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Journal of the American Chemical Society|October 18, 2012
Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFIPaul M Zimmerman, Diana C Tranca, Joseph Gomes, et al.Journal of Chemical Theory and Computation|August 14, 2019
Development of an Advanced Force Field for Water Using Variational Energy Decomposition AnalysisAkshaya K Das, Lars Urban, Itai Leven, et al.The Journal of Physical Chemistry Letters|October 6, 2020
The Ground State Electronic Energy of BenzeneJanus J Eriksen, Tyler A Anderson, J Emiliano Deustua, et al.The Journal of Physical Chemistry Letters|November 3, 2022
Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal-Organic FrameworkRomit Chakraborty, Kurtis M Carsch, David E Jaramillo, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 15, 2017
Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and TheoryJeroen Van der Mynsbrugge, Amber Janda, Li-Chiang Lin, et al.Journal of Chemical Theory and Computation|October 27, 2025
More Numerical Precision for Less Compute Cost: Optimizing a Local Correlation Algorithm for Second Order Møller-Plesset Theory and Comparing against Pair Natural Orbital MethodsZhenling Wang, Haobo Ling, Tianyi Shi, et al.Journal of the American Chemical Society|August 9, 2013
Dissociative photoionization of glycerol and its dimer occurs predominantly via a ternary hydrogen-bridged ion-molecule complexFranziska Bell, Qiao N Ruan, Amir Golan, et al.The Journal of Physical Chemistry. A|July 13, 2023
Magic Numbers and Stabilities of Photoionized Water Clusters: Computational and Experimental Characterization of the Nanosolvated Hydronium IonCameron J Mackie, Wenchao Lu, Jiashu Liang, et al.Journal of Chemical Theory and Computation|January 3, 2023
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis SetsJiashu Liang, Zhe Wang, Jie Li, et al.Journal of Chemical Theory and Computation|May 8, 2023
The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional TheoryElliot Rossomme, Leonardo A Cunha, Wanlu Li, et al.Pageof 44