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The Journal of Chemical Physics|December 18, 2023
Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyondHuanchen Zhai, Henrik R Larsson, Seunghoon Lee, et al.The Journal of Chemical Physics|July 2, 2018
Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymersMohammad Atif Faiz Afzal, Chong Cheng, Johannes HachmannThe Journal of Physical Chemistry. A|November 29, 2018
Roaming-like Mechanism for Dehydration of Diol RadicalsRubik Asatryan, Yudhajit Pal, Johannes Hachmann, et al.Nature Communications|April 7, 2023
Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistrySeunghoon Lee, Joonho Lee, Huanchen Zhai, et al.Chemical Science|November 26, 2019
A deep neural network model for packing density predictions and its application in the study of 1.5 million organic moleculesMohammad Atif Faiz Afzal, Aditya Sonpal, Mojtaba Haghighatlari, et al.Scientific Data|September 28, 2016
The Harvard organic photovoltaic datasetSteven A Lopez, Edward O Pyzer-Knapp, Gregor N Simm, 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.Journal of Chemical Theory and Computation|September 28, 2023
A Perspective on Sustainable Computational Chemistry Software Development and IntegrationRosa Di Felice, Maricris L Mayes, Ryan M Richard, et al.The Journal of Chemical Physics|July 17, 2020
Recent developments in the PySCF program packageQiming Sun, Xing Zhang, Samragni Banerjee, et al.Pageof 14