Showing results (11-20 of 82) with videos related to
Sort By:
Pageof 9
The Journal of Chemical Physics|November 19, 2024
Lagrangian formulation of nuclear-electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systemsJianhang Xu, Ruiyi Zhou, Tao E Li, et al.The Journal of Chemical Physics|July 10, 2024
Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFTChristopher Shepard, Ruiyi Zhou, John Bost, et al.Physical Review Letters|December 22, 2023
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous SystemsJianhang Xu, Ruiyi Zhou, Volker Blum, et al.The Journal of Chemical Physics|June 15, 2022
Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculationsJianhang Xu, Ruiyi Zhou, Zhen Tao, et al.The Journal of Chemical Physics|December 9, 2009
Toward accurate reaction energetics for molecular line growth at surface: Quantum Monte Carlo and density functional theory calculationsYosuke Kanai, Noboru TakeuchiThe Journal of Physical Chemistry Letters|July 7, 2021
Nuclear Quantum Effect and Its Temperature Dependence in Liquid Water from Random Phase Approximation via Artificial Neural NetworkYi Yao, Yosuke KanaiThe Journal of Physical Chemistry Letters|August 20, 2015
Biomimetic Carbon Nanotube for Catalytic CO2 Hydrolysis: First-Principles Investigation on the Role of Oxidation State and Metal Substitution in PorphyrinDonghwa Lee, Yosuke KanaiJournal of the American Chemical Society|March 23, 2006
Competing mechanisms in the optically activated functionalization of the hydrogen-terminated Si(111) surfaceYosuke Kanai, Annabella SelloniThe Journal of Chemical Physics|November 23, 2017
Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systemsYi Yao, Yosuke KanaiThe Journal of Chemical Physics|August 6, 2020
Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functionalYi Yao, Yosuke KanaiPageof 9