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Physical Chemistry Chemical Physics : PCCP|May 24, 2018
The rotation-vibration spectrum of methyl fluoride from first principlesAlec Owens, Andrey Yachmenev, Jochen Küpper, et al.The Journal of Chemical Physics|September 17, 2016
A highly accurate ab initio potential energy surface for methaneAlec Owens, Sergei N Yurchenko, Andrey Yachmenev, et al.Journal of the American Chemical Society|November 28, 2012
Theoretical study of the mechanism of the hydride transfer between ferredoxin-NADP+ reductase and NADP+: the role of Tyr303Isaias Lans, Milagros Medina, Edina Rosta, et al.Journal of the American Chemical Society|March 23, 2006
The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM studyAhmet Altun, Victor Guallar, Richard A Friesner, et al.Nature Chemistry|March 8, 2011
Coordination chemistry at carbonManuel Alcarazo, Christian W Lehmann, Anakuthil Anoop, et al.Journal of Chemical Theory and Computation|November 22, 2015
Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene JunctionsKakali Sen, Rachel Crespo-Otero, Oliver Weingart, et al.Journal of Chemical Theory and Computation|November 25, 2015
Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy SurfaceDvir Doron, Dan Thomas Major, Amnon Kohen, et al.Journal of Chemical Theory and Computation|November 26, 2015
Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary MotorAndranik Kazaryan, Zhenggang Lan, Lars V Schäfer, et al.Nature|March 21, 2024
Structure and assembly of a bacterial gasdermin poreAlex G Johnson, Megan L Mayer, Stefan L Schaefer, et al.Proceedings of the National Academy of Sciences of the United States of America|June 22, 2017
Intrinsic map dynamics exploration for uncharted effective free-energy landscapesEliodoro Chiavazzo, Roberto Covino, Ronald R Coifman, et al.Pageof 59