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Physical Chemistry

Working Paper

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

Sharma Yamijala, Giorgio Nava, Zulfikhar A. Ali, Davide Beretta, Bryan Wong, Lorenzo Mangolini

409

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Theoretical and Computational Chemistry

Working Paper

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

Hassen Dakhlaoui, Shaffa Almansour, Walid Belhadj, Bryan Wong

128

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Physical Chemistry

Working Paper

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

Sohag Biswas, Hyuna Kwon, Kelley Barsanti, Nanna Myllys, James N. Smith, Bryan Wong

587

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Physical Chemistry

Working Paper

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

Ravindra Shinde, Sharma Yamijala, Bryan Wong

334

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Theoretical and Computational Chemistry

Working Paper

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

Kota Hanasaki, Zulfikhar Ali, Min Choi, Mauro Del Ben, Bryan Wong

134

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Materials Science

Working Paper

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

Mingguang Chen, Wangxiang Li, Anshuman Kumar, Guanghui Li, Mikhail Itkis, Bryan Wong, elena bekyarova

455

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Biological and Medicinal Chemistry

Working Paper

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

Anshuman Kumar, Reinhard Schweitzer-Stenner, Bryan Wong

356

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Physical Chemistry

Working Paper

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

Sharma Yamijala, Ravindra Shinde, Bryan Wong

733

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Earth, Space, and Environmental Chemistry

Working Paper

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

Hyuna Kwon, Zulfikhar Ali, Bryan Wong

55

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Physical Chemistry

Working Paper

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

Sharma Yamijala, Hyuna Kwon, Juchen Guo, Bryan Wong

607

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29 results in Bryan Wong in Authors: Bryan Wong

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

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

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

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

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

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

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

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

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

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

29 results in Authors: Bryan Wong