Lista de obras - Xin Li - Dominio Público Uruguay

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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

artículo científico publicado en 2017

An ab initio exciton model for singlet fission

artículo científico publicado en 2020

An arylboronate locked fluorescent probe for hypochlorite.

artículo científico publicado en 2017

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

artículo científico publicado en 2012

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

artículo científico publicado en 2013

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

artículo científico publicado en 2013

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

artículo científico publicado en 2010

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

artículo científico publicado en 2010

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

artículo científico publicado en 2014

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

artículo científico publicado en 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.

artículo científico publicado en 2017

Enantiospecific photoresponse of sterically hindered diarylethenes for chiroptical switches and photomemories

artículo científico publicado en 2015

Engineering topochemical polymerizations using block copolymer templates.

artículo científico publicado en 2014

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

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2021

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

artículo científico publicado en 2016

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

artículo científico publicado en 2013

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

artículo científico publicado en 2015

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

artículo científico publicado en 2016

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

artículo científico publicado en 2014

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

artículo científico publicado en 2012

Macrocycle contraction and expansion of a dihydrosapphyrin isomer

artículo científico publicado en 2013

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

artículo científico publicado en 2010

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

artículo científico publicado en 2012

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

artículo científico publicado en 2014

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2014

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

artículo científico publicado en 2012

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

artículo científico publicado en 2014

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

artículo científico publicado en 2008

Origin of ion selectivity at the air/water interface.

artículo científico publicado en 2015

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

artículo científico publicado en 2014

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

artículo científico publicado en 2009

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

artículo científico publicado en 2014

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

artículo científico publicado en 2015

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

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 2017

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

artículo científico publicado en 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.

artículo científico publicado en 2013

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

artículo científico publicado en 2015

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

artículo científico publicado en 2015

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

artículo científico publicado en 2017

Two-Photon Absorption of Metal-Assisted Chromophores.

artículo científico publicado en 2014

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

artículo científico publicado en 2012

Lista de obras de Xin Li

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

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

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

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

An ab initio exciton model for singlet fission

An arylboronate locked fluorescent probe for hypochlorite.

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

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

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

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

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

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

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

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.

Enantiospecific photoresponse of sterically hindered diarylethenes for chiroptical switches and photomemories

Engineering topochemical polymerizations using block copolymer templates.

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

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

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

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

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

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

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

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

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

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

Macrocycle contraction and expansion of a dihydrosapphyrin isomer

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

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

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

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

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

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

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

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

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

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

Origin of ion selectivity at the air/water interface.

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

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

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

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

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

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

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

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

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

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

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.

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

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

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

Two-Photon Absorption of Metal-Assisted Chromophores.

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