Time-dependent density functional theory for quantum transport

Xiao Zheng, GuanHua Chen, Yan Mo, +4

The Journal of Chemical Physics

Quantum DynamicEngineeringX. ZhengCharge TransportElectronic Devices +14

DOTA-Branched Organic Frameworks as Giant and Potent Metal Chelators

Chengjie Sun, Hongyu Lin, Xuanqing Gong, +3

Journal of the American Chemical Society

Hybrid QM/MM study of FMO complex with polarized protein-specific charge

Xiangyu Jia, Ye Mei, John Z. H. Zhang, +1

Scientific Reports

Synthesis and application of highly sensitive fluorescent probe for Hg 2+ regulated by sulfur

Siyue Ma, Linyang Li, Mengyao She, +4

Chinese Chemical Letters

BiochemistryPhotochemistryNatural SciencesSpectroscopyAnalytical Chemistry +7

Correlation and response functions with non-Markovian dissipation: A reduced Liouville-space theory

Yan Mo, Rui–Xue Xu, Ping Cui, +1

The Journal of Chemical Physics

Quantum DynamicEngineeringFunctional AnalysisHamiltonian SystemQuantum Computing +16

Kinetics and Thermodynamics of Electron Transfer in Debye Solvents:  An Analytical and Nonperturbative Reduced Density Matrix Theory

Ping Han, Rui–Xue Xu, Baiqing Li, +4

The Journal of Physical Chemistry B

EngineeringProton-coupled Electron TransferComputational ChemistryChemistryReaction Thermodynamics +16

Accelerated Computation of Free Energy Profile at <i>Ab Initio</i> Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3. Gaussian Smoothing on Density-of-States

Wenxin Hu, Pengfei Li, Jianing Wang, +6

Journal of Chemical Theory and Computation

Accelerated Computation of Free Energy Profile at <i>Ab Initio</i> Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 4. Adaptive QM/MM

Jianing Wang, Wei Liu, Pengfei Li, +6

Journal of Chemical Theory and Computation

EngineeringComputational ChemistryAdaptive Qm/mm SchemeChemistryEnergy Minimization +23

An efficient biosensor for monitoring Alzheimer's disease risk factors: modulation and disaggregation of the Aβ aggregation process

Siyue Ma, Jiabao Qiang, Linyang Li, +6

Journal of Materials Chemistry B

Disease Risk FactorsEngineeringNeurophysiological BiomarkersNeurochemical BiomarkersBiomedical Engineering +16

Transient electronic dynamics of noninteracting open systems beyond linear response

Yan Mo, Xiao Zheng, GuanHua Chen, +1

Journal of Physics Condensed Matter

Quantum DynamicEngineeringExcitation Energy TransferCharge TransportStability +14