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Journal of the American Chemical Society|June 26, 2025
A 54.6 GHz Clock Transition in Ho3+ Electron Spin Qubits Assembled into a Metal-Organic FrameworkMiguel Gakiya-Teruya, Robert Stewart, Linqing Peng, et al.The Journal of Chemical Physics|July 24, 2023
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]- model employing state-of-the-art ab initio methodsVictor P Vysotskiy, Magne Torbjörnsson, Hao Jiang, et al.The Journal of Chemical Physics|July 30, 2005
Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-) multireference configuration interaction. VII. The hydrogen fluoride moleculeWim Cardoen, Robert J GdanitzThe Journal of Physical Chemistry. A|January 13, 2006
Transition-state energy and geometry, exothermicity, and van der Waals wells on the F + H2 --> FH + H ground-state surface calculated at the r12-ACPF-2 levelWim Cardoen, Robert Gdanitz, Jack SimonsThe Journal of Physical Chemistry Letters|March 7, 2022
Using Hyperoptimized Tensor Networks and First-Principles Electronic Structure to Simulate the Experimental Properties of the Giant {Mn84} TorusDian-Teng Chen, Phillip Helms, Ashlyn R Hale, et al.Science (New York, N.Y.)|December 2, 2017
Stripe order in the underdoped region of the two-dimensional Hubbard modelBo-Xiao Zheng, Chia-Min Chung, Philippe Corboz, et al.Journal of Chemical Theory and Computation|July 14, 2026
Reactive Chemistry at the Unrestricted Coupled Cluster Level: High-Throughput Calculations for Training Machine Learning PotentialsAlice E A Allen, Rui Li, Sakib Matin, et al.Chemical Science|October 4, 2017
Revisiting the polytopal rearrangements in penta-coordinate d7-metallocomplexes: modified Berry pseudorotation, octahedral switch, and butterfly isomerizationRubik Asatryan, Eli Ruckenstein, Johannes HachmannNature Communications|February 21, 2025
Ab initio quantum many-body description of superconducting trends in the cupratesZhi-Hao Cui, Junjie Yang, Johannes Tölle, et al.Physical Chemistry Chemical Physics : PCCP|February 9, 2019
Benchmarking DFT approaches for the calculation of polarizability inputs for refractive index predictions in organic polymersMohammad Atif Faiz Afzal, Johannes HachmannPageof 14