 (2015). [pdf]
    139. Ismet Basaran, Maryam Emami Khansari, Avijit Pramanik, Bryan M. Wong, and Md. Alamgir Hossain
      “Binding and Selectivity of Dihydrogen Phosphate by H-bond Donors and Acceptors in a Tripodal-Based Thiourea Receptor.”
      Tetrahedron Letters, 56, 115-118 (2015). [pdf]
    140. Sourav Chakraborty, Ranjan Dutta, Bryan M. Wong, and Pradyut Ghosh
      “Anion Directed Conformational Diversities of an Arene Based Hexa-Amide Receptor and Recognition of the [F4(H2O)6]4- Cluster.”
      RSC Advances, 4, 62689-62693 (2014). [pdf]
    141. Md Mhahabubur Rhaman, Azmain Alamgir, Bryan M. Wong, Douglas R. Powell, and Md. Alamgir Hossain
      “A Highly Efficient Dinuclear Cu(II) Chemosensor for Colorimetric and Fluorescent Detection of Cyanide in Water.”
      RSC Advances, 4, 54263-54267 (2014). [pdf]
    142. X. W. Zhou, M. E. Foster, F. B. van Swol, J. E. Martin, and Bryan M. Wong
      “Analytical Bond-Order Potential for the Cd−Te−Se Ternary System.”
      Journal of Physical Chemistry C, 118, 20661-20679 (2014). [pdf]
    143. Michael E. Foster, Benjamin A. Zhang, Dustin Murtagh, Yi Liu, Matthew Y. Sfeir, Bryan M. Wong, and Jason D. Azoulay
      “Solution-Processable Donor–Acceptor Polymers with Modular Electronic Properties and Very Narrow Bandgaps.”
      Macromolecular Rapid Communications, 35, 1516-1521 (2014). [pdf]
      – Featured as the front cover for the September 2014 issue of Macromolecular Rapid Communications (Volume 35, Issue 17). [pdf]
      – Featured as one of UC Berkeley’s Molecular Foundry major milestones as “the 1000th paper resulting from Molecular Foundry support”
    144. Claudine Katan, Paul Savel, Bryan M. Wong, Thierry Roisnel, Vincent Dorcet, Jean-Luc Fillaut, and Denis Jacquemin
      “Absorption and Fluorescence Signatures of 1,2,3-Triazole Based Regioisomers: Challenging Compounds for TD-DFT.”
      Physical Chemistry Chemical Physics, 16, 9064-9073 (2014). [pdf]
    145. Michael E. Foster, Jason D. Azoulay, Bryan M. Wong, and Mark D. Allendorf
      “Novel Metal-Organic Framework Linkers for Light Harvesting Applications.”
      Chemical Science, 5, 2081-2090 (2014). [pdf]
      – Featured as Associate Editor Alán Aspuru-Guzik’s “pick of Chemical Science articles in the area of theoretical chemistry” in Chemical Science Blog (April 24, 2015)
    146. Phillip S. Johnson, Changshui Huang, Myungwoong Kim, Nathaniel S. Safron, Michael S. Arnold, Bryan M. Wong, Padma Gopalan, and F. J. Himpsel
      “Orientation of a Monolayer of Dipolar Molecules on Graphene from X-ray Absorption Spectroscopy.”
      Langmuir, 30, 2559-2565 (2014). [pdf]
    147. Kirsty Leong, Michael E. Foster, Bryan M. Wong, Erik D. Spoerke, Dara Van Gough, Joseph C. Deaton, and Mark D. Allendorf
      “Energy and Charge Transfer by Donor-Acceptor Pairs Confined in a Metal-Organic Framework: A Spectroscopic and Computational Investigation.”
      Journal of Materials Chemistry A, 2, 3389-3398 (2014). [pdf]
    148. Amol Kafle, Stephen L. Coy, Bryan M.Wong, Albert J. Fornace Jr., James J. Glick, and Paul Vouros
      “Understanding Gas Phase Modifier Interactions in Rapid Analysis by Differential Mobility-Tandem Mass Spectrometry.”
      Journal of the American Society for Mass Spectrometry, 25, 1098-1113 (2014). [pdf]
      – Part of the Journal of the American Society for Mass Spectrometry Special Issue in Honor of Yinsheng Wang, Recipient of the 2013 Biemann Medal
    149. Ismet Basaran, Maryam Emami Khansari, Avijit Pramanik, Bryan M. Wong, and Md. Alamgir Hossain
      “An Exclusive Fluoride Receptor: Fluoride-Induced Proton Transfer to a Quinoline-Based Thiourea.”
      Tetrahedron Letters, 55, 1467-1470 (2014). [pdf]
    150. Paul Guss, Michael E. Foster, Bryan M. Wong, F. Patrick Doty, Kanai Shah, Michael R. Squillante, Urmila Shirwadka, Rastgo Hawrami, Joshua Tower, and Ding Yuan
      “Results for Aliovalent Doping of CeBr3 with Ca2+.”
      Journal of Applied Physics, 115, 034908 (2014). [pdf]
    151. Changshui Huang, Myungwoong Kim, Bryan M. Wong, Nathaniel S. Safron, Michael S. Arnold, and Padma Gopalan
      “Raman Enhancement of a Dipolar Molecule on Graphene.”
      Journal of Physical Chemistry C, 118, 2077-2084 (2014). [pdf]
    152. Donald K. Ward, Xiaowang Zhou, Bryan M. Wong, and F. Patrick Doty
      “A Refined Parameterization of the Analytical Cd-Zn-Te Bond-Order Potential.”
      Journal of Molecular Modelling, 19, 5469-5477 (2013). [pdf]
    153. Yuanchun Zhao, Changshui Huang, Myungwoong Kim, Bryan M. Wong, François Léonard, Padma Gopalan, and Mark A. Eriksson
      “Functionalization of Single-Wall Carbon Nanotubes with Chromophores of Opposite Internal Dipole Orientation.”
      ACS Applied Materials & Interfaces, 5, 9355-9361 (2013). [pdf]
    154. Matthew R. Golder, Bryan M. Wong, and Ramesh Jasti
      “Photophysical and Theoretical Investigations of the [8]Cycloparaphenylene Radical Cation and Its Charge-Resonance Dimer.”
      Chemical Science, 4, 4285-4291 (2013). [pdf]
      – Selected by the editors to appear in the Physical Chemistry Themed Collection of Chemical Science as one of the “great research papers and reviews published in Chemical Science in the broad area of physical chemistry”
      – Featured as a “HOT Chemical Science Edge Article” in Chemical Science Blog (October 2, 2013)
    155. L. M. Hale, B. M. Wong, J. A. Zimmerman, and X. Zhou
      “Atomistic Potentials for Palladium-Silver Hydrides.”
      Modelling and Simulation in Materials Science and Engineering, 21, 045005 (2013). [pdf]
    156. Melodie Fickenscher, Teng Shi, Howard E. Jackson, Leigh M. Smith, Jan M. Yarrison-Rice, Changlin Zheng, Peter Miller, Joanne Etheridge, Bryan M. Wong, Qiang Gao, Shriniwas Deshpande, Hark Hoe Tan, and Chennupati Jagadish
      “Optical, Structural, and Numerical Investigations of GaAs/AlGaAs Core–Multishell Nanowire Quantum Well Tubes.”
      Nano Letters, 13, 1016-1022 (2013). [pdf]
      – Featured as “Science News” in ScienceDaily (April 23, 2013)
      – Featured as “News” in IEEE Spectrum (April 24, 2013)
    157. Alexandra C. Ford, Michael Shaughnessy, Bryan M. Wong, Alexander A. Kane, Oleksandr V. Kuznetsov, Karen L. Krafcik, W. Edward Billups, Robert H. Hauge, and François Léonard
      “Physical Removal of Metallic Carbon Nanotubes from Nanotube Network Devices Using a Thermal and Fluidic Process.”
      Nanotechnology, 24, 105202 (2013). [pdf]
      – Featured as “Lab Talk” in nanotechweb.org (March 7, 2013)
    158. Jason D. Azoulay, Zachary A. Koretz, Bryan M. Wong, and Guillermo C. Bazan
      “Bridgehead Imine Substituted Cyclopentadithiophene Derivatives: An Effective Strategy for Band Gap Control in Donor-Acceptor Polymers.”
      Macromolecules, 46, 1337-1342 (2013). [pdf]
      – Selected by the editors to appear in the ACS Select Virtual Issue of JACS Beta for “focusing on the design of new donor and acceptor units and their incorporation into macromolecules”
    159. Kirill Prozument, Rachel Glyn Shaver, Monika A. Ciuba, John S. Muenter, G. Barratt Park, John F. Stanton, Hua Guo, Bryan M. Wong, David S. Perry, and Robert W. Field
      “A New Approach Toward Transition State Spectroscopy.”
      Faraday Discussions, 163, 33-57 (2013). [pdf]
      – Selected by the editors to appear in the Photo-Initiated Quantum Molecular Dynamics Themed Collection of Faraday Discussions
    160. Karina Kornobis, Neeraj Kumar, Piotr Lodowski, Maria Jaworska, Piotr Piecuch, Jesse J. Lutz, Bryan M. Wong, and Pawel M. Kozlowski
      “Electronic Structure of the S1 State in Methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT Calculations.”
      Journal of Computational Chemistry, 34, 987-1004 (2013). [pdf]
    161. D. K. Ward, X. W. Zhou, B. M. Wong, F. P. Doty, and J. A. Zimmerman
      “Analytical Bond-Order Potential for the Cd-Zn-Te Ternary System.”
      Physical Review B, 86, 245203 (2012). [pdf]
    162. Patrick L. Feng, Janelle Villone, Khalid Hattar, Stanley Mrowka, Bryan M. Wong, Mark D. Allendorf, and F. Patrick Doty
      “Spectral- and Pulse-Shape Discrimination in Triplet-Harvesting Plastic Scintillators.”
      IEEE Transactions on Nuclear Science, 59, 3312-3319 (2012). [pdf]
    163. Jianlong Xia, Matthew R. Golder, Michael E. Foster, Bryan M. Wong, and Ramesh Jasti
      “Synthesis, Characterization, and Computational Studies of Cycloparaphenylene Dimers.”
      Journal of the American Chemical Society, 134, 19709-19715 (2012). [pdf]
      – Featured as one of the “important recent papers in computational and theoretical chemistry” in Computational Chemistry Highlights (January 23, 2013)
    164. Andrew W. Long and Bryan M. Wong*
      “PAMELA: An Open-Source Software Package for Calculating Nonlocal Exact Exchange Effects on Electron Gases in Core-Shell Nanowires.”
      AIP Advances, 2, 032173 (2012). [pdf]
      – Featured as the Top 20 Most Read Articles in AIP Advances during the month of September 2012
      – Download the open-source “PAMELA (Pseudospectral Analysis Method with Exchange & Local Approximations)” software package here: PAMELA
    165. Xiaowang Zhou, Donald K. Ward, Bryan M. Wong, F. Patrick Doty, and Jonathan A. Zimmerman
      “Molecular Dynamics Studies of Dislocations in CdTe Crystals from a New Bond Order Potential.”
      Journal of Physical Chemistry C, 116, 17563-17571 (2012). [pdf]
    166. Md. Alamgir Hossain, Musabbir A. Saeed, Avijit Pramanik, Bryan M. Wong, Syed A. Haque, and Douglas R. Powell
      “A Self-Assembled Fluoride-Water Cyclic Cluster of [F(H2O)]44- in a Molecular Box.”
      Journal of the American Chemical Society, 134, 11892-11895 (2012). [pdf]
    167. Michael E. Foster and Bryan M. Wong*
      “Non-Empirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases.”
      Journal of Chemical Theory and Computation, 8, 2682-2687 (2012). [pdf]
    168. J. J. Chavez, D. K. Ward, B. M. Wong, F. P. Doty, J. L. Cruz-Campa, G. N. Nielson, V. P. Gupta, D. Zubia, J. McClure, and X. W. Zhou
      “Defect Formation Dynamics During CdTe Overlayer Growth.”
      Physical Review B, 85, 245316 (2012). [pdf]
    169. X. W. Zhou, D. K. Ward, B. M. Wong, and F. P. Doty
      “Melt-Growth Dynamics in CdTe Crystals.”
      Physical Review Letters, 108, 245503 (2012). [pdf]
    170. Guillaume Reinisch, Kenji Miki, Gérard L. Vignoles, Bryan M. Wong, and Chris S. Simmons
      “An Efficient and Accurate Formalism for the Treatment of Large Amplitude Intramolecular Motion.”
      Journal of Chemical Theory and Computation, 8, 2713-2724 (2012). [pdf]
    171. X. W. Zhou, D. K. Ward, B. M. Wong, F. P. Doty, J. A. Zimmerman, G. N. Nielson, J. L. Cruz-Campa, V. P. Gupta, J. E. Granata, and D. Zubia
      “High-Fidelity Simulations of CdTe Vapor Deposition from a Bond-Order Potential-Based Molecular Dynamics Method.”
      Physical Review B, 85, 245302 (2012). [pdf]
    172. Jonathan W. Lee, Robert H. Nilson, Jeremy A. Templeton, Stewart K. Griffiths, Andy Kung, and Bryan M. Wong
      “Comparison of Molecular Dynamics with Classical Density Functional and Poisson-Boltzmann Theories of the Electric Double Layer in Nanochannels.”
      Journal of Chemical Theory and Computation, 8, 2012-2022 (2012). [pdf]
    173. Musabbir A. Saeed, Avijit Pramanik, Bryan M. Wong, Syed Ataul Haque, Douglas R. Powell, Dillip Kumar Chand, and Md. Alamgir Hossain
      “Self-Assembly of Ordered Water Tetramers in an Encapsulated [Br(H2O)12]– Complex.”
      Chemical Communications, 48, 8631-8633 (2012). [pdf]
      – Featured as the back cover for the September 7, 2012 issue of Chemical Communications (Volume 48, Issue 69). [pdf]
    174. D. K. Ward, X. W. Zhou, B. M. Wong, F. P. Doty, and J. A. Zimmerman
      “Analytical Bond-Order Potential for the Cadmium Telluride Binary System.”
      Physical Review B, 85, 115206 (2012). [pdf]
    175. Avijit Pramanik, Douglas R. Powell, Bryan M. Wong, and Md. Alamgir Hossain
      “Spectroscopic, Structural, and Theoretical Studies of Halide Complexes with a Urea-Based Tripodal Receptor.”
      Inorganic Chemistry, 51, 4274-4284 (2012). [pdf]
    176. Tiffany H. Russ, Avijit Pramanik, Maryam E. Khansari, Bryan M. Wong, and Md. Alamgir Hossain
      “A Quinoline Based bis-Urea Receptor for Anions: A Selective Receptor for Hydrogen Sulfate.”
      Natural Product Communications, 7, 301-304 (2012). [pdf]
      – Part of the Natural Product Communications Special Issue in Honor of Prof. Dr. Hans-Jörg Schneider
    177. Bryan M. Wong*, Simon H. Ye, and Greg O’Bryan
      “Reversible, Opto-Mechanically Induced Spin-Switching in a Nanoribbon-Spiropyran Hybrid Material.”
      Nanoscale, 4, 1321-1327 (2012). [pdf]
    178. Bryan M. Wong* and Jonathan W. Lee
      “Anomalous Optoelectronic Properties of Chiral Carbon Nanorings…and One Ring to Rule Them All.”
      Journal of Physical Chemistry Letters, 2, 2702-2706 (2011). [pdf]
    179. Changshui Huang, Randy K. Wang, Bryan M. Wong, David J. McGee, François Léonard, Yun Jun Kim, Kirsten F. Johnson, Michael S. Arnold, Mark A. Eriksson, and Padma Gopalan
      “Spectroscopic Properties of Nanotube-Chromophore Hybrids.”
      ACS Nano, 5, 7767-7774 (2011). [pdf]
    180. Benjamin W. Jacobs, Ronald J. T. Houk, Bryan M. Wong, A. Alec Talin, and Mark D. Allendorf
      “Electron Beam Synthesis of Metal and Semiconductor Nanoparticles Using Metal-Organic Frameworks as Ordered Precursors.”
      Nanotechnology, 22, 375601 (2011). [pdf]
      – Featured as “Lab Talk” in nanotechweb.org (September 9, 2011)
    181. Bryan M. Wong* and Simon H. Ye
      “Self-Assembled Cyclic Oligothiophene Nanotubes: Electronic Properties from a Dispersion-Corrected Hybrid Functional.”
      Physical Review B, 84, 075115 (2011). [pdf]
      – Selected by the editor to appear in the August 22, 2011 issue of the Virtual Journal of Nanoscale Science & Technology (Volume 24, Issue 8)
    182. Bryan M. Wong* and Joseph G. Cordaro
      “Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations.”
      Journal of Physical Chemistry C, 115, 18333-18341 (2011). [pdf]
    183. D. K. Ward, X. W. Zhou, B. M. Wong, F. P. Doty, and J. A. Zimmerman
      “Accuracy of Existing Atomic Potentials for the CdTe Semiconductor Compound.”
      Journal of Chemical Physics, 134, 244703 (2011). [pdf]
    184. Bryan M. Wong, François Léonard, Qiming Li, and George T. Wang
      “Nanoscale Effects on Heterojunction Electron Gases in GaN/AlGaN Core/Shell Nanowires.”
      Nano Letters, 11, 3074-3079 (2011). [pdf]
    185. Jeremy A. Templeton, Reese E. Jones, Jonathan W. Lee, Jonathan A. Zimmerman, and Bryan M. Wong
      “A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling.”
      Journal of Chemical Theory and Computation, 7, 1736-1749 (2011). [pdf]
    186. Bryan M. Wong, David Lacina, Ida M. B. Nielsen, Jason Graetz, and Mark D. Allendorf
      “Thermochemistry of Alane Complexes for Hydrogen Storage: A Theoretical and Experimental Comparison.”
      Journal of Physical Chemistry C, 115, 7778-7786 (2011). [pdf]
    187. Jeffrey J. Kay, Stephen L. Coy, Bryan M. Wong, Christian Jungen, and Robert W. Field
      “A Quantum Defect Model for the s, p, d, and f Rydberg Series of CaF.”
      Journal of Chemical Physics, 134, 114313 (2011). [pdf]
      – Selected by the editors as a Journal of Chemical Physics Editors’ Choice for 2011 as one of the “many notable JCP articles published in 2011 that present ground-breaking research.” [pdf]
    188. Muhammet Işiklan, Musabbir A. Saeed, Avijit Pramanik, Bryan M. Wong, Frank R. Fronczek, and Md. Alamgir Hossain
      “A C3 Symmetric Nitrate Complex with a Tripodal Receptor.”
      Crystal Growth & Design, 11, 959-963 (2011). [pdf]
    189. Karina Kornobis, Neeraj Kumar, Bryan M. Wong, Piotr Lodowski, Maria Jaworska, Tadeusz Andruniów, Kenneth Ruud, and Pawel M. Kozlowski
      “Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods.”
      Journal of Physical Chemistry A, 115, 1280-1292 (2011). [pdf]
    190. Bryan M. Wong* and Timothy H. Hsieh
      “Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory.”
      Journal of Chemical Theory and Computation, 6, 3704-3712 (2010). [pdf]
    191. Greg O’Bryan, Bryan M. Wong, and James R. McElhanon
      “Stress Sensing in Polycaprolactone Films via an Embedded Photochromic Compound.”
      ACS Applied Materials & Interfaces, 2, 1594-1600 (2010). [pdf]
    192. Md. Alamgir Hossain, Musabbir A. Saeed, Frank R. Fronczek, Bryan M. Wong, Kalpana R. Dey, John S. Mendy, and Don Gibson
      “Charge-Assisted Encapsulation of Two Chlorides by a Hexaprotonated Azamacrocycle.”
      Crystal Growth & Design, 10, 1478-1481 (2010). [pdf]
    193. Musabbir A. Saeed, Bryan M. Wong, Frank R. Fronczek, Ramaiyer Venkatraman, and Md. Alamgir Hossain
      “Formation of an Amine-Water Cyclic Pentamer: A New Type of Water Cluster in a Polyazacryptand.”
      Crystal Growth & Design, 10, 1486-1488 (2010). [pdf]
    194. Kalpana R. Dey, Bryan M. Wong, and Md. Alamgir Hossain
      “Rational Design of a Macrocycle-Based Chemosensor for Anions.”
      Tetrahedron Letters, 51, 1329-1332 (2010). [pdf]
    195. Bryan M. Wong*
      “Optoelectronic Properties of Carbon Nanorings: Excitonic Effects from Time-Dependent Density Functional Theory.”
      Journal of Physical Chemistry C, 113, 21921-21927 (2009). [pdf]
    196. Bryan M. Wong*
      “Charge-Transfer Properties of Dye-Sensitized Solar Cells via Long-Range-Corrected Density Functional Theory.”
      Materials Research Society Symposium Proceedings, 1120E, 1120-M01-03 (2008). [pdf]
    197. Bryan M. Wong*, Manuel Piacenza, and Fabio Della Sala
      “Absorption and Fluorescence Properties of Oligothiophene Biomarkers from Long-Range-Corrected Time-Dependent Density Functional Theory.”
      Physical Chemistry Chemical Physics, 11, 4498-4508 (2009). [pdf]
      – Selected by the editors to appear in the Time-Dependent Density-Functional Theory Themed Collection of Physical Chemistry Chemical Physics
    198. Bryan M. Wong* and Alfredo M. Morales
      “Enhanced Photocurrent Efficiency of a Carbon Nanotube p-n Junction Electromagnetically Coupled to a Photonic Structure.”
      Journal of Physics D: Applied Physics, 42, 055111 (2009). [pdf]
    199. Xinjian Zhou, Thomas Zifer, Bryan M. Wong, Karen L. Krafcik, François Léonard, and Andrew L. Vance
      “Color Detection Using Chromophore-Nanotube Hybrid Devices.”
      Nano Letters, 9, 1028-1033 (2009). [pdf]
      – Featured as a “Research Update” in physicsworld.com (February 19, 2009)
      – Featured in MIT Technology Review (March 6, 2009)
      – Featured as “News and Views” in the April 2009 issue of Nature Photonics (Volume 3, Number 4). [pdf]
      – Featured as “Nanotechnology News” in PhysOrg.com (April 30, 2009)
      – Featured in Ceramic Tech Today (May 26, 2009)
      – Featured as “News” in The Future of Things (May 27, 2009)
      – Featured as “Tech News” in the July 2009 issue of Photonics Spectra (Issue 7)
      – Featured as the front cover for the August 2009 issue of electroindustry (Volume 14, Number 7)
      – Featured as “Issues and Events” in the October 2009 issue of Physics Today (Volume 62, Issue 10). [pdf]
    200. Bryan M. Wong*
      “Noncovalent Interactions in Supramolecular Complexes: A Study on Corannulene and the Double Concave Buckycatcher.”
      Journal of Computational Chemistry, 30, 51-56 (2009). [pdf]
    201. Bryan M. Wong* and Joseph G. Cordaro
      “Coumarin Dyes for Dye-Sensitized Solar Cells: A Long-Range-Corrected Density Functional Study.”
      Journal of Chemical Physics, 129, 214703 (2008). [pdf]
    202. Mark A. Rodriguez, Jessica L. Nichol, Thomas Zifer, Andrew L. Vance, Bryan M. Wong, and François Léonard
      “(E)-4-[(4-Nitrophenyl)diazenyl]phenyl anthracene-9-carboxylate.”
      Acta Crystallographica Section E, E64, o2258 (2008). [pdf]
    203. Bryan M. Wong*
      “Nuclear Quadrupole Hyperfine Structure in HC14N/H14NC and DC15N/D15NC Isomerization: A Diagnostic Tool for Characterizing Vibrational Localization.”
      Physical Chemistry Chemical Physics, 10, 5599-5606 (2008). [pdf]
    204. Jeffrey J. Kay, Stephen L. Coy, Vladimir S. Petrovic, Bryan M. Wong, and Robert W. Field
      “Separation of Long-Range and Short-Range Interactions in Rydberg States of Diatomic Molecules.”
      Journal of Chemical Physics, 128, 194301 (2008). [pdf]
    205. Hans A. Bechtel, Adam H. Steeves, Bryan M. Wong, and Robert W. Field
      “Evolution of Chemical Bonding During HCN ⇄ HNC Isomerization as Revealed Through Nuclear Quadrupole Hyperfine Structure.”
      Angewandte Chemie International Edition, 47, 2969-2972 (2008). [pdf]
    206. X. W. Zhou, J. A. Zimmerman, B. M. Wong, and J. J. Hoyt
      “An Embedded-Atom Method Interatomic Potential for Pd-H Alloys.”
      Journal of Materials Research, 23, 704-718 (2008). [pdf]
    207. Mark A. Rodriguez, Thomas Zifer, Andrew L. Vance, Bryan M. Wong, and Francois Leonard
      “(E)-2-{Ethyl[4-(4-nitrophenyldiazenyl)-phenyl]amino}ethyl anthracene-9-carboxylate.”
      Acta Crystallographica Section E, E64, o595 (2008). [pdf]
    208. Bryan M. Wong*, Maria M. Fadri, and Sumathy Raman
      “Thermodynamic Calculations for Molecules with Asymmetric Internal Rotors. II. Application to the 1,2-Dihaloethanes.”
      Journal of Computational Chemistry, 29, 481-487 (2008). [pdf]
    209. Ryan L. Thom, Bryan M. Wong, Robert W. Field, and John F. Stanton
      “Studies of Intersystem Crossing Dynamics in Acetylene.”
      Journal of Chemical Physics, 126, 184307 (2007). [pdf]
    210. Bryan M. Wong* and Sumathy Raman
      “Thermodynamic Calculations for Molecules with Asymmetric Internal Rotors – Application to 1,3-Butadiene.”
      Journal of Computational Chemistry, 28, 759-766 (2007). [pdf]
      – Featured by the editor of HPCwire (June 9, 2006)
      – Featured in Machine Design (September 14, 2006)
      – Featured in HPCwire (February 9, 2007)
      – Featured as “Research News” in Scientific Computing World (February 16, 2007)
    211. Bryan M. Wong, Adam H. Steeves, and Robert W. Field
      “Electronic Signatures of Large Amplitude Motions: Dipole Moments of Vibrationally Excited Local-Bend and Local-Stretch States of S0 Acetylene.”
      Journal of Physical Chemistry B, 110, 18912-18920 (2006). [pdf]
      – Part of the Journal of Physical Chemistry B Special Issue in Honor of Robert J. Silbey
    212. Bryan M. Wong, Ryan L. Thom, and Robert W. Field
      “Accurate Inertias for Large-Amplitude Motions: Improvements on Prevailing Approximations.”
      Journal of Physical Chemistry A, 110, 7406-7413 (2006). [pdf]
      – Download the open-source “Eckart Inertias” software package here: Eckart Inertias
      – Download the open-source “Pitzer Inertias” software package here: Pitzer Inertias
    213. Bryan M. Wong, Serhan N. Altunata, and Robert W. Field
      “Analytical Calculations of Molecular Integrals for Multielectron R-Matrix Methods.”
      Journal of Chemical Physics, 124, 014106 (2006). [pdf]
    214. B. M. Wong and W. H. Green Jr.
      “Effects of Large-Amplitude Torsions on Partition Functions: Beyond the Conventional Separability Assumption.”
      Molecular Physics, 103, 1027-1034 (2005). [pdf]
      – Part of the Molecular Physics Special Issue in Honor of Professor Nicholas C. Handy
    215. Huzeifa Ismail, J. Park, Bryan M. Wong, William H. Green Jr., and M. C. Lin
      “A Theoretical and Experimental Kinetic Study of Phenyl Radical Addition to Butadiene.”
      Proceedings of the Combustion Institute, 30, 1049-1056 (2005). [pdf]
    216. Bryan M. Wong, David M. Matheu, and William H. Green, Jr.
      “Temperature and Molecular Size Dependence of the High-Pressure Limit.”
      Journal of Physical Chemistry A, 107, 6206-6211 (2003). [pdf]