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Combinatorial Chemistry & High Throughput Screening|January 7, 2012
Computer-aided drug design: lead discovery and optimizationMingli Xiang, Yu Cao, Wenjie Fan, et al.Journal of Computational Chemistry|January 28, 2016
Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD)Xin Zhang, Yuan Zhao, Honggao Yan, et al.Physical Chemistry Chemical Physics : PCCP|September 28, 2021
Molecular magnetism in nanodomains of isoreticular MIL-88(Fe)-MOFsSheeba Dawood, Surabhi Shaji, Gayani Pathiraja, et al.RSC Advances|May 6, 2022
Resonance-assisted/impaired anion-π interaction: towards the design of novel anion receptorsJuan Du, Changwei Wang, Shiwei Yin, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|March 18, 2020
Electride-Sponsored Radical-Controlled CO2 Reduction to Organic Acids: A Computational DesignMengyu Qi, Chuankai Tang, Zhongjun Zhou, et al.The Journal of Organic Chemistry|March 25, 2016
Why Do Enolate Anions Favor O-Alkylation over C-Alkylation in the Gas Phase? The Roles of Resonance and Inductive Effects in the Gas-Phase SN2 Reaction between the Acetaldehyde Enolate Anion and Methyl FluorideChristian G Seitz, Huaiyu Zhang, Yirong Mo, et al.Journal of Chemical Theory and Computation|November 25, 2015
Why Cyclooctatetraene Is Highly Stabilized: The Importance of "Two-Way" (Double) HyperconjugationJudy I Wu, Israel Fernández, Yirong Mo, et al.Physical Chemistry Chemical Physics : PCCP|April 15, 2011
Insight into the relative reactivity of "frustrated Lewis pairs" and stable carbenes in activating H2 and CH4: a comparative computational studyHaixia Li, Lili Zhao, Gang Lu, et al.Inorganic Chemistry|February 3, 2004
Enzymatic mechanism of Fe-only hydrogenase: density functional study on H-H making/breaking at the diiron cluster with concerted proton and electron transfersTaijin Zhou, Yirong Mo, Aimin Liu, et al.The Journal of Organic Chemistry|September 10, 2005
Y-aromaticity: why is the trimethylenemethane dication more stable than the butadienyl dication?Amy Dworkin, Rachel Naumann, Christopher Seigfred, et al.Pageof 980