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Molecular Physics|March 10, 2022
Molecular Magnetizabilities Computed Via Finite Fields: Assessing Alternatives to MP2 and Revisiting Magnetic Exaltations in Aromatic and Antiaromatic SpeciesTim Stauch, Brad Ganoe, Jonathan Wong, et al.JACS Au|November 1, 2021
Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal SurfacesWan-Lu Li, Christianna N Lininger, Kaixuan Chen, et al.Journal of the American Chemical Society|April 14, 2021
Ambient-Temperature Hydrogen Storage via Vanadium(II)-Dihydrogen Complexation in a Metal-Organic FrameworkDavid E Jaramillo, Henry Z H Jiang, Hayden A Evans, et al.Journal of the American Chemical Society|August 2, 2024
Femtosecond Core-Level Spectroscopy Reveals Involvement of Triplet States in the Gas-Phase Photodissociation of Fe(CO)5Jan Troß, Juan E Arias-Martinez, Kevin Carter-Fenk, et al.Annual Review of Physical Chemistry|February 27, 2021
From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition AnalysisYuezhi Mao, Matthias Loipersberger, Paul R Horn, et al.Physical Chemistry Chemical Physics : PCCP|February 7, 2024
Quantum chemical modeling of hydrogen binding in metal-organic frameworks: validation, insight, predictions and challengesRomit Chakraborty, Justin J Talbot, Hengyuan Shen, et al.The Journal of Chemical Physics|April 28, 2023
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3Jonathan Wong, Brad Ganoe, Xiao Liu, et al.Physical Chemistry Chemical Physics : PCCP|April 22, 2021
Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metalsChristianna N Lininger, Joseph A Gauthier, Wan-Lu Li, et al.Journal of the American Chemical Society|May 23, 2022
Copper(III) Metallacyclopentadienes via Zirconocene Transfer and Reductive Elimination to an Isolable PhenanthrocyclobutadieneHarrison M Bergman, D Dawson Beattie, Rex C Handford, et al.Journal of the American Chemical Society|August 12, 2015
Critical Factors Driving the High Volumetric Uptake of Methane in Cu₃(btc)₂Zeric Hulvey, Bess Vlaisavljevich, Jarad A Mason, et al.Pageof 44