All Stories

  1. Tunability of spin-valley polarizations and magnetoresistance in silicene monolayer modulated by electric and magnetic fields

    Article • Materials & Design, April 2026, Elsevier

    Professor Bryan M. Wong

  2. Electromodulation of the magnetoresistance and spin-valley polarization in Fibonacci silicene superlattices by external electric fields

    Article • Results in Engineering, March 2026, Elsevier

    Professor Bryan M. Wong

  3. Machine learning for predicting temperature-driven nonlinear optical rectification in tetrapod core/shell quantum dots

    Article • Materials Today Communications, March 2026, Elsevier

    Professor Bryan M. Wong

  4. Iron cluster encapsulated N-doped single-walled carbon nanotubes as ORR electrocatalysts: a first-principles study

    Article • Chemical Communications, January 2026, Royal Society of Chemistry

    Professor Bryan M. Wong

  5. Decomposition of Diisopropyl Methylphosphonate and Fluorine-Substituted Isomers on Mixed Metal-Oxide Surfaces: Mechanisms from Ab Initio Molecular Dynamics

    Article • The Journal of Physical Chemistry C, December 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  6. SQUIRREL: An open-source software suite for quantum dynamics calculations on complex geometries with time-dependent electric/magnetic fields

    Article • Computer Physics Communications, December 2025, Elsevier

    Professor Bryan M. Wong

  7. Beyond Just Bandgaps: Conductivity Determines Efficacy of 1D and 2D π-Conjugated Materials

    Article • ACS Applied Materials & Interfaces, December 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  8. Decomposition of Diisopropyl Methylphosphonate and Fluorine-Substituted Isomers on Mixed Metal Oxide Surfaces: Mechanisms from Ab Initio Molecular Dynamics

    Article • December 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  9. Beyond Just Bandgaps: Conductivity Determines Efficacy of 1D and 2D π-Conjugated Materials

    Article • November 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  10. Final Report: An Experimental and Computational Approach to Investigating CO2 Uptake of Cellulose-producing Algae from Cellulosic Ethanol Production

    Article • October 2025, Office of Scientific and Technical Information (OSTI)

    Professor Bryan M. Wong

  11. Efficient degradation of per- and polyfluoroalkyl substances on plasmonic surfaces with visible light

    Article • Journal of Hazardous Materials, October 2025, Elsevier

    Professor Bryan M. Wong

  12. Efficient Degradation of Per- and Polyfluoroalkyl Substances on Plasmonic Surfaces with Visible Light

    Article • September 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  13. SQUIRREL: An Open-Source Software Suite for Quantum Dynamics Calculations on Complex Geometries with Time-dependent Electric/Magnetic Fields

    Article • September 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  14. Energy Transfer Mechanisms in Large Low-Bandgap Polymers from Time-Resolved Experiments and Nonadiabatic Molecular Dynamics Calculations

    Article • Chemistry of Materials, May 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  15. Harnessing Quantum Information Science for Enhancing Sensors in Harsh Fossil Energy Environments

    Article • May 2025, Office of Scientific and Technical Information (OSTI)

    Professor Bryan M. Wong

  16. Energy Transfer Mechanisms in Large Low-Bandgap Polymers from Time-Resolved Experiments and Nonadiabatic Molecular Dynamics Calculations

    Article • May 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  17. Large-scale ab initio molecular dynamics for assessing stabilities of near-surface NV centers

    Article • Applied Physics Letters, April 2025, American Institute of Physics

    Professor Bryan M. Wong

  18. Large-Scale Ab Initio Molecular Dynamics for Assessing Stabilities of Near-Surface NV Centers

    Article • April 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  19. Defluorination Mechanisms and Real-Time Dynamics of Per- and Polyfluoroalkyl Substances on Electrified Surfaces

    Article • Environmental Science & Technology Letters, February 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  20. VAN-DAMME: GPU-accelerated and symmetry-assisted quantum optimal control of multi-qubit systems

    Article • Computer Physics Communications, February 2025, Elsevier

    Professor Bryan M. Wong

  21. Defluorination Mechanisms and Real-Time Dynamics of Per- and Polyfluoroalkyl Substances on Electrified Surfaces

    Article • January 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  22. Unconventional nonlinear Hall effects in twisted multilayer 2D materials

    Article • npj 2D Materials and Applications, January 2025, Springer Science + Business Media

    Professor Bryan M. Wong

  23. GPU Implementation of a Gas-Phase Chemistry Solver in the CMAQ Chemical Transport Model

    Article • ACS ES&T Air, January 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  24. Unconventional Nonlinear Hall Effects in Twisted Multilayer 2D Materials

    Article • January 2025, American Chemical Society (ACS)

    Professor Bryan M. Wong

  25. Unconventional Nonlinear Hall Effects in Twisted Multilayer 2D Materials

    Article • December 2024, American Chemical Society (ACS)

    Professor Bryan M. Wong

  26. Photoinduced Electron–Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

    Article • Journal of the American Chemical Society, December 2024, American Chemical Society (ACS)

    Professor Bryan M. Wong

  27. QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

    Article • Computer Physics Communications, December 2024, Elsevier

    Professor Bryan M. Wong

  28. Photo-Induced Electron-Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

    Article • November 2024, American Chemical Society (ACS)

    Professor Bryan M. Wong

  29. Comment on “Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy”

    Article • The Journal of Physical Chemistry Letters, November 2024, American Chemical Society (ACS)

    Professor Bryan M. Wong

  30. Comment on “Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy”

    Article • October 2024, American Chemical Society (ACS)

    Professor Bryan M. Wong

  31. MISTER-T: An open-source software package for quantum optimal control of multi-electron systems on arbitrary geometries

    Article • Computer Physics Communications, September 2024, Elsevier

    Professor Bryan M. Wong

  32. Nonthermal Plasma Activation of Adsorbates: The Case of CO on Pt

    Article • JACS Au, July 2024, American Chemical Society (ACS)

    Professor Bryan M. Wong

  33. SHORYUKEN: An open-source software package for calculating nonlocal exchange interactions in nanowires

    Article • Computer Physics Communications, July 2024, Elsevier

    Professor Bryan M. Wong

  34. Binding Energies and Optical Properties of Power-Exponential and Modified Gaussian Quantum Dots

    Article • Molecules, June 2024, MDPI AG

    Professor Bryan M. Wong

  35. Diisopropyl Methylphosphonate and Sarin Decomposition on Pristine vs Hydroxylated Alumina Surfaces: Mechanistic Predictions from Ab Initio Molecular Dynamics

    Article • The Journal of Physical Chemistry C, June 2024, American Chemical Society (ACS)

    Professor Bryan M. Wong

  36. Diisopropyl Methylphosphonate and Sarin Decomposition on Pristine vs. Hydroxylated Alumina Surfaces: Mechanistic Predictions from Ab Initio Molecular Dynamics

    Article • May 2024, American Chemical Society (ACS)

    Professor Bryan M. Wong

  37. MISTER-T: An Open-Source Software Package for Quantum Optimal Control of Multi-Electron Systems on Arbitrary Geometries

    Article • May 2024, American Chemical Society (ACS)

    Professor Bryan M. Wong

  38. SHORYUKEN: An Open-Source Software Package for Calculating Nonlocal Exchange Interactions in Nanowires

    Article • April 2024, American Chemical Society (ACS)

    Professor Bryan M. Wong

  39. Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

    Article • March 2024, American Chemical Society (ACS)

    Professor Bryan M. Wong

  40. TRAVOLTA: GPU acceleration and algorithmic improvements for constructing quantum optimal control fields in photo-excited systems

    Article • Computer Physics Communications, March 2024, Elsevier

    Xian Wang, Professor Bryan M. Wong

  41. Harnessing a Dielectric/Plasma Photonic Crystal as an Optical Microwave Filter: Role of Defect Layers and External Magnetic Fields

    Article • Materials, January 2024, MDPI AG

    Professor Bryan M. Wong

  42. FT-BLAS: A Fault Tolerant High Performance BLAS Implementation on x86 CPUs

    Article • IEEE Transactions on Parallel and Distributed Systems, December 2023, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Bryan M. Wong

  43. TRAVOLTA: GPU Acceleration and Algorithmic Improvements for Constructing Quantum Optimal Control Fields in Photo-Excited Systems

    Article • November 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  44. Velocity-Gauge Real-Time Time-Dependent Density Functional Tight-Binding for Large-Scale Condensed Matter Systems

    Article • Journal of Chemical Theory and Computation, November 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  45. High-dimensional multi-fidelity Bayesian optimization for quantum control

    Article • Machine Learning Science and Technology, October 2023, Institute of Physics Publishing

    Professor Bryan M. Wong

  46. GaAs Quantum Dot Confined with a Woods–Saxon Potential: Role of Structural Parameters on Binding Energy and Optical Absorption

    Article • Inorganics, October 2023, MDPI AG

    Professor Bryan M. Wong

  47. Accelerating quantum optimal control of multi-qubit systems with symmetry-based Hamiltonian transformations

    Article • AVS Quantum Science, October 2023, American Vacuum Society

    Professor Bryan M. Wong, Xian Wang

  48. FLUID-GPT (Fast Learning to Understand and Investigate Dynamics with a Generative Pre-Trained Transformer): Efficient Predictions of Particle Trajectories and Erosion

    Article • Industrial & Engineering Chemistry Research, September 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  49. Beyond Conventional Density Functional Theory: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances

    Article • ACS ES&T Engineering, August 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  50. FLUID-GPT (Fast Learning to Understand and Investigate Dynamics with a Generative Pre-Trained Transformer): Efficient Predictions of Particle Trajectories and Erosion

    Article • August 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  51. Beyond Conventional DFT: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances (PFAS)

    Article • August 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  52. Surface‐modified Ag@Ru‐P25 for photocatalytic CO2 conversion with high selectivity over CH4 formation at the solid–gas interface

    Article • Carbon Energy, July 2023, Wiley

    Professor Bryan M. Wong

  53. A Review of Emerging Photo-Induced Degradation Methods for Per- and Polyfluoroalkyl Substances (PFAS) in Water

    Article • July 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  54. Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations

    Article • The Journal of Physical Chemistry B, June 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  55. Anatomy of High-Performance GEMM with Online Fault Tolerance on GPUs

    Article • June 2023, ACM (Association for Computing Machinery)

    Professor Bryan M. Wong

  56. Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations

    Article • May 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  57. Non-Empirical and Self-Interaction Corrections for DFTB: Towards Accurate Quantum Simulations for Large Mesoscale Systems (Final Report)

    Article • May 2023, Office of Scientific and Technical Information (OSTI)

    Professor Bryan M. Wong

  58. Degradation of Perfluorooctanoic Acid on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations

    Article • Environmental Science & Technology, April 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  59. Efficient predictions of formation energies and convex hulls from density functional tight binding calculations

    Article • Journal of Material Science and Technology, April 2023, Elsevier

    Professor Bryan M. Wong

  60. Degradation of Perfluorooctanoic Acid (PFOA) on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations

    Article • March 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  61. Front Cover

    Article • Journal of Computational Chemistry, February 2023, Wiley

    Professor Bryan M. Wong

  62. Photo-Responsive Signatures in a Porous Organic Polymer Enable Visible Light-Driven CO2 Photofixation

    Article • ACS Sustainable Chemistry & Engineering, February 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  63. GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

    Article • Molecules, January 2023, MDPI AG

    Professor Bryan M. Wong

  64. GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

    Article • January 2023, American Chemical Society (ACS)

    Professor Bryan M. Wong

  65. Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

    Article • Journal of Computational Chemistry, December 2022, Wiley

    Professor Bryan M. Wong

  66. Implementation of Real-Time TDDFT for Periodic Systems in the Open-Source PySCF Software Package

    Article • December 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  67. Progress and Outlook of Solar-Powered Biomass for Biorefineries: A Minireview

    Article • Energy & Fuels, November 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  68. Light-induced Weyl semiconductor-to-metal transition mediated by Peierls instability

    Article • November 2022, American Physical Society (APS)

    Professor Bryan M. Wong

  69. Reduced Energy Cost of Ammonia Synthesis Via RF Plasma Pulsing

    Article • ACS Sustainable Chemistry & Engineering, November 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  70. Influence of the Intrinsic Nanocore Environment in a Pd-Metalated Porous Organic Polymer for Catalytic Biomass-Derived Furfural Upgrading

    Article • ACS Applied Nano Materials, September 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  71. Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics

    Article • September 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  72. Harnessing Semi-Supervised Machine Learning to Automatically Predict Bioactivities of Per- and Polyfluoroalkyl Substances (PFASs)

    Article • Environmental Science & Technology Letters, August 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  73. Harnessing Semi-Supervised Machine Learning to Automatically Predict Bioactivities of Per- and Polyfluoroalkyl Substances (PFASs)

    Article • August 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  74. Effects of magnetic, electric, and intense laser fields on the optical properties of AlGaAs/GaAs quantum wells for terahertz photodetectors

    Article • Physica B Condensed Matter, June 2022, Elsevier

    Professor Bryan M. Wong

  75. HADOKEN: An open-source software package for predicting electron confinement effects in various nanowire geometries and configurations

    Article • Computer Physics Communications, May 2022, Elsevier

    Professor Bryan M. Wong

  76. Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations

    Article • Environmental Science & Technology, April 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  77. Plasmon-induced excitation energy transfer in silver nanoparticle dimers: A real-time TDDFTB investigation

    Article • The Journal of Chemical Physics, April 2022, American Institute of Physics

    Professor Bryan M. Wong

  78. Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations

    Article • April 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  79. Predicting Complex Erosion Profiles in Steam Distribution Headers with Convolutional and Recurrent Neural Networks

    Article • Industrial & Engineering Chemistry Research, April 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  80. Single amino acid bionanozyme for environmental remediation

    Article • Nature Communications, March 2022, Springer Science + Business Media

    Professor Bryan M. Wong

  81. HADOKEN: An Open-Source Software Package for Predicting Electron Confinement Effects in Various Nanowire Geometries and Configurations

    Article • March 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  82. Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

    Article • March 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  83. Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

    Article • Journal of Hazardous Materials, February 2022, Elsevier

    Professor Bryan M. Wong

  84. HADOKEN: An Open-Source Software Package for Predicting Electron Confinement Effects in Various Nanowire Geometries and Configurations

    Article • January 2022, American Chemical Society (ACS)

    Professor Bryan M. Wong

  85. Harnessing deep reinforcement learning to construct time-dependent optimal fields for quantum control dynamics

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Xian Wang, Professor Bryan M. Wong

  86. Electrocatalytic water oxidation performance in an extended porous organic framework with a covalent alliance of distinct Ru sites

    Article • Nanoscale, January 2022, Royal Society of Chemistry

    Professor Bryan M. Wong

  87. Rerouting Pathways of Solid-State Ammonia Borane Energy Release

    Article • The Journal of Physical Chemistry C, December 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  88. Nanoarchitectonics of Metal-Free Porous Polyketone as Photocatalytic Assemblies for Artificial Photosynthesis

    Article • ACS Applied Materials & Interfaces, December 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  89. 6 nm super-resolution optical transmission and scattering spectroscopic imaging of carbon nanotubes using a nanometer-scale white light source

    Article • Nature Communications, November 2021, Springer Science + Business Media

    Professor Bryan M. Wong

  90. High-Temperature Decomposition of Diisopropyl Methylphosphonate on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

    Article • The Journal of Physical Chemistry C, October 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  91. Acceleration of Parallel-Blocked QR Decomposition of Tall-and-Skinny Matrices on FPGAs

    Article • ACM Transactions on Architecture and Code Optimization, September 2021, ACM (Association for Computing Machinery)

    Professor Bryan M. Wong, Junjie Huang

  92. High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

    Article • September 2021, Cambridge University Press

    Professor Bryan M. Wong

  93. High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

    Article • September 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  94. Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

    Article • August 2021, Cambridge University Press

    Professor Bryan M. Wong

  95. Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

    Article • August 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  96. Machine Learning: New Ideas and Tools in Environmental Science and Engineering

    Article • Environmental Science & Technology, August 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  97. Modulating the conductance in graphene nanoribbons with multi-barriers under an applied voltage

    Article • Results in Physics, August 2021, Elsevier

    Professor Bryan M. Wong

  98. Quantum tunneling mechanisms in monolayer graphene modulated by multiple electrostatic barriers

    Article • Results in Physics, July 2021, Elsevier

    Professor Bryan M. Wong

  99. Modulating the Conductance in Graphene Nanoribbons with Multi-Barriers Under an Applied Voltage

    Article • June 2021, Cambridge University Press

    Professor Bryan M. Wong

  100. Modulating the Conductance in Graphene Nanoribbons with Multi-Barriers Under an Applied Voltage

    Article • June 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  101. Quantum Tunneling Mechanisms in Monolayer Graphene Modulated by Multiple Electrostatic Barriers

    Article • June 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  102. Quantum Tunneling Mechanisms in Monolayer Graphene Modulated by Multiple Electrostatic Barriers

    Article • June 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  103. Quantum Tunneling Characteristics in Monolayer Graphene Modulated by Multiple Electrostatic Barriers

    Article • June 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  104. Ab initio metadynamics calculations reveal complex interfacial effects in acetic acid deprotonation dynamics

    Article • Journal of Molecular Liquids, May 2021, Elsevier

    Professor Bryan M. Wong

  105. Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

    Article • ACS Applied Materials & Interfaces, March 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  106. Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

    Article • February 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  107. Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

    Article • February 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  108. Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

    Article • January 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  109. Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

    Article • January 2021, American Chemical Society (ACS)

    Professor Bryan M. Wong

  110. NIC-CAGE: An open-source software package for predicting optimal control fields in photo-excited chemical systems

    Article • Computer Physics Communications, January 2021, Elsevier

    Xian Wang, Professor Bryan M. Wong

  111. Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems

    Article • Journal of Physics Condensed Matter, December 2020, Institute of Physics Publishing

    Professor Bryan M. Wong

  112. Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab Initio Molecular Dynamics

    Article • The Journal of Physical Chemistry Letters, December 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  113. Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics

    Article • December 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  114. Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

    Article • November 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  115. Improved Band Gaps and Structural Properties from Wannier-Fermi-Lowdin Self-Interaction Corrections for Periodic Systems

    Article • October 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  116. Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

    Article • September 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  117. Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields

    Article • September 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  118. Single amino acid bionanozyme for environmental remediation

    Article • August 2020, Research Square

    Professor Bryan M. Wong

  119. Structural Dependence of Reductive Defluorination of Linear PFAS Compounds in a UV/Electrochemical System

    Article • Environmental Science & Technology, August 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  120. Ultrafast photoinduced band splitting and carrier dynamics in chiral tellurium nanosheets

    Article • Nature Communications, August 2020, Springer Science + Business Media

    Professor Bryan M. Wong

  121. NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

    Article • July 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  122. Ring currents modulate optoelectronic properties of aromatic chromophores at 25 T

    Article • Proceedings of the National Academy of Sciences, May 2020, Proceedings of the National Academy of Sciences

    Professor Bryan M. Wong

  123. NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

    Article • May 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  124. Charge-Density Induced Discrimination of Halides with a Rigid Dinuclear Copper(II) Complex

    Article • May 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  125. NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

    Article • May 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  126. Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

    Article • Journal of Chemical Theory and Computation, March 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  127. Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT Calculations

    Article • The Journal of Physical Chemistry B, March 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  128. Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

    Article • March 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  129. Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT Calculations

    Article • March 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  130. Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT Calculations

    Article • March 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  131. Fractional occupation numbers and self‐interaction correction‐scaling methods with the Fermi‐Löwdin orbital self‐interaction correction approach

    Article • Journal of Computational Chemistry, February 2020, Wiley

    Professor Bryan M. Wong

  132. Fractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach

    Article • January 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  133. Degradation of Perfluoroalkyl Ether Carboxylic Acids with Hydrated Electrons: Structure–Reactivity Relationships and Environmental Implications

    Article • Environmental Science & Technology, January 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  134. Fractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach

    Article • January 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  135. Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

    Article • January 2020, American Chemical Society (ACS)

    Professor Bryan M. Wong

  136. Harnessing deep neural networks to solve inverse problems in quantum dynamics: machine-learned predictions of time-dependent optimal control fields

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Xian Wang, Professor Bryan M. Wong

  137. Ab initio metadynamics calculations of dimethylamine for probing pKb variations in bulk vs. surface environments

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Professor Bryan M. Wong

  138. Charge-density induced discrimination of halides with a rigid dinuclear copper(ii) complex

    Article • Molecular Systems Design & Engineering, January 2020, Royal Society of Chemistry

    Professor Bryan M. Wong

  139. Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Professor Bryan M. Wong

  140. Charge density wave hampers exciton condensation in 1T−TiSe2<...

    Article • November 2019, American Physical Society (APS)

    Professor Bryan M. Wong

  141. Non-proteinaceous hydrolase comprised of a phenylalanine metallo-supramolecular amyloid-like structure

    Article • Nature Catalysis, September 2019, Springer Science + Business Media

    Professor Bryan M. Wong

  142. Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

    Article • The Journal of Physical Chemistry C, September 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  143. Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

    Article • September 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  144. A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal

    Article • Environmental Science & Technology Letters, September 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  145. A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal

    Article • September 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  146. Materials Compatibility in Rechargeable Aluminum Batteries: Chemical and Electrochemical Properties between Vanadium Pentoxide and Chloroaluminate Ionic Liquids

    Article • Chemistry of Materials, August 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  147. Potential-Driven Electron Transfer Lowers the Dissociation Energy of the C–F Bond and Facilitates Reductive Defluorination of Perfluorooctane Sulfonate (PFOS)

    Article • ACS Applied Materials & Interfaces, August 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  148. Photochemistry of Plasmonic Titanium Nitride Nanocrystals

    Article • The Journal of Physical Chemistry C, August 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  149. Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon‐Sulfur [n]Helicenes

    Article • ChemPhotoChem, July 2019, Wiley

    Professor Bryan M. Wong

  150. Indirect but Efficient: Laser-Excited Electrons Can Drive Ultrafast Polarization Switching in Ferroelectric Materials

    Article • The Journal of Physical Chemistry Letters, June 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  151. An Experimental and Modeling Study of Nanoparticle Formation and Growth from Dimethylamine and Nitric Acid

    Article • The Journal of Physical Chemistry A, May 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  152. Covalent Atomic Bridges Enable Unidirectional Enhancement of Electronic Transport in Aligned Carbon Nanotubes

    Article • ACS Applied Materials & Interfaces, May 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  153. A high-spin ground-state donor-acceptor conjugated polymer

    Article • Science Advances, May 2019, American Association for the Advancement of Science

    Professor Bryan M. Wong

  154. Covalent Atomic Bridges Enable Unidirectional Enhancement of Electronic Transport in Aligned Carbon Nanotubes

    Article • April 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  155. A New Interpretation of the Structure and Solvent Dependence of the Far UV Circular Dichroism Spectrum of Short Oligopeptides

    Article • April 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  156. Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems

    Article • Journal of Chemical Theory and Computation, March 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  157. Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems

    Article • March 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  158. Defluorination of Per- and Polyfluoroalkyl Substances (PFASs) with Hydrated Electrons: Structural Dependence and Implications to PFAS Remediation and Management

    Article • Environmental Science & Technology, March 2019, American Chemical Society (ACS)

    Professor Bryan M. Wong

  159. A new interpretation of the structure and solvent dependence of the far UV circular dichroism spectrum of short oligopeptides

    Article • Chemical Communications, January 2019, Royal Society of Chemistry

    Professor Bryan M. Wong

  160. The diamine cation is not a chemical example where density functional theory fails

    Article • Nature Communications, November 2018, Springer Science + Business Media

    Professor Bryan M. Wong

  161. Additional Insights between Fermi–Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT

    Article • The Journal of Physical Chemistry Letters, October 2018, American Chemical Society (ACS)

    Professor Bryan M. Wong

  162. A Highly Stretchy, Transparent Elastomer with the Capability to Automatically Self‐Heal Underwater

    Article • Advanced Materials, October 2018, Wiley

    Professor Bryan M. Wong

  163. Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken‐Symmetry DFT and new CCSD(T) benchmarks

    Article • Journal of Computational Chemistry, October 2018, Wiley

    Professor Bryan M. Wong

  164. Confined Lithium–Sulfur Reactions in Narrow-Diameter Carbon Nanotubes Reveal Enhanced Electrochemical Reactivity

    Article • ACS Nano, September 2018, American Chemical Society (ACS)

    Professor Bryan M. Wong

  165. High Magnetic Field Detunes Vibronic Resonances in Photosynthetic Light Harvesting

    Article • The Journal of Physical Chemistry Letters, September 2018, American Chemical Society (ACS)

    Professor Bryan M. Wong

  166. Size resolved chemical composition of nanoparticles from reactions of sulfuric acid with ammonia and dimethylamine

    Article • Aerosol Science and Technology, August 2018, Taylor & Francis

    Professor Bryan M. Wong, James Smith

  167. Thermoelectric Performance of an Open-Shell Donor–Acceptor Conjugated Polymer Doped with a Radical-Containing Small Molecule

    Article • Macromolecules, May 2018, American Chemical Society (ACS)

    Professor Bryan M. Wong

  168. Correlating Li+-Solvation Structure and its Electrochemical Reaction Kinetics with Sulfur in Subnano Confinement

    Article • The Journal of Physical Chemistry Letters, March 2018, American Chemical Society (ACS)

    Professor Bryan M. Wong

  169. Preferential Charge Generation at Aggregate Sites in Narrow Band Gap Infrared Photoresponsive Polymer Semiconductors

    Article • Advanced Optical Materials, February 2018, Wiley

    Professor Bryan M. Wong

  170. An MM and QM Study of Biomimetic Catalysis of Diels-Alder Reactions Using Cyclodextrins

    Article • Catalysts, January 2018, MDPI AG

    Professor Bryan M. Wong

  171. Highly selective and sensitive macrocycle-based dinuclear foldamer for fluorometric and colorimetric sensing of citrate in water

    Article • Scientific Reports, January 2018, Springer Science + Business Media

    Professor Bryan M. Wong

  172. Effect of quantum tunneling on the efficiency of excitation energy transfer in plasmonic nanoparticle chain waveguides

    Article • Journal of Materials Chemistry C, January 2018, Royal Society of Chemistry

    Professor Bryan M. Wong

  173. Is a cross-β-sheet structure of low molecular weight peptides necessary for the formation of fibrils and peptide hydrogels?

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Bryan M. Wong

  174. Outstanding Reviewers for Journal of Materials Chemistry C in 2017

    Article • Journal of Materials Chemistry C, January 2018, Royal Society of Chemistry

    Professor Bryan M. Wong

  175. Persistent radical anion polymers based on naphthalenediimide and a vinylene spacer

    Article • RSC Advances, January 2018, Royal Society of Chemistry

    Professor Bryan M. Wong

  176. Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs Dispersion

    Article • Journal of Chemical Theory and Computation, December 2017, American Chemical Society (ACS)

    Professor Bryan M. Wong

  177. Anion Complexation Studies of 3-Nitrophenyl-Substituted Tripodal Thiourea Receptor: A Naked-Eye Detection of Sulfate via Fluoride Displacement Assay

    Article • ACS Omega, December 2017, American Chemical Society (ACS)

    Professor Bryan M. Wong

  178. Correction to Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas

    Article • Journal of Chemical Theory and Computation, November 2017, American Chemical Society (ACS)

    Professor Bryan M. Wong

  179. Polycation Binders: An Effective Approach toward Lithium Polysulfide Sequestration in Li–S Batteries

    Article • ACS Energy Letters, October 2017, American Chemical Society (ACS)

    Professor Bryan M. Wong

  180. Solvation Structure of Surface-Supported Amine Fragments: A Molecular Dynamics Study

    Article • The Journal of Physical Chemistry C, September 2017, American Chemical Society (ACS)

    Professor Bryan M. Wong

  181. On the non-thermal plasma synthesis of nickel nanoparticles

    Article • Plasma Processes and Polymers, August 2017, Wiley

    Professor Bryan M. Wong

  182. Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas

    Article • Journal of Chemical Theory and Computation, July 2017, American Chemical Society (ACS)

    Professor Bryan M. Wong

  183. Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach

    Article • Journal of Chemical Theory and Computation, March 2017, American Chemical Society (ACS)

    Professor Bryan M. Wong

  184. A Non-Thermal Plasma Route to Plasmonic TiN Nanoparticles

    Article • The Journal of Physical Chemistry C, January 2017, American Chemical Society (ACS)

    Professor Bryan M. Wong

  185. Donor–acceptor polymers with tunable infrared photoresponse

    Article • Polymer Chemistry, January 2017, Royal Society of Chemistry

    Professor Bryan M. Wong

  186. Sulfate radical oxidation of aromatic contaminants: a detailed assessment of density functional theory and high-level quantum chemical methods

    Article • Environmental Science Processes & Impacts, January 2017, Royal Society of Chemistry

    Professor Bryan M. Wong

  187. A Transparent, Self‐Healing, Highly Stretchable Ionic Conductor

    Article • Advanced Materials, December 2016, Wiley

    Professor Bryan M. Wong

  188. Sultam-Based Hetero[5]helicene: Synthesis, Structure, and Crystallization-Induced Emission Enhancement

    Article • ACS Omega, December 2016, American Chemical Society (ACS)

    Professor Bryan M. Wong

  189. Electric potential invariants and ions-in-molecules effective potentials for molecular Rydberg states

    Article • The Journal of Chemical Physics, December 2016, American Institute of Physics

    Professor Bryan M. Wong

  190. Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study

    Article • The Journal of Physical Chemistry C, November 2016, American Chemical Society (ACS)

    Professor Bryan M. Wong

  191. Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations

    Article • The Journal of Physical Chemistry Letters, October 2016, American Chemical Society (ACS)

    Professor Bryan M. Wong

  192. Structural and Electronic Properties of Graphdiyne Carbon Nanotubes from Large-Scale DFT Calculations

    Article • The Journal of Physical Chemistry C, August 2016, American Chemical Society (ACS)

    Professor Bryan M. Wong

  193. Polarizabilities of π-Conjugated Chains Revisited: Improved Results from Broken-Symmetry Range-Separated DFT and New CCSD(T) Benchmarks

    Article • Journal of Chemical Theory and Computation, July 2016, American Chemical Society (ACS)

    Professor Bryan M. Wong

  194. Effect of Dipolar Molecule Structure on the Mechanism of Graphene-Enhanced Raman Scattering

    Article • The Journal of Physical Chemistry C, June 2016, American Chemical Society (ACS)

    Professor Bryan M. Wong

  195. Unusual Bandgap Oscillations in Template-Directed π-Conjugated Porphyrin Nanotubes

    Article • The Journal of Physical Chemistry Letters, June 2016, American Chemical Society (ACS)

    Professor Bryan M. Wong

  196. Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys

    Article • The Journal of Chemical Physics, May 2016, American Institute of Physics

    Professor Bryan M. Wong

  197. Iterative Reductive Aromatization/Ring-Closing Metathesis Strategy toward the Synthesis of Strained Aromatic Belts

    Article • Journal of the American Chemical Society, May 2016, American Chemical Society (ACS)

    Professor Bryan M. Wong

  198. Investigating the Reactivity of 1,4-Anthracene-Incorporated Cycloparaphenylene

    Article • Organic Letters, March 2016, American Chemical Society (ACS)

    Professor Bryan M. Wong

  199. Real-Time Quantum Dynamics Reveals Complex, Many-Body Interactions in Solvated Nanodroplets

    Article • Journal of Chemical Theory and Computation, March 2016, American Chemical Society (ACS)

    Professor Bryan M. Wong

  200. Solid state lithiation–delithiation of sulphur in sub-nano confinement: a new concept for designing lithium–sulphur batteries

    Article • Chemical Science, January 2016, Royal Society of Chemistry

    Professor Bryan M. Wong

  201. Density Functional Theory Methods for Computing and Predicting Mechanical Properties

    Article • January 2016, Springer Science + Business Media

    Professor Bryan M. Wong

  202. Ultrafast Dynamics at 25T in Photosynthetic Protein Complexes

    Article • January 2016, Optical Society of America (OSA)

    Professor Bryan M. Wong

  203. Giant Raman Response to the Encapsulation of Sulfur in Narrow Diameter Single-Walled Carbon Nanotubes

    Article • Journal of the American Chemical Society, December 2015, American Chemical Society (ACS)

    Professor Bryan M. Wong

  204. Breaking Badly: DFT-D2 Gives Sizeable Errors for Tensile Strengths in Palladium-Hydride Solids

    Article • Journal of Chemical Theory and Computation, October 2015, American Chemical Society (ACS)

    Professor Bryan M. Wong

  205. Isolation of Pristine Electronics Grade Semiconducting Carbon Nanotubes by Switching the Rigidity of the Wrapping Polymer Backbone on Demand

    Article • ACS Nano, September 2015, American Chemical Society (ACS)

    Professor Bryan M. Wong

  206. Linearity response of Ca2+-doped CeBr3as a function of gamma-ray energy

    Article • August 2015, SPIE

    Professor Bryan M. Wong

  207. Poly((2-alkylbenzo[1,2,3]triazole-4,7-diyl)vinylene)s for organic solar cells

    Article • Journal of Polymer Science Part B Polymer Physics, July 2015, Wiley

    Professor Bryan M. Wong

  208. Quantum confinement of excitons in wurtzite InP nanowires

    Article • Journal of Applied Physics, May 2015, American Institute of Physics

    Professor Bryan M. Wong

  209. The Importance of Short- and Long-Range Exchange on Various Excited State Properties of DNA Monomers, Stacked Complexes, and Watson–Crick Pairs

    Article • Journal of Chemical Theory and Computation, May 2015, American Chemical Society (ACS)

    Professor Bryan M. Wong

  210. A prediction of dislocation-free CdTe/CdS photovoltaic multilayers via nano-patterning and composition grading

    Article • Progress in Photovoltaics Research and Applications, May 2015, Wiley

    Professor Bryan M. Wong

  211. Colorimetric and optical discrimination of halides by a simple chemosensor

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Professor Bryan M. Wong

  212. Binding and selectivity of dihydrogen phosphate by H-bond donors and acceptors in a tripodal-based thiourea receptor

    Article • Tetrahedron Letters, January 2015, Elsevier

    Professor Bryan M. Wong, Dr. Ismet Basaran

  213. Assessing backbone solvation effects in the conformational propensities of amino acid residues in unfolded peptides

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Bryan M. Wong

  214. A highly efficient dinuclear Cu(ii) chemosensor for colorimetric and fluorescent detection of cyanide in water

    Article • RSC Advances, October 2014, Royal Society of Chemistry

    Professor Bryan M. Wong

  215. Analytical Bond-Order Potential for the Cd–Te–Se Ternary System

    Article • The Journal of Physical Chemistry C, September 2014, American Chemical Society (ACS)

    Professor Bryan M. Wong

  216. Macromol. Rapid Commun. 17/2014

    Article • Macromolecular Rapid Communications, September 2014, Wiley

    Professor Bryan M. Wong

  217. Solution-Processable Donor-Acceptor Polymers with Modular Electronic Properties and Very Narrow Bandgaps

    Article • Macromolecular Rapid Communications, June 2014, Wiley

    Professor Bryan M. Wong

  218. Orientation of a Monolayer of Dipolar Molecules on Graphene from X-ray Absorption Spectroscopy

    Article • Langmuir, February 2014, American Chemical Society (ACS)

    Professor Bryan M. Wong

  219. An exclusive fluoride receptor: fluoride-induced proton transfer to a quinoline-based thiourea

    Article • Tetrahedron Letters, February 2014, Elsevier

    Professor Bryan M. Wong, Dr. Ismet Basaran

  220. Raman Enhancement of a Dipolar Molecule on Graphene

    Article • The Journal of Physical Chemistry C, January 2014, American Chemical Society (ACS)

    Professor Bryan M. Wong

  221. Understanding Gas Phase Modifier Interactions in Rapid Analysis by Differential Mobility-Tandem Mass Spectrometry

    Article • Journal of the American Society for Mass Spectrometry, January 2014, American Chemical Society (ACS)

    Professor Bryan M. Wong

  222. Results for aliovalent doping of CeBr3 with Ca2+

    Article • Journal of Applied Physics, January 2014, American Institute of Physics

    Professor Bryan M. Wong

  223. Novel metal–organic framework linkers for light harvesting applications

    Article • Chemical Science, January 2014, Royal Society of Chemistry

    Professor Bryan M. Wong

  224. Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Bryan M. Wong

  225. Energy and charge transfer by donor–acceptor pairs confined in a metal–organic framework: a spectroscopic and computational investigation

    Article • Journal of Materials Chemistry A, January 2014, Royal Society of Chemistry

    Professor Bryan M. Wong

  226. Anion directed conformational diversities of an arene based hexa-amide receptor and recognition of the [F4(H2O)6]4− cluster

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Professor Bryan M. Wong

  227. A refined parameterization of the analytical Cd–Zn–Te bond-order potential

    Article • Journal of Molecular Modeling, November 2013, Springer Science + Business Media

    Professor Bryan M. Wong

  228. Functionalization of Single-Wall Carbon Nanotubes with Chromophores of Opposite Internal Dipole Orientation

    Article • ACS Applied Materials & Interfaces, October 2013, American Chemical Society (ACS)

    Professor Bryan M. Wong

  229. Studies on Ca2+-doped CeBr3scintillating materials

    Article • September 2013, SPIE

    Professor Bryan M. Wong

  230. Nano-Ordering of Donor-Acceptor Interactions Using Metal-Organic Frameworks as Scaffolds

    Article • ECS Transactions, August 2013, The Electrochemical Society

    Professor Bryan M. Wong

  231. Atomistic potentials for palladium–silver hydrides

    Article • Modelling and Simulation in Materials Science and Engineering, April 2013, Institute of Physics Publishing

    Professor Bryan M. Wong

  232. Optical, Structural, and Numerical Investigations of GaAs/AlGaAs Core–Multishell Nanowire Quantum Well Tubes

    Article • Nano Letters, March 2013, American Chemical Society (ACS)

    Professor Bryan M. Wong

  233. Bridgehead Imine Substituted Cyclopentadithiophene Derivatives: An Effective Strategy for Band Gap Control in Donor–Acceptor Polymers

    Article • Macromolecules, February 2013, American Chemical Society (ACS)

    Professor Bryan M. Wong

  234. Physical removal of metallic carbon nanotubes from nanotube network devices using a thermal and fluidic process

    Article • Nanotechnology, February 2013, Institute of Physics Publishing

    Professor Bryan M. Wong

  235. Electronic structure of the S1state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

    Article • Journal of Computational Chemistry, January 2013, Wiley

    Professor Bryan M. Wong

  236. Photophysical and theoretical investigations of the [8]cycloparaphenylene radical cation and its charge-resonance dimer

    Article • Chemical Science, January 2013, Royal Society of Chemistry

    Professor Bryan M. Wong

  237. A new approach toward transition state spectroscopy

    Article • Faraday Discussions, January 2013, Royal Society of Chemistry

    Professor Bryan M. Wong

  238. Optical spectroscopy of quantum confined states in GaAs/AlGaAs quantum well tubes

    Article • January 2013, American Institute of Physics

    Professor Bryan M. Wong

  239. Analytical bond-order potential for the Cd-Zn-Te ternary system

    Article • Physical Review B, December 2012, American Physical Society (APS)

    Professor Bryan M. Wong

  240. Synthesis, Characterization, and Computational Studies of Cycloparaphenylene Dimers

    Article • Journal of the American Chemical Society, December 2012, American Chemical Society (ACS)

    Professor Bryan M. Wong

  241. Spectral- and Pulse-Shape Discrimination in Triplet-Harvesting Plastic Scintillators

    Article • IEEE Transactions on Nuclear Science, December 2012, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Bryan M. Wong

  242. PAMELA: An open-source software package for calculating nonlocal exact exchange effects on electron gases in core-shell nanowires

    Article • AIP Advances, September 2012, American Institute of Physics

    Professor Bryan M. Wong

  243. Molecular Dynamics Studies of Dislocations in CdTe Crystals from a New Bond Order Potential

    Article • The Journal of Physical Chemistry C, August 2012, American Chemical Society (ACS)

    Professor Bryan M. Wong

  244. An Efficient and Accurate Formalism for the Treatment of Large Amplitude Intramolecular Motion

    Article • Journal of Chemical Theory and Computation, August 2012, American Chemical Society (ACS)

    Professor Bryan M. Wong

  245. Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases

    Article • Journal of Chemical Theory and Computation, August 2012, American Chemical Society (ACS)

    Professor Bryan M. Wong

  246. A Self-Assembled Fluoride–Water Cyclic Cluster of [F(H 2 O)] 4 4– in a Molecular Box

    Article • Journal of the American Chemical Society, July 2012, American Chemical Society (ACS)

    Professor Bryan M. Wong

  247. Defect formation dynamics during CdTe overlayer growth

    Article • Physical Review B, June 2012, American Physical Society (APS)

    Professor Bryan M. Wong

  248. Melt-Growth Dynamics in CdTe Crystals

    Article • Physical Review Letters, June 2012, American Physical Society (APS)

    Professor Bryan M. Wong

  249. Comparison of Molecular Dynamics with Classical Density Functional and Poisson–Boltzmann Theories of the Electric Double Layer in Nanochannels

    Article • Journal of Chemical Theory and Computation, June 2012, American Chemical Society (ACS)

    Professor Bryan M. Wong

  250. High-fidelity simulations of CdTe vapor deposition from a bond-order potential-based molecular dynamics method

    Article • Physical Review B, June 2012, American Physical Society (APS)

    Professor Bryan M. Wong

  251. Analytical bond-order potential for the cadmium telluride binary system

    Article • Physical Review B, March 2012, American Physical Society (APS)

    Professor Bryan M. Wong

  252. Spectroscopic, Structural, and Theoretical Studies of Halide Complexes with a Urea-Based Tripodal Receptor

    Article • Inorganic Chemistry, March 2012, American Chemical Society (ACS)

    Professor Bryan M. Wong

  253. A Quinoline Based bis-Urea Receptor for Anions: A Selective Receptor for Hydrogen Sulfate

    Article • Natural Product Communications, March 2012, SAGE Publications

    Professor Bryan M. Wong

  254. Publisher's Note: “A quantum defect model for the s , p , d , and f ...

    Article • The Journal of Chemical Physics, February 2012, American Institute of Physics

    Professor Bryan M. Wong

  255. Self-assembly of ordered water tetramers in an encapsulated [Br(H2O)12]− complex

    Article • Chemical Communications, January 2012, Royal Society of Chemistry

    Professor Bryan M. Wong

  256. Reversible, opto-mechanically induced spin-switching in a nanoribbon-spiropyran hybrid material

    Article • Nanoscale, January 2012, Royal Society of Chemistry

    Professor Bryan M. Wong

  257. Anomalous Optoelectronic Properties of Chiral Carbon Nanorings…and One Ring to Rule Them All(23)

    Article • The Journal of Physical Chemistry Letters, November 2011, American Chemical Society (ACS)

    Professor Bryan M. Wong

  258. Spectroscopic Properties of Nanotube–Chromophore Hybrids

    Article • ACS Nano, October 2011, American Chemical Society (ACS)

    Professor Bryan M. Wong

  259. Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations

    Article • The Journal of Physical Chemistry C, September 2011, American Chemical Society (ACS)

    Professor Bryan M. Wong

  260. Electron beam synthesis of metal and semiconductor nanoparticles using metal–organic frameworks as ordered precursors

    Article • Nanotechnology, August 2011, Institute of Physics Publishing

    Professor Bryan M. Wong

  261. Nanoscale Effects on Heterojunction Electron Gases in GaN/AlGaN Core/Shell Nanowires

    Article • Nano Letters, August 2011, American Chemical Society (ACS)

    Professor Bryan M. Wong

  262. Self-assembled cyclic oligothiophene nanotubes: Electronic properties from a dispersion-corrected hybrid functional

    Article • Physical Review B, August 2011, American Physical Society (APS)

    Professor Bryan M. Wong

  263. Accuracy of existing atomic potentials for the CdTe semiconductor compound

    Article • The Journal of Chemical Physics, June 2011, American Institute of Physics

    Professor Bryan M. Wong

  264. A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling

    Article • Journal of Chemical Theory and Computation, June 2011, American Chemical Society (ACS)

    Professor Bryan M. Wong

  265. Thermochemistry of Alane Complexes for Hydrogen Storage: A Theoretical and Experimental Investigation

    Article • The Journal of Physical Chemistry C, April 2011, American Chemical Society (ACS)

    Professor Bryan M. Wong

  266. A C 3 Symmetric Nitrate Complex with a Thiophene-Based Tripodal Receptor

    Article • Crystal Growth & Design, April 2011, American Chemical Society (ACS)

    Professor Bryan M. Wong

  267. A quantum defect model for the s , p , d , and f Rydberg series ...

    Article • The Journal of Chemical Physics, March 2011, American Institute of Physics

    Professor Bryan M. Wong, Robert Field

  268. Electronically Excited States of Vitamin B 12 : Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated ab Initio Methods

    Article • The Journal of Physical Chemistry A, February 2011, American Chemical Society (ACS)

    Professor Bryan M. Wong

  269. Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory

    Article • Journal of Chemical Theory and Computation, December 2010, American Chemical Society (ACS)

    Professor Bryan M. Wong

  270. Stress Sensing in Polycaprolactone Films via an Embedded Photochromic Compound

    Article • ACS Applied Materials & Interfaces, June 2010, American Chemical Society (ACS)

    Professor Bryan M. Wong

  271. Charge-Assisted Encapsulation of Two Chlorides by a Hexaprotonated Azamacrocycle

    Article • Crystal Growth & Design, April 2010, American Chemical Society (ACS)

    Professor Bryan M. Wong

  272. Formation of an Amine-Water Cyclic Pentamer: A New Type of Water Cluster in a Polyazacryptand

    Article • Crystal Growth & Design, April 2010, American Chemical Society (ACS)

    Professor Bryan M. Wong

  273. Rational design of a macrocycle-based chemosensor for anions

    Article • Tetrahedron Letters, March 2010, Elsevier

    Professor Bryan M. Wong

  274. Optoelectronic Properties of Carbon Nanorings: Excitonic Effects from Time-Dependent Density Functional Theory

    Article • The Journal of Physical Chemistry C, December 2009, American Chemical Society (ACS)

    Professor Bryan M. Wong

  275. Color Detection Using Chromophore-Nanotube Hybrid Devices

    Article • Nano Letters, March 2009, American Chemical Society (ACS)

    Professor Bryan M. Wong

  276. Enhanced photocurrent efficiency of a carbon nanotube p–n junction electromagnetically coupled to a photonic structure

    Article • Journal of Physics D Applied Physics, February 2009, Institute of Physics Publishing

    Professor Bryan M. Wong

  277. Noncovalent interactions in supramolecular complexes: A study on corannulene and the double concave buckycatcher

    Article • Journal of Computational Chemistry, January 2009, Wiley

    Professor Bryan M. Wong

  278. Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor Bryan M. Wong

  279. Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study

    Article • The Journal of Chemical Physics, December 2008, American Institute of Physics

    Professor Bryan M. Wong

  280. (E)-4-[(4-Nitrophenyl)diazenyl]phenyl anthracene-9-carboxylate

    Article • Acta Crystallographica Section E Structure Reports Online, November 2008, International Union of Crystallography

    Professor Bryan M. Wong

  281. Separation of long-range and short-range interactions in Rydberg states of diatomic molecules

    Article • The Journal of Chemical Physics, May 2008, American Institute of Physics

    Professor Bryan M. Wong

  282. Evolution of Chemical Bonding during HCN⇄HNC Isomerization as Revealed through Nuclear Quadrupole Hyperfine Structure

    Article • Angewandte Chemie, April 2008, Wiley

    Professor Bryan M. Wong

  283. Evolution of Chemical Bonding during HCN⇄HNC Isomerization as Revealed through Nuclear Quadrupole Hyperfine Structure

    Article • Angewandte Chemie, April 2008, Wiley

    Professor Bryan M. Wong

  284. An embedded-atom method interatomic potential for Pd–H alloys

    Article • Journal of Materials Research, March 2008, Springer Science + Business Media

    Professor Bryan M. Wong

  285. (E)-2-{Ethyl[4-(4-nitrophenyldiazenyl)phenyl]amino}ethyl anthracene-9-carboxylate

    Article • Acta Crystallographica Section E Structure Reports Online, February 2008, International Union of Crystallography

    Professor Bryan M. Wong

  286. Nuclear quadrupole hyperfine structure in HC14N/H14NC and DC15N/D15NC isomerization: a diagnostic tool for characterizing vibrational localization

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Professor Bryan M. Wong

  287. Charge-Transfer Properties of Dye-Sensitized Solar Cells via Long-Range-Corrected Density Functional Theory

    Article • MRS Proceedings, January 2008, Cambridge University Press

    Professor Bryan M. Wong

  288. Studies of intersystem crossing dynamics in acetylene

    Article • The Journal of Chemical Physics, May 2007, American Institute of Physics

    Professor Bryan M. Wong

  289. Thermodynamic calculations for molecules with asymmetric internal rotors. II. Application to the 1,2-dihaloethanes

    Article • Journal of Computational Chemistry, January 2007, Wiley

    Professor Bryan M. Wong

  290. Thermodynamic calculations for molecules with asymmetric internal rotors—application to 1,3-butadiene

    Article • Journal of Computational Chemistry, January 2007, Wiley

    Professor Bryan M. Wong

  291. Electronic Signatures of Large Amplitude Motions:  Dipole Moments of Vibrationally Excited Local-Bend and Local-Stretch States of S 0 Acetylene †

    Article • The Journal of Physical Chemistry B, September 2006, American Chemical Society (ACS)

    Professor Bryan M. Wong

  292. Accurate Inertias for Large-Amplitude Motions:  Improvements on Prevailing Approximations

    Article • The Journal of Physical Chemistry A, May 2006, American Chemical Society (ACS)

    Professor Bryan M. Wong

  293. Analytical calculations of molecular integrals for multielectron R-matrix methods

    Article • The Journal of Chemical Physics, January 2006, American Institute of Physics

    Professor Bryan M. Wong

  294. Effects of large-amplitude torsions on partition functions: beyond the conventional separability assumption

    Article • Molecular Physics, March 2005, Taylor & Francis

    Professor Bryan M. Wong

  295. A theoretical and experimental kinetic study of phenyl radical addition to butadiene

    Article • Proceedings of the Combustion Institute, January 2005, Elsevier

    Professor Bryan M. Wong

  296. Temperature and Molecular Size Dependence of the High-Pressure Limit

    Article • The Journal of Physical Chemistry A, August 2003, American Chemical Society (ACS)

    Professor Bryan M. Wong

  297. Defluorination of Per- and Polyfluoroalkyl Substances (PFASs) with Hydrated Electrons: Structural Dependence and Implications to PFAS Remediation and Management

    Article • American Chemical Society (ACS)

    Professor Bryan M. Wong

  298. Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs Dispersion

    Article • American Chemical Society (ACS)

    Professor Bryan M. Wong

  299. Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations

    Article • American Chemical Society (ACS)

    Professor Bryan M. Wong