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List of works by Yi Luo

A New Cubic Phase for a NaYF4 Host Matrix Offering High Upconversion Luminescence Efficiency

scientific article published on 19 August 2015

A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives

scientific article published on 01 March 2014

A density functional theory approach to mushroom-like platinum clusters on palladium-shell over Au core nanoparticles for high electrocatalytic activity

scientific article published on 24 February 2011

A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes

scientific article published on 01 June 2008

A first-principles study of NO adsorption and oxidation on Au(111) surface

scientific article published on 01 October 2008

A generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices

scientific article published on 01 January 2006

A unique semiconductor-metal-graphene stack design to harness charge flow for photocatalysis

scientific article published on 11 June 2014

Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional

scientific article published on 31 March 2011

Accurate determination of interfacial protein secondary structure by combining interfacial-sensitive amide I and amide III spectral signals

scientific article published on 16 January 2014

Advancing conjugated polymers into nanometer-scale devices

Aggregation effects on two-photon absorption spectra of octupolar molecules

scientific article published on 01 July 2007

An efficient first-principle approach for electronic structures calculations of nanomaterials

scientific article published in February 2008

An elongation method for first principle simulations of electronic structures and electron transport properties of finite nanostructures

scientific article published on 01 June 2006

Atomic-Layer-Confined Doping for Atomic-Level Insights into Visible-Light Water Splitting

scientific article published on 25 June 2015

Basis set dependence of solute-solvent interaction energy of benzene in water: a HF/DFT study

scientific article

Basis set dependence of the doubly hybrid XYG3 functional

scientific article published on 01 September 2010

Boosting Photocatalytic Hydrogen Production of a Metal-Organic Framework Decorated with Platinum Nanoparticles: The Platinum Location Matters

scientific article published on 20 June 2016

Bringing light into the dark triplet space of molecular systems

scientific article published in May 2015

C70 adsorbed on Cu(111): Metallic character and molecular orientation

Calculations of two-photon absorption cross sections by means of density-functional theory

Catalysed low temperature H2 release from nitrogen heterocycles

Catalytic activity of Pd-doped Cu nanoparticles for hydrogenation as a single-atom-alloy catalyst

scientific article published on 01 May 2014

Characterization of the electronic structure of C50Cl10 by means of soft x-ray spectroscopies

scientific article published on 01 December 2005

Charge-transfer Zn-porphyrin derivatives with very large two-photon absorption cross sections at 1.3-1.5 microm fundamental wavelengths

scientific article published on 01 March 2005

Chemical mapping of a single molecule by plasmon-enhanced Raman scattering

scientific article (publication date: 5 June 2013)

Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes

scientific article published on 01 July 2009

Coherent random fiber laser based on nanoparticles scattering in the extremely weakly scattering regime

scientific article published on 18 December 2012

Combining photocatalytic hydrogen generation and capsule storage in graphene based sandwich structures.

scientific article

Conformation dependence of electronic structures of poly(ethylene oxide)

scientific article published on 01 April 2005

Conformational disorder of organic cations tunes the charge carrier mobility in two-dimensional organic-inorganic perovskites

scientific article published on 30 October 2020

Conversion of Dinitrogen to Ammonia by FeN3-Embedded Graphene

scientific article published on 11 July 2016

Defect-Mediated Electron-Hole Separation in One-Unit-Cell ZnIn2S4 Layers for Boosted Solar-Driven CO2 Reduction

scientific article published on 17 May 2017

Density functional response theory calculations of three-photon absorption.

scientific article published in November 2004

Density functional theory study of vibronic structure of the first absorption Qx band in free-base porphin

scientific article published on 17 August 2006

Density functional theory study on the adsorption and decomposition of the formic acid catalyzed by highly active mushroom-like Au@Pd@Pt tri-metallic nanoparticles

scientific article

Density-matrix approach for the electroluminescence of molecules in a scanning tunneling microscope

scientific article published on 26 April 2011

Design and control of electron transport properties of single molecules.

scientific article

Designing p-type semiconductor-metal hybrid structures for improved photocatalysis

scientific article published on 2 April 2014

Differences in Two-Photon and One-Photon Absorption Profiles Induced by Vibronic Coupling: The Case of Dioxaborine Heterocyclic Dye

scientific article published on 27 September 2011

Direct Experimental Measurement of Donation/Back-Donation in Unsaturated Hydrocarbon Bonding to Metals

scientific article published in 2000

Direct determination of resonance energy transfer in photolyase: structural alignment for the functional state

scientific article

Direct writing of electronic devices on graphene oxide by catalytic scanning probe lithography

scientific article

Distinguishing Individual DNA Bases in a Network by Non-Resonant Tip-Enhanced Raman Scattering

scientific article

Distinguishing adjacent molecules on a surface using plasmon-enhanced Raman scattering

scientific article published on 27 July 2015

Effects of coexisting isomers on two-photon absorption of organic molecules in solutions

scientific article published on 01 October 2010

Effects of conjugation length, electron donor and acceptor strengths on two-photon absorption cross sections of asymmetric zinc-porphyrin derivatives

scientific article published in March 2006

Effects of hydrogen bonding on current-voltage characteristics of molecular junctions

scientific article published on 01 November 2006

Effects of intermolecular interaction on inelastic electron tunneling spectra

scientific article

Effects of structural fluctuations on two-photon absorption activity of interacting dipolar chromophores

scientific article published on 01 August 2010

Effects of the basis set and of the exchange-correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol

scientific article published on 4 June 2013

Electron transport in self-assembled polymer molecular junctions

scientific article published on 18 January 2006

Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces

scientific article published on 01 February 2009

Electronic structure of a vapor-deposited metal-free phthalocyanine thin film

scientific article published on 01 June 2005

Electronic transport through zigzag/armchair graphene nanoribbon heterojunctions

scientific article

Evidence of van Hove singularities in ordered grain boundaries of graphene

scientific article published on 06 June 2014

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 calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surface

scientific article published on October 2009

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

First-principles study of electrochemical gate-controlled conductance in molecular junctions

scientific article published in September 2006

First-principles study on core-level spectroscopy of arginine in gas and solid phases

scientific article published on 11 October 2012

Fluorescence and phosphorescence of single C60 molecules as stimulated by a scanning tunneling microscope.

scientific article

Formation and electronic transport properties of bimolecular junctions based on aromatic coupling

scientific article published on 07 July 2010

Functional and basis set dependence of K-edge shake-up spectra of molecules.

scientific article published in May 2005

Gauge invariant theory for super high resolution Raman images.

scientific article published in May 2017

Graphene nanoribbon as a negative differential resistance device

scientific article published on 27 April 2009

Half-filled energy bands induced negative differential resistance in nitrogen-doped graphene

scientific article published on March 2015

Harvesting of surface plasmon polaritons: Role of the confinement factor

scientific article published on 01 September 2020

Hollow Iron-Vanadium Composite Spheres: A Highly Efficient Iron-Based Water Oxidation Electrocatalyst without the Need for Nickel or Cobalt.

scientific article published on 14 February 2017

How graphene is cut upon oxidation?

scientific article published in May 2009

Hydrogen bonding effects on infrared and Raman spectra of drug molecules

scientific article (publication date: February 2007)

Identification of 13- and 14-coordinated structures of first hydrated shell of [AuCl4](-) acid aqueous solution by combination of MD and XANES

scientific article published on 03 July 2012

Identification of alcohol conformers by Raman spectra in the C-H stretching region

scientific article published on 20 March 2015

Identification of the protonation site of gaseous triglycine: the cis-peptide bond conformation as the global minimum

scientific article published on 30 May 2017

Identification of the smallest peptide with a zwitterion as the global minimum: a first-principles study on arginine-containing peptides

scientific article

Identifying configuration and orientation of adsorbed molecules by inelastic electron tunneling spectra

scientific article published on August 2010

Identifying the structure of 4-chlorophenyl isocyanide adsorbed on Au(111) and Pt(111) surfaces by first-principles simulations of Raman spectra.

scientific article published on 29 November 2017

Impact of Element Doping on Photoexcited Electron Dynamics in CdS Nanocrystals

scientific article published on 7 November 2017

In Situ and Real-Time SFG Measurements Revealing Organization and Transport of Cholesterol Analogue 6-Ketocholestanol in a Cell Membrane

scientific article published on 13 January 2014

In situ molecular-level insights into the interfacial structure changes of membrane-associated prion protein fragment [118-135] investigated by sum frequency generation vibrational spectroscopy.

scientific article

Inelastic electron tunneling spectroscopy of gold-benzenedithiol-gold junctions: accurate determination of molecular conformation

scientific article published on 10 February 2011

Influence of a dielectric layer on photon emission induced by a scanning tunneling microscope

scientific article

Influence of crystal structure, ligand environment and morphology on Co L-edge XAS spectral characteristics in cobalt compounds

scientific article published on 16 October 2015

Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations

scientific article published on 01 May 2015

Insights into the excitonic processes in polymeric photocatalysts

scientific article

Integrated Design of Organic Hole Transport Materials for Efficient Solid-State Dye-Sensitized Solar Cells

article

Intrinsic property of flavin mononucleotide controls its optical spectra in three redox states

scientific article published on 26 September 2011

Lighting up long-range charge-transfer states by a localized plasmonic field

scientific article published on 17 November 2017

Macroscopic Wires from Fluorophore-Quencher Dyads with Long-Lived Blue Emission

scientific article

Making silole photovoltaically active by attaching carbazolyl donor groups to the silolyl acceptor core

scientific article published on 14 June 2005

Maximizing integrated optical and electrical properties of a single ZnO nanowire through native interfacial doping

scientific article published on 22 January 2014

Mechanism for negative differential resistance in molecular electronic devices: local orbital symmetry matching.

scientific article published on 4 October 2007

Mechanism for tautomerization induced conductance switching of naphthalocyanin molecule

scientific article published on 2 November 2009

Mechanism of two-photon excited hemoglobin fluorescence emission

scientific article published in October 2015

Molecular co-catalyst accelerating hole transfer for enhanced photocatalytic H2 evolution.

scientific article

Molecular dynamics and quantum chemistry study on conformations and optical properties of hydrogen bonded dipolar merocyanine dyes.

scientific article published in July 2009

Molecular dynamics simulations applied to electric field induced second harmonic generation in dipolar chromophore solutions

scientific article published on 01 May 2006

Molecular modeling of inelastic electron transport in molecular junctions

scientific article published on 26 August 2008

Molecular molds for regularizing Kondo states at atom/metal interfaces

scientific article published on 22 May 2020

Molecular ordering in isonicotinic acid on rutile TiO2(110) investigated with valence band photoemission.

scientific article published in November 2004

Molecular polarization bridging physical and chemical enhancements in surface enhanced Raman scattering

scientific article published on 21 September 2011

Molecular structure of alcohol-water mixtures

scientific article published on 07 October 2003

Nanotubes from isomeric dibenzoylmethane molecules

scientific article published in June 2005

New Mechanism for Photocatalytic Reduction of CO2 on the Anatase TiO2(101) Surface: The Essential Role of Oxygen Vacancy

scientific article published in December 2016

Nickel-vanadium monolayer double hydroxide for efficient electrochemical water oxidation.

scientific article

Non-catalytic hydrogenation of VO2 in acid solution

scientific article published on 26 February 2018

Nonadiabatic histidine dissociation of hexacoordinate heme in neuroglobin protein

scientific article published in February 2010

Nonlocal exchange interaction removes half-metallicity in graphene nanoribbons

scientific article published on 29 June 2007

Nonradiative decay of the lowest excited singlet state of 2-aminopyridine is considerably faster than the radiative decay

scientific article

Note: Coherent resonances observed in the dissociative electron attachment to carbon monoxide ⬇️

scientific article published on 01 August 2015

Observation of inhomogeneous plasmonic field distribution in a nanocavity

scientific article published on 10 August 2020

Observation of photocatalytic dissociation of water on terminal Ti sites of TiO2(110)-1 × 1 surface

scientific article published on 06 June 2012

Optical Excitation in Donor-Pt-Acceptor Complexes: Role of the Structure

scientific article published on 11 May 2016

Optically Switchable Photocatalysis in Ultrathin Black Phosphorus Nanosheets

scientific article published on 16 February 2018

Origin of the anomalous two-photon absorption in fluorescent protein DsRed

scientific article published in January 2007

Oxidation states of graphene: insights from computational spectroscopy

scientific article published in December 2009

Oxyhydroxide Nanosheets with Highly Efficient Electron-Hole Pair Separation for Hydrogen Evolution.

scientific article published on 6 January 2016

Photodissociation of phosgene: Theoretical evidence for the ultrafast and synchronous concerted three-body process

scientific article published in October 2009

Photoelectrical Characteristics of a C/CNx Multiwalled Nanotube

Photoinduced Formation of N2Molecules in Ammonium Compounds

scientific article published on 12 September 2007

Plasmon resonances in linear noble-metal chains ⬇️

scientific article published on November 21, 2012

Predictions of novel two-photon absorption bands in fluorescent proteins

scientific article published on 21 November 2007

Probing weak molecular orbital interactions in non-conjugated diene molecules by means of near-edge X-ray absorption spectroscopy

scientific article published on 01 August 2005

Protonation-Induced Room-Temperature Phosphorescence in Fluorescent Polyurethane

scientific article published on 22 May 2017

Quantum molecular dynamics study of water on TiO2(110) surface

scientific article published on 01 August 2008

Refinement of DNA structures through near-edge X-ray absorption fine structure analysis: applications on guanine and cytosine nucleobases, nucleosides, and nucleotides.

scientific article published on October 2010

Reorganization of hydrogen bond network makes strong polyelectrolyte brushes pH-responsive

scientific article

Repair of DNA Dewar photoproduct to (6-4) photoproduct in (6-4) photolyase

scientific article published on 29 August 2011

Retrieving the Rate of Reverse Intersystem Crossing from Ultrafast Spectroscopy.

scientific article

Role of Hydrogen Bonding in Green Fluorescent Protein-like Chromophore Emission

scientific article published on 12 August 2019

Role of point defects on the reactivity of reconstructed anatase titanium dioxide (001) surface.

scientific article published on January 2013

Role of the 3(ππ*) state in photolysis of lumisantonin: insight from ab initio studies

scientific article published on 13 June 2011

Self-Adaptive Switch Enabling Complete Charge Separation in Molecular-Based Opto-Electronic Conversion

scientific article published on 3 February 2018

Shape-Dependent Electronic Excitations in Metallic Chains

Significant Contributions of the Albrecht's A Term to Nonresonant Raman Scattering Processes ⬇️

scientific article published on 15 October 2015

Simulation of inelastic electronic tunneling spectra of adsorbates from first principles

scientific article published on 01 April 2009

Single Crystalline Submicrotubes from Small Organic Molecules

Single Pt Atoms Confined into a Metal-Organic Framework for Efficient Photocatalysis.

scientific article published on 8 January 2018

Single-Atom Pt as Co-Catalyst for Enhanced Photocatalytic H2 Evolution

scientific article published on 29 January 2016

Solvent effects on the three-photon absorption of a symmetric charge-transfer molecule

scientific article

Solvent effects on the vibronic one-photon absorption profiles of dioxaborine heterocycles

scientific article published on 01 November 2005

Solvent effects on two-photon absorption of dialkylamino substituted distyrylbenzene chromophore

scientific article published on 01 May 2007

Spectral identification of fullerene C82 isomers

scientific article published on 01 October 2007

Strong Fermi level pinning induces a high rectification ratio and negative differential resistance in hydrogen bonding bridged single cytidine pair junctions

scientific article published in September 2016

Structural conformation in a poly(ethylene oxide) film determined by X-ray emission spectroscopy

scientific article published on 18 September 2007

Structures, electronic states, photoluminescence, and carrier transport properties of 1,1-disubstituted 2,3,4,5-tetraphenylsiloles

scientific article published in May 2005

Study of double core hole excitations in molecules by X-ray double-quantum-coherence signals: a multi-configuration simulation

scientific article published on 12 May 2016

Sub-nanometre control of the coherent interaction between a single molecule and a plasmonic nanocavity

scientific article

Suppressing Electron-Phonon Coupling through Laser-Induced Phase Transition.

scientific article published on 5 July 2017

Surface Landau levels and spin states in bismuth (111) ultrathin films.

scientific article published on 11 March 2016

Systematic Study on Hydrated Arginine: Clear Theoretical Evidence for the Canonical-to-Zwitterionic Structure Transition.

scientific article published on 25 April 2017

Systematic study of soft X-ray spectra of poly(Dg).poly(Dc) and poly(Da).poly(Dt) DNA duplexes

scientific article published on 01 May 2010

Temperature-dependent statistical behavior of single molecular conductance in aqueous solution

scientific article published on 3 May 2008

The effect of Duschinsky rotation on charge transport properties of molecular junctions in the sequential tunneling regime

scientific article published on 01 September 2015

The microscopic structure of liquid methanol from Raman spectroscopy

scientific article published on 01 March 2010

The permanent dipole moment of gas-phase para-amino benzoic acid revisited.

scientific article

The realistic domain structure of as-synthesized graphene oxide from ultrafast spectroscopy.

scientific article

The structural determination of endohedral metallofullerene Gd@C(82) by XANES

scientific article published on 20 November 2007

Theoretical Identification of Three C66 Fullerene Isomers and Related Chlorinated Derivatives by X-ray Photoelectron Spectroscopy and Near-edge X-ray Absorption Fine Structure Spectroscopy

scientific article

Theoretical Modeling of Plasmon-Enhanced Raman Images of a Single Molecule with Subnanometer Resolution ⬇️

scientific article published on 22 July 2015

Theoretical insight into the inelastic electron tunneling spectra of an anil derivative.

scientific article

Theoretical insights into the charge transport in perylene diimides based n-type organic semiconductors

article

Theoretical simulations for vibrationally-resolved absorption spectra of naphthalenediimide cyclophane derivatives.

scientific article published on 21 April 2017

Theoretical spectroscopic studies on chemical and electronic structures of arginylglycine

scientific article published on 12 August 2015

Theoretical studies on photoisomerizations of (6-4) and Dewar photolesions in DNA.

scientific article published in November 2010

Theoretical studies on the isomerization mechanism of the ortho-green fluorescent protein chromophore

scientific article published in October 2012

Theoretical studies on the photoinduced rearrangement mechanism of α-santonin

scientific article published on 25 November 2011

Theory for Modeling of High Resolution Resonant and Nonresonant Raman Images

scientific article published on 29 September 2016

Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone

scientific article published in April 2009

Thermal effects on electronic properties of CO/Pt(111) in water

scientific article published on 01 August 2013

Thermally Activated Delayed Fluorescence in an Organic Cocrystal: Narrowing the Singlet-Triplet Energy Gap via Charge Transfer

scientific article published on 08 July 2019

Time-dependent density-functional theory calculations of triplet-triplet absorption

scientific article published on 01 June 2005

Trends in R-X Bond Dissociation Energies (R(•) = Me, Et, i-Pr, t-Bu, X(•) = H, Me, Cl, OH)

scientific article published on 01 May 2010

Tuning chemical enhancement of SERS by controlling the chemical reduction of graphene oxide nanosheets.

scientific article

Two- and three-photon absorption of organic ionic pyrylium based materials

scientific article published in May 2009

Two-photon absorption of hydrogen-bonded octupolar molecule clusters

scientific article

Two-photon excited hemoglobin fluorescence ⬇️

scientific article published on December 6, 2010

UV gelation of single-component polyacrylates bearing dinitrobenzoate side groups

scientific article published on 4 July 2016

Ultrafast Vibrational Dynamics of Membrane-Bound Peptides at the Lipid Bilayer/Water Interface.

scientific article published on 4 September 2017

Ultrafast deactivation processes in the 2-aminopyridine dimer and the adenine-thymine base pair: similarities and differences

scientific article published on August 2010

Understanding the concept of randomness in inelastic electron tunneling excitations

scientific article

Understanding the influence of guest-host interactions on the conformation of short peptides in a hydrophobic cavity: a computational study

scientific article published on 28 March 2011

Understanding the magnetic interaction between intrinsic defects and impurity ions in room-temperature ferromagnetic Mg1-xFexO thin films

scientific article published on 17 March 2016

Uniform and perfectly linear current-voltage characteristics of nitrogen-doped armchair graphene nanoribbons for nanowires.

scientific article published on 5 December 2016

Unraveling Surface Plasmon Decay in Core–Shell Nanostructures toward Broadband Light-Driven Catalytic Organic Synthesis

article

Unraveling the Mechanism for the Sharp-Tip Enhanced Electrocatalytic Carbon Dioxide Reduction: The Kinetics Decide

scientific article

Unraveling the formation mechanism of graphitic nitrogen-doping in thermally treated graphene with ammonia

scientific article published on 22 March 2016

Versatile Room-Temperature-Phosphorescent Materials Prepared from N-Substituted Naphthalimides: Emission Enhancement and Chemical Conjugation.

scientific article

Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene

article

Vibronic induced one- and two-photon absorption in a charge-transfer stilbene derivate

scientific article published on 01 June 2007

Visible-Light Photoexcited Electron Dynamics of Scandium Endohedral Metallofullerenes: The Cage Symmetry and Substituent Effects

scientific article published on 02 July 2015

Visualization of Vibrational Modes in Real Space by Tip-Enhanced Non-Resonant Raman Spectroscopy

scientific article

Wafer scale fabrication of highly dense and uniform array of sub-5 nm nanogaps for surface enhanced Raman scatting substrates

scientific article published on 01 September 2016

What are the adsorption sites for CO on the reduced TiO2(110)-1 x 1 surface?

scientific article published on 01 June 2009

X-ray absorption spectra of graphene from first-principles simulations

scientific article

X-ray emission spectroscopy of hydrogen bonding and electronic structure of liquid water

scientific article published on 09 September 2002

X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: a first-principles study

scientific article published on 08 June 2012

X-ray yield and selectively excited X-ray emission spectra of atenolol and nadolol

XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method

scientific article published on 01 May 2010

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