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List of works by Keli Han

(C6H5C2H4NH3)2GeI4: A Layered Two-Dimensional Perovskite with Potential for Photovoltaic Applications

scientific article

3,6-Disubstituted carbazole-based bisboronic acids with unusual fluorescence transduction as enantioselective fluorescent chemosensors for tartaric acid

scientific article published in February 2009

A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin

scientific article published on 15 September 2010

A five-dimensional quantum dynamics study of the F(P2)+CH4 reaction

article

A fluorescent probe directly detect peroxynitrite based on boronate oxidation and its applications for fluorescence imaging in living cells.

scientific article

A fluorescent probe for rapid detection of thiols and imaging of thiols reducing repair and H2O2 oxidative stress cycles in living cells

scientific article published on 27 November 2012

A near-IR reversible fluorescent probe modulated by selenium for monitoring peroxynitrite and imaging in living cells.

scientific article published on July 2011

A near-infrared reversible and ratiometric fluorescent probe based on Se-BODIPY for the redox cycle mediated by hypobromous acid and hydrogen sulfide in living cells.

scientific article published on June 2013

A reactive molecular dynamics study of n-heptane pyrolysis at high temperature.

scientific article

A reversible fluorescence probe based on Se-BODIPY for the redox cycle between HClO oxidative stress and H2S repair in living cells.

scientific article published on 21 December 2012

A simple but effective modeling strategy for structural properties of non-heme Fe(II) sites in proteins: test of force field models and application to proteins in the AlkB family.

scientific article published on 13 May 2013

Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH2(+)

scientific article published on 01 March 2015

Air-Stable, Lead-Free Zero-Dimensional Mixed Bismuth-Antimony Perovskite Single Crystals with Ultra-broadband Emission

scientific article published on 07 February 2019

An ICT-based strategy to a colorimetric and ratiometric fluorescence probe for hydrogen sulfide in living cells.

scientific article published on February 2012

An acyl group makes a difference in the reactivity patterns of cytochrome P450 catalyzed N-demethylation of substituted N,N-dimethylbenzamides-high spin selective reactions.

scientific article published in March 2010

Asynchronous Photoexcited Electronic and Structural Relaxation in Lead-Free Perovskites

scientific article published on 06 August 2019

Broad-Band Emission in a Zero-Dimensional Hybrid Organic [PbBr6] Trimer with Intrinsic Vacancies

scientific article published on 07 March 2019

Carrier Multiplication and Hot-Carrier Cooling Dynamics in Quantum-Confined CsPbI3 Perovskite Nanocrystals

scientific article published on 24 February 2020

Catalytic mechanism of cytochrome P450 for 5'-hydroxylation of nicotine: fundamental reaction pathways and stereoselectivity.

scientific article published on 22 April 2011

Charge-Carrier Dynamics of Lead-Free Halide Perovskite Nanocrystals

scientific article published on 30 October 2019

Colloidal Synthesis and Charge-Carrier Dynamics of Cs2 AgSb1-y Biy X6 (X: Br, Cl; 0 ≤y ≤1) Double Perovskite Nanocrystals

scientific article published on 25 January 2019

Colloidal Synthesis and Optical Properties of All-Inorganic Low-Dimensional Cesium Copper Halide Nanocrystals

scientific article published on 24 September 2019

Comparison Between [Fe~Ⅳ(O)(TMC)(NCMe)]~(2+) and [Fe~Ⅳ(O)(TMCS)]~+ Non-heme Complexes of Geometric,Electronic Structures,Bonding and Reactivities

article published in 2008

Constructing Sensitive and Fast Lead-Free Single-Crystalline Perovskite Photodetectors

scientific article published on 24 May 2018

DFT study of intermolecular [4 + 2] versus [3 + 2] cycloadditions in the dimerization of 2,4,6-trinitrotoluene (TNT): regioselectivity and stereoselectivity.

scientific article published in January 2010

Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituent

scientific article published on 11 August 2011

Detection of atherosclerosis-related hypochlorous acid produced in foam cells with a localized endoplasmic reticulum probe

scientific article published on 01 February 2020

Determination of the structure form of the fourth ligand of zinc in Acutolysin A using combined quantum mechanical and molecular mechanical simulation

scientific article

Development of reversible fluorescence probes based on redox oxoammonium cation for hypobromous acid detection in living cells.

scientific article published on 27 June 2012

Diabatic potential energy surfaces of MgH2+ and dynamic studies for the Mg+(3p) + H2 → MgH+ + H reaction

scientific article published on 19 February 2018

Dissociation and ionization competing processes for H2+ in intense laser field: which one is larger?

scientific article

Dynamics of OH formation in the photodissociation of o-nitrobenzoic acid at 295 and 355 nm.

scientific article

Effect of the electron donor/acceptor orientation on the fluorescence transduction efficiency of the d-PET effect of carbazole-based fluorescent boronic acid sensors

scientific article

Electronic structures and spectroscopic properties of rhenium (I) tricarbonyl photosensitizer: [Re(4,4'-(COOEt)2-2,2'-bpy)(CO)3py]PF6.

scientific article

Elucidation of the reaction mechanisms and diastereoselectivities of phosphine-catalyzed [4 + 2] annulations between allenoates and ketones or aldimines.

scientific article published in October 2012

Exact and truncated Coriolis coupling calculations for the S(1D)+HD reaction employing the ground adiabatic electronic state

scientific article published on 25 August 2010

Exact quantum scattering study of the H + HS reaction on a new ab initio potential energy surface H2S (3A")

scientific article published on 01 March 2012

Experimental and theoretical studies of complexes of [Pb(m)Ag](-) (m = 1-4)

scientific article published on 06 January 2009

Experimental and theoretical study of the rotational reorientation dynamics of 7-aminocoumarin derivatives in polar solvents: hydrogen-bonding effects.

scientific article published on 21 August 2009

Experimental and theoretical study on activation of the C-H bond in pyridine by [M(m)]- (M = Cu, Ag, Au, m = 1-3).

scientific article

Experimental and theoretical study on the sensing mechanism of a fluorescence probe for hypochloric acid: a Se···N nonbonding interaction modulated twisting process

scientific article published on 01 February 2014

First-principles investigation of the electronic and conducting properties of oligothienoacenes and their derivatives

scientific article published on 15 February 2012

Formation Mechanism of Selane from the Reaction System of Selenium,Carbon Monooxide and Water

article published in 2006

Fundamental reaction pathway and free energy profile for butyrylcholinesterase-catalyzed hydrolysis of heroin

scientific article published on 30 August 2013

Fundamental reaction pathways for cytochrome P450-catalyzed 5'-hydroxylation and N-demethylation of nicotine.

scientific article published on July 2010

Global dynamics and transition state theories: Comparative study of reaction rate constants for gas-phase chemical reactions.

scientific article published on January 2009

Hetero-bichromophore Dyad as a Highly Efficient Triplet Acceptor for Polarity Tuned Triplet-Triplet Annihilation Upconversion

scientific article published on 22 July 2019

High Resolution Mapping of Two-Photon Excited Photocurrent in Perovskite Microplate Photodetector

scientific article published on 22 August 2018

Hydrogen bonding in the electronic excited state.

scientific article

Intraligand Charge Transfer Sensitization on Self-Assembled Europium Tetrahedral Cage Leads to Dual-Selective Luminescent Sensing toward Anion and Cation.

scientific article published on 24 August 2017

Ionization and Electron Attachment for Nucleobases in Water

scientific article published on 01 February 2019

Lead-Free Direct Band Gap Double-Perovskite Nanocrystals with Bright Dual-Color Emission

scientific article published on 03 December 2018

Lead-Free Silver-Bismuth Halide Double Perovskite Nanocrystals

scientific article published on 26 March 2018

Lead-Free Sodium-Indium Double Perovskite Nanocrystals through Doping Silver Cations for Bright Yellow Emission

scientific article published on 16 October 2019

Lead-Free, Air-Stable All-Inorganic Cesium Bismuth Halide Perovskite Nanocrystals.

scientific article

Lead-Free, Two-Dimensional Mixed Germanium and Tin Perovskites

scientific article published on 30 April 2018

Lithium-doped conjugated microporous polymers for reversible hydrogen storage

scientific article published on 01 April 2010

Mechanism of Efficient Viologen Radical Generation by Ultrafast Electron Transfer from CdS Quantum Dots

scientific article published on 11 July 2018

Molecular dynamics simulation of SRP GTPases: towards an understanding of the complex formation from equilibrium fluctuations

scientific article published on 01 August 2010

Molecular dynamics simulation reveals preorganization of the chloroplast FtsY towards complex formation induced by GTP binding

scientific article published on 02 August 2010

Multi-state targeting machinery govern the fidelity and efficiency of protein localization

scientific article published on 01 January 2014

New Insight into the Photoprotection Mechanism of Plant Sunscreens: Adiabatic Relaxation Competing with Nonadiabatic Relaxation in the cis → trans Photoisomerization of Methyl Sinapate

scientific article published on 15 July 2019

New insights into the dual fluorescence of methyl salicylate: effects of intermolecular hydrogen bonding and solvation.

scientific article published on 17 April 2014

New insights into the sensing mechanism of a phosphonate pyrene chemosensor for TNT

scientific article published on 01 July 2018

Non-Born-Oppenheimer dynamics calculations using the coherent switching with decay of mixing method.

scientific article published in January 2010

Nonadiabatic ab initio molecular dynamics of photoisomerization in bridged azobenzene

scientific article published on 01 November 2012

Nonadiabatic quantum dynamics calculations for the N + NH → N2 + H reaction

article

Nonadiabatic quantum reactive scattering of the OH(A  2Σ+) + D2

scientific article published on 01 November 2010

Palladium-catalyzed cascade cyclization-oxidative olefination of tert-butyl 2-alkynylbenozates

scientific article published on 13 January 2012

Perovskite CH3NH3PbI3-xBrx Single Crystals with Charge-Carrier Lifetimes Exceeding 260 μs.

scientific article

Photophysical Properties of a Post-Self-Assembly Host/Guest Coordination Cage: Visible Light Driven Core-to-Cage Charge Transfer.

scientific article published on 11 May 2015

Photophysical properties of self-assembled multinuclear platinum metallacycles with different conformational geometries.

scientific article

Probing Charge-Transfer and Short-Lived Triplet States of a Biosensitive Molecule, 2,6-ANS: Transient Absorption and Time-Resolved Spectroscopy

scientific article published on 17 October 2017

Quantitative prediction of charge mobilities of π-stacked systems by first-principles simulation.

scientific article published on 26 March 2015

Quantum dynamical study of the electronic nonadiabaticity in the D + DBr → Br(Br*) + D2 reaction on new diabatic potential energy surfaces

scientific article published on 01 November 2012

Quenching of OH(A(2)Sigma(+)) by H(2) through conical intersections: highly excited products in nonreactive channel

scientific article published on 01 June 2010

Ratiometric fluorescence imaging of cellular hypochlorous acid based on heptamethine cyanine dyes

scientific article published in November 2013

Rational design of d-PeT phenylethynylated-carbazole monoboronic acid fluorescent sensors for the selective detection of alpha-hydroxyl carboxylic acids and monosaccharides

scientific article published in December 2009

Reaction pathways and free energy profiles for cholinesterase-catalyzed hydrolysis of 6-monoacetylmorphine

scientific article published on April 2014

Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT.

scientific article published on 16 January 2018

Redox-Responsive Fluorescent Probes with Different Design Strategies

scientific article published on May 2015

Restriction of Flip-flop Motion as a Mechanism for Aggregation-Induced Emission

scientific article published on 28 October 2019

Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials

scientific article published on 07 July 2010

Reversible near-infrared fluorescent probe introducing tellurium to mimetic glutathione peroxidase for monitoring the redox cycles between peroxynitrite and glutathione in vivo.

scientific article published on 8 May 2013

Semi-Quantitatively Designing Two-Photon High-Performance Fluorescent Probes for Glutathione S-Transferases

scientific article published on 18 March 2020

Significant effects of vibrational excitation of reactant in K + H2 → H + KH reaction based on a new neural network potential energy surface

scientific article published on 01 August 2018

Simulation of hole mobility in α-oligofuran crystals

scientific article published on 22 February 2011

Size- and Wavelength-Dependent Two-Photon Absorption Cross-Section of CsPbBr3 Perovskite Quantum Dots

scientific article published on 8 May 2017

Steric hindrance effect of the equatorial ligand on Fe(IV)O and Ru(IV)O complexes: a density functional study.

scientific article published in March 2010

Studies on Structural Properties and Reaction Pathways of ClO/ClO~- Coupling System

article published in 2002

Study of Reaction Pathway and Kinetics of Cl Atom with HCOOH

article published in 2003

Substituent effects on the intramolecular charge transfer and fluorescence of bimetallic platinum complexes

scientific article published on 24 May 2011

Substitution Dependent Ultrafast Ultraviolet Energy Dissipation Mechanisms of Plant Sunscreens

scientific article published on 26 August 2019

Switching of the triplet excited state of rhodamine/naphthaleneimide dyads: an experimental and theoretical study

scientific article published on 16 December 2014

The Reaction Mechanism Between ClONO_2 and H

article published in 2002

The Studies on the Reaction of Ba with CHCl_3, CCl_4 by Molecular Beam Techniques

article published in 1992

The photoisomerization of 11-cis-retinal protonated Schiff base in gas phase: insight from spin-flip density functional theory

scientific article published on 19 November 2013

Theoretical determination of the rate coefficient for the HO2 + HO2 → H2O2+O2 reaction: adiabatic treatment of anharmonic torsional effects

scientific article published on 23 February 2012

Theoretical investigations on Rh(III)-catalyzed cross-dehydrogenative aryl-aryl coupling via C-H bond activation

scientific article published on 06 March 2015

Theoretical investigations toward the tandem reactions of N-aziridinyl imine compounds forming triquinanes via trimethylenemethane diyls: mechanisms and stereoselectivity.

scientific article published in February 2014

Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N5 production

scientific article published on 01 February 2019

Thermochemistry and Initial Decomposition Pathways of Triazole Energetic Materials

scientific article published on 07 April 2020

Time-dependent Wave Packet Theoretical Study for D+HCN Reaction with SVRT Model

article published in 2003

Ultra-low resistance at TTF-TCNQ organic interfaces

scientific article published on 09 June 2010

Ultrafast Barrierless Photoisomerization and Strong Ultraviolet Absorption of Photoproducts in Plant Sunscreens

scientific article published on 8 February 2017

Ultrasensitive and Fast All-Inorganic Perovskite-Based Photodetector via Fast Carrier Diffusion

scientific article

Unraveling the Detailed Mechanism of Excited-State Proton Transfer

scientific article published on 15 June 2018

Unraveling the Mechanism of cyclo-N5- Production through Selective C-N Bond Cleavage of Arylpentazole with Ferrous Bisglycinate and m-Chloroperbenzonic Acid: A Theoretical Perspective

scientific article published on 27 January 2020

Unveiling excited state energy transfer and charge transfer in a host/guest coordination cage.

scientific article published on 21 December 2017

WAVEPACKET DYNAMICS: FEMTOSECOND LASERMANIPULATION OF WAVEPACKET PROCESSES

article published in 1999

pH-Controlled twisted intramolecular charge transfer (TICT) excited state via changing the charge transfer direction.

scientific article published on 16 June 2010