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ACS Applied Materials & Interfaces|January 18, 2022
Increasing Oxygen Balance Leads to Enhanced Performance in Environmentally Acceptable High-Energy Density Materials: Predictions from First-Principles Molecular Dynamics SimulationsDezhou Guo, Sergey V Zybin, Andrew P Chafin, et al.Physical Review Letters|March 10, 2012
Nonadiabatic study of dynamic electronic effects during brittle fracture of siliconPatrick L Theofanis, Andres Jaramillo-Botero, William A Goddard, et al.Chemical Senses|September 1, 2004
Predicted 3-D structures for mouse I7 and rat I7 olfactory receptors and comparison of predicted odor recognition profiles with experimentSpencer E Hall, Wely B Floriano, Nagarajan Vaidehi, et al.ACS Applied Materials & Interfaces|January 10, 2025
Nonprecious Triple-Atom Catalysts with Ultrahigh Activity for Electrochemical Reduction of Nitrate to Ammonia: A DFT ScreeningXiangyi Zhou, Mohsen Tamtaji, Weijun Zhou, et al.Nanoscale|December 4, 2023
Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogelsGiorgio Conter, Kailu Xiao, Xianqian Wu, et al.Journal of the American Chemical Society|May 6, 2015
The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2Yufeng Huang, Robert J Nielsen, William A Goddard, et al.The Journal of Physical Chemistry Letters|February 17, 2025
Tuning Electrochemical CO2 Reduction through Variation in Composition of the Cu-Pd Bimetallic Catalyst: Experimental and Theoretical InvestigationsSumit Gupta, Debarati Mukherjee, Tridip Das, et al.JACS Au|September 26, 2025
Dynamic Single-Atom Catalysts on Gallium To Overcome the Scaling Relationship Limit: AIMD Screening for CO2 Reduction and Hydrogen Evolution ReactionsMohsen Tamtaji, William A Goddard, Ziyang Hu, et al.The Journal of Physical Chemistry Letters|February 9, 2021
Reduction of N2 to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum MechanicsCharles B Musgrave, Sergey Morozov, William L Schinski, et al.Physical Chemistry Chemical Physics : PCCP|April 28, 2021
Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanicsMei Zheng, Andres Jaramillo-Botero, Xue-Hai Ju, et al.Pageof 76