Thermodynamic calculations for molecules with asymmetric internal rotors - application to 1, 3-butadiene. - Bryan M. Wong; Sumathy Raman (J. Comput. Chem., 2007)

Thermodynamic calculations for molecules with asymmetric internal rotors. II. Application to the 1, 2-dihaloethanes. - Bryan M. Wong; Maria M. Fadri; Sumathy Raman (J. Comput. Chem., 2008)

Noncovalent interactions in supramolecular complexes: A study on corannulene and the double concave buckycatcher. - Bryan M. Wong (J. Comput. Chem., 2009)

Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations. - Karina Kornobis; Neeraj Kumar; Piotr Lodowski; Maria Jaworska; Piotr Piecuch; Jesse J. Lutz; Bryan M. Wong; Pawel M. Kozlowski (J. Comput. Chem., 2013)

Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken-Symmetry DFT and new CCSD(T) benchmarks. - Lihua Xu; Anshuman Kumar 001; Bryan M. Wong (J. Comput. Chem., 2018)

Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach. - Fredy W. Aquino; Ravindra Shinde; Bryan M. Wong (J. Comput. Chem., 2020)

NIC-CAGE: An open-source software package for predicting optimal control fields in photo-excited chemical systems. - Akber Raza; Chengkuan Hong; Xian Wang; Anshuman Kumar 001; Christian R. Shelton; Bryan M. Wong (Comput. Phys. Commun., 2021)

Acceleration of Parallel-Blocked QR Decomposition of Tall-and-Skinny Matrices on FPGAs. - Jose M. Rodriguez Borbon; Junjie Huang; Bryan M. Wong; Walid A. Najjar (ACM Trans. Archit. Code Optim., 2021)

ML-based Performance Portability for Time-Dependent Density Functional Theory in HPC Environments. - Adrián Pérez Diéguez; Min Choi; Xinran Zhu; Bryan M. Wong; Khaled Z. Ibrahim (PMBS@SC, 2022)

HADOKEN: An open-source software package for predicting electron confinement effects in various nanowire geometries and configurations. - Cameron Chevalier; Bryan M. Wong (Comput. Phys. Commun., 2022)

KF K-means: A High Performance K-means Implementation using Kernel Fusion. - Kaiming Ouyang; Vincent Tran; Jinyang Liu 003; Bryan M. Wong; Zizhong Chen (IEEE Big Data, 2023)

Anatomy of High-Performance GEMM with Online Fault Tolerance on GPUs. - Shixun Wu; Yujia Zhai; Jinyang Liu 003; Jiajun Huang 001; Zizhe Jian; Bryan M. Wong; Zizhong Chen (ICS, 2023)

Implementation of real-time TDDFT for periodic systems in the open-source PySCF software package. - Kota Hanasaki; Zulfikhar A. Ali; Min Choi; Mauro Del Ben; Bryan M. Wong (J. Comput. Chem., 2023)

High-dimensional multi-fidelity Bayesian optimization for quantum control. - Marjuka F. Lazin; Christian R. Shelton; Simon N. Sandhofer; Bryan M. Wong (Mach. Learn. Sci. Technol., 2023)

FT-BLAS: A Fault Tolerant High Performance BLAS Implementation on x86 CPUs. - Yujia Zhai; Elisabeth Giem; Kai Zhao 008; Jinyang Liu 003; Jiajun Huang 001; Bryan M. Wong; Christian R. Shelton; Zizhong Chen (IEEE Trans. Parallel Distributed Syst., 2023)

FT K-Means: A High-Performance K-Means on GPU with Fault Tolerance. - Shixun Wu; Yitong Ding; Yujia Zhai; Jinyang Liu 003; Jiajun Huang 001; Zizhe Jian; Huangliang Dai; Sheng Di; Bryan M. Wong; Zizhong Chen; Franck Cappello (CLUSTER, 2024)

Cost-Effective Methodology for Complex Tuning Searches in HPC: Navigating Interdependencies and Dimensionality. - Adrián Pérez Diéguez; Min Choi; Mahmut Okyay; Mauro Del Ben; Bryan M. Wong; Khaled Z. Ibrahim (IPDPS (Workshops), 2024)

TRAVOLTA: GPU acceleration and algorithmic improvements for constructing quantum optimal control fields in photo-excited systems. - Jose M. Rodriguez Borbon; Xian Wang; Adrián Pérez Diéguez; Khaled Z. Ibrahim; Bryan M. Wong (Comput. Phys. Commun., 2024)

MISTER-T: An open-source software package for quantum optimal control of multi-electron systems on arbitrary geometries. - Yuan Chen; Mahmut Okyay; Bryan M. Wong (Comput. Phys. Commun., 2024)

SHORYUKEN: An open-source software package for calculating nonlocal exchange interactions in nanowires. - Yuan Chen; Simon N. Sandhofer; Bryan M. Wong (Comput. Phys. Commun., 2024)

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems. - Min Choi; Mahmut Okyay; Adrián Pérez Diéguez; Mauro Del Ben; Khaled Z. Ibrahim; Bryan M. Wong (Comput. Phys. Commun., 2024)

VAN-DAMME: GPU-accelerated and symmetry-assisted quantum optimal control of multi-qubit systems. - Jose M. Rodriguez Borbon; Xian Wang; Adrián Pérez Diéguez; Khaled Z. Ibrahim; Bryan M. Wong (Comput. Phys. Commun., 2025)