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Journal of Chemical Theory and Computation|December 4, 2015
Searching for Saddle Points by Using the Nudged Elastic Band Method: An Implementation for Gas-Phase SystemsNúria González-García, Jingzhi Pu, Àngels González-Lafont, et al.Journal of the American Chemical Society|October 20, 2005
Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductaseJingzhi Pu, Shuhua Ma, Mireia Garcia-Viloca, et al.The Journal of Physical Chemistry. B|June 2, 2022
Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM HamiltonianXiaoliang Pan, Richard Van, Evgeny Epifanovsky, et al.ACS Nano|August 14, 2023
Hybrid Metal-Ligand Interfacial Dipole Engineering of Functional Plasmonic Nanostructures for Extraordinary Responses of Optoelectronic PropertiesSumon Hati, Xuehui Yang, Prashant Gupta, et al.ACS Applied Materials & Interfaces|February 10, 2025
Anisotropically Shaped Plasmonic WO3- Nanostructure-Driven Ultrasensitive SERS Detection and Machine Learning-Based Differentiation of Nitro-ExplosivesM Vitoria Simas, Gregory A Davis, Sumon Hati, et al.Nanoscale|September 14, 2017
Elucidating the role of surface passivating ligand structural parameters in hole wave function delocalization in semiconductor cluster moleculesMeghan B Teunis, Mulpuri Nagaraju, Poulami Dutta, et al.The Journal of Chemical Physics|March 18, 2026
Enhancing Gaussian process regression-accelerated QM/MM free energy simulations using atomic environment descriptorsRyan Snyder, Dongru Li, Tinh Ho, et al.RSC Advances|February 10, 2023
Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulationsSongyuan Yao, Richard Van, Xiaoliang Pan, et al.Journal of Chemical Theory and Computation|July 20, 2021
Reaction Path-Force Matching in Collective Variables: Determining Ab Initio QM/MM Free Energy Profiles by Fitting Mean ForceBryant Kim, Ryan Snyder, Mulpuri Nagaraju, et al.Journal of Chemical Theory and Computation|September 1, 2021
Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme ReactionsXiaoliang Pan, Junjie Yang, Richard Van, et al.Pageof 5