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Nature Chemistry|March 25, 2011
Dihydrogen contacts in alkanes are subtle but not faintJorge Echeverría, Gabriel Aullón, David Danovich, et al.Journal of Chemical Theory and Computation|November 26, 2015
How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir?Runhua Kang, Wenzhen Lai, Jiannian Yao, et al.Inorganic Chemistry|April 9, 2013
What factors control O2 binding and release thermodynamics in mononuclear ruthenium water oxidation catalysts? A theoretical explorationGuiling Zhang, Kejuan Chen, Hui Chen, et al.ACS Central Science|May 11, 2016
Tuning the Ground State Symmetry of Acetylenyl RadicalsTao Zeng, David Danovich, Sason Shaik, et al.Physical Chemistry Chemical Physics : PCCP|April 28, 2021
Quantum mechanical tunnelling: the missing term to achieve sub-kJ mol-1 barrier heightsSebastian Kozuch, Tim Schleif, Amir KartonPhysical Chemistry Chemical Physics : PCCP|September 13, 2021
Yet another perspective on hole interactionsNaziha Tarannam, Rahul Shukla, Sebastian KozuchChemistry (Weinheim an Der Bergstrasse, Germany)|July 26, 2018
Ping-Pong Tunneling Reactions: Can Fluoride Jump at Absolute Zero?Ashim Nandi, Adam Sucher, Sebastian KozuchThe Journal of Physical Chemistry. A|November 27, 2025
Quantum Tunneling Effects in the Fluxional Armilenyl CationSindy J Rodríguez-Sotelo, Sebastian KozuchAngewandte Chemie (International Ed. in English)|December 22, 2022
Mechanistic Insight into Peptidyl-Cysteine Oxidation by the Copper-Dependent Formylglycine-Generating EnzymeYao Wu, Cong Zhao, Yanzhuang Su, et al.Journal of Chemical Theory and Computation|November 28, 2015
Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM CalculationsHui Chen, Jinshuai Song, Wenzhen Lai, et al.Pageof 34