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List of works by Xin Li

A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments.

scientific article published in March 2014

Acid/Base Switching of the Tautomerism and Conformation of a Dioxoporphyrin for Integrated Binary Subtraction

scientific article published on 14 August 2014

Aggregation-induced chiral symmetry breaking of a naphthalimide-cyanostilbene dyad

scientific article published on 02 October 2014

An Ab Initio Exciton Model Including Charge-Transfer Excited States.

scientific article published on 15 June 2017

An ab initio exciton model for singlet fission

scientific article published on 01 November 2020

An arylboronate locked fluorescent probe for hypochlorite.

scientific article

Binding Mechanism and Magnetic Properties of a Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic Simulations and First-Principles Calculations

scientific article

Chirality control for in situ preparation of gold nanoparticle superstructures directed by a coordinatable organogelator

scientific article published on 4 June 2013

Colorimetric and ratiometric near-infrared fluorescent cyanide chemodosimeter based on phenazine derivatives

scientific article published on 12 February 2013

Colorimetric fluoride sensors based on deprotonation of pyrrole-hemiquinone compounds.

scientific article published on 16 April 2010

Computer simulations of aqua metal ions for accurate reproduction of hydration free energies and structures

scientific article published on 01 March 2010

Cosensitizers for simultaneous filling up of both absorption valleys of porphyrins: a novel approach for developing efficient panchromatic dye-sensitized solar cells.

scientific article published on 31 October 2014

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

scientific article published on 01 June 2020

Efficient Solar Cells Based on Porphyrin Dyes with Flexible Chains Attached to the Auxiliary Benzothiadiazole Acceptor: Suppression of Dye Aggregation and the Effect of Distortion.

scientific article

Enantiospecific photoresponse of sterically hindered diarylethenes for chiroptical switches and photomemories

scientific article

Engineering topochemical polymerizations using block copolymer templates.

scientific article published on 11 September 2014

Facile synthesis and characterization of new photochromic trans-dithienylethenes functionalized with pyridines and fluorenes

scientific article

Fe L-Edge X-ray Absorption Spectra of Fe(II) Polypyridyl Spin Crossover Complexes from Time-Dependent Density Functional Theory

scientific article published on 06 December 2013

First-principles investigations on the anisotropic charge transport in 4,4′-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1′-biphenyl single crystal

article published in 2014

Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

scientific article published in 2021

Helical Self-Assembly-Induced Singlet-Triplet Emissive Switching in a Mechanically Sensitive System.

scientific article published on 27 December 2016

Highly sensitive determination of low-level water content in organic solvents using novel solvatochromic dyes based on thioxanthone

scientific article published in August 2013

Host-Guest Interaction-Mediated Construction of Hydrogels and Nanovesicles for Drug Delivery

scientific article published in October 2015

Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments.

scientific article published on 11 May 2016

Iron(III)-quantity-dependent aggregation-dispersion conversion of functionalized gold nanoparticles.

scientific article published on 5 March 2014

Luminescent color conversion on cyanostilbene-functionalized quantum dots via in-situ photo-tuning

scientific article published on 21 June 2012

Macrocycle contraction and expansion of a dihydrosapphyrin isomer

scientific article

Modulation of iridium(III) phosphorescence via photochromic ligands: a density functional theory study.

scientific article published on 28 September 2010

Molecular dynamics simulations of the surface tension and structure of salt solutions and clusters

scientific article published on 02 March 2012

Molecular dynamics simulations reveal the assembly mechanism of polysaccharides in marine aerosols

scientific article published on 30 October 2014

Molecular stacking dependent phosphorescence-fluorescence dual emission in a single luminophore for self-recoverable mechanoconversion of multicolor luminescence

scientific article published on 18 July 2016

Morphology Tuning of Self-Assembled Perylene Monoimide from Nanoparticles to Colloidosomes with Enhanced Excimeric NIR Emission for Bioimaging

scientific article published on 5 January 2016

Multicolor Photoluminescence Including White-Light Emission by a Single Host-Guest Complex

scientific article published on 21 September 2016

Neo-fused hexaphyrin: a molecular puzzle containing an N-linked pentaphyrin

scientific article

New bithiazole-based sensitizers for efficient and stable dye-sensitized solar cells.

scientific article

Non-linear optical properties of molecules in heterogeneous environments: a quadratic density functional/molecular mechanics response theory

scientific article published in May 2014

Nuclear magnetic shielding of the 113Cd(II) ion in aqua solution: a combined molecular dynamics/density functional theory study

scientific article

Origin of ion selectivity at the air/water interface.

scientific article

Oxidative ring closure and metal triggered ring opening: syntheses of macrocyclic and linear hexapyrroles

scientific article

Paramagnetic perturbation of the 19F NMR chemical shift in fluorinated cysteine by O2: a theoretical study

scientific article published in August 2009

Perylene-derived single-component organic nanoparticles with tunable emission: efficient anticancer drug carriers with real-time monitoring of drug release.

scientific article published on 16 May 2014

Photochromic Diarylethenes with Heterocyclic Aromatic Rings: Correlation between Thermal Bistability and Geometrical Characters of Transition States

scientific article published on 18 August 2015

Photolockable ratiometric viscosity sensitivity of cyclodextrin polypseudorotaxane with light-active rotor graft

scientific article published in April 2009

Porphyrins Containing a Triphenylamine Donor and up to Eight Alkoxy Chains for Dye-Sensitized Solar Cells: A High Efficiency of 10.9%.

scientific article published on 26 November 2015

Pyrimidine-2-carboxylic Acid as an Electron-Accepting and Anchoring Group for Dye-Sensitized Solar Cells

scientific article published on 23 November 2015

Quantum mechanics capacitance molecular mechanics modeling of core-electron binding energies of methanol and methyl nitrite on Ag(111) surface

scientific article published on 01 July 2016

Selective Dual-Channel Imaging on Cyanostyryl-Modified Azulene Systems with Unimolecularly Tunable Visible-Near Infrared Luminescence

scientific article published on 29 March 2017

Selective and sensitive "turn-on" fluorescent Zn2+ sensors based on di- and tripyrrins with readily modulated emission wavelengths

scientific article published on 11 April 2011

Selective, sensitive and reversible “turn-on” fluorescent cyanide probes based on 2,2′-dipyridylaminoanthracene–Cu2+ ensembles

Steric hindrance-enforced distortion as a general strategy for the design of fluorescence "turn-on" cyanide probes.

scientific article published in October 2013

Synthesis of a Neo-Confused Octaphyrin and the Formation of Its Mononuclear Complexes

scientific article published on 14 September 2015

Systematic Investigations on the Roles of the Electron Acceptor and Neighboring Ethynylene Moiety in Porphyrins for Dye-Sensitized Solar Cells

scientific article published on 23 September 2015

Tuning for Visible Fluorescence and Near-Infrared Phosphorescence on a Unimolecular Mechanically Sensitive Platform via Adjustable CH-π Interaction

scientific article published on 11 January 2017

Two-Photon Absorption of Metal-Assisted Chromophores.

scientific article

Unsymmetrical diarylethenes as molecular keypad locks with tunable photochromism and fluorescence via Cu2+ and CN- coordinations

scientific article published on 13 January 2012

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