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List of works by Likai Du

A polarizable ellipsoidal force field for halogen bonds

scientific article published on 26 June 2013

An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications.

scientific article published in April 2015

Application of polarizable ellipsoidal force field model to pnicogen bonds

scientific article published on 06 January 2015

Correction to An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications

scientific article published on 23 July 2015

Direct Learning Hidden Excited State Interaction Patterns from ab initio Dynamics and Its Implication as Alternative Molecular Mechanism Models.

scientific article

Erratum: Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers.

scientific article

Glycosidic-bond hydrolysis mechanism catalyzed by cellulase Cel7A from Trichoderma reesei: a comprehensive theoretical study by performing MD, QM, and QM/MM calculations

scientific article published on 28 October 2010

How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase

scientific article published on 20 August 2016

Hydrogen bond dynamics governs the effective photoprotection mechanism of plant phenolic sunscreens

scientific article

QM/MM study on the reaction mechanism of O6-alkylguanine-DNA alkyltransferase

scientific article published on November 2010

Spin crossover dynamics studies on the thermally activated molecular oxygen binding mechanism on a model copper complex

scientific article published on 01 June 2018

The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM study

scientific article published on 6 December 2011

Theoretical Study of the Oxidation of Methane to Methanol by the [CuIICuII(μ-O)2CuIII(7- N-Etppz)]1+ Complex

scientific article published on 5 March 2018

Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

scientific article published on 17 July 2015

Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

scientific article published on 21 November 2014

Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(I) complex

scientific article published on 13 January 2016

Water-dependent reaction pathways: an essential factor for the catalysis in HEPD enzyme

scientific article published on 24 September 2012

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