List of works - Qin Wu

"Roller-Wheel"-Type Pt-Containing Small Molecules and the Impact of "Rollers" on Material Crystallinity, Electronic Properties, and Solar Cell Performance

scientific article published on 21 July 2017

A design strategy for intramolecular singlet fission mediated by charge-transfer states in donor-acceptor organic materials.

scientific article published on 12 January 2015

Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory.

scientific article published in January 2006

Acid-base mechanism for ruthenium water oxidation catalysts

scientific article published on 01 May 2010

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

scientific article published on 12 January 2017

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

scientific article published on 10 November 2020

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

scientific article published on 20 November 2020

Analytic energy gradients of the optimized effective potential method

scientific article published on 01 October 2005

Anomalous metal segregation in lithium-rich material provides design rules for stable cathode in lithium-ion battery

scientific article published on 09 April 2019

Charge Transfer Fluorescence and 34 nm Exciton Diffusion Length in Polymers with Electron Acceptor End Traps

scientific article published on 22 December 2014

Charge self-localization in π-conjugated polymers by long range corrected hybrid functionals

scientific article published on 03 March 2014

Charge transfer states impact the triplet pair dynamics of singlet fission polymers

scientific article published on 01 December 2020

Cobalt-Modulated Molybdenum-Dinitrogen Interaction in MoS2 for Catalyzing Ammonia Synthesis

scientific article published on 21 November 2019

Computational study of bridge-assisted intervalence electron transfer

scientific article published on 01 May 2010

Configuration interaction based on constrained density functional theory: a multireference method

scientific article published on 01 October 2007

Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer

scientific article published on 01 May 2006

Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

scientific article published on 01 January 2009

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

scientific article published in October 2009

Direct calculation of electron transfer parameters through constrained density functional theory

scientific article published on 01 July 2006

Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development

scientific article published on December 2011

Electrolyte with Low Polysulfide Solubility for Li–S Batteries

Electronic design criteria for O-O bond formation via metal-oxo complexes

scientific article published on 01 March 2008

Extracting electron transfer coupling elements from constrained density functional theory

scientific article published on 01 October 2006

Fast Singlet Exciton Decay in Push-Pull Molecules Containing Oxidized Thiophenes

scientific article published on 5 February 2015

Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.

scientific article

Inherent Driving Force for Charge Separation in Curved Stacks of Oligothiophenes

scientific article published on 30 January 2015

Intramolecular π-stacking interactions of bridged bis-p-phenylenediamine radical cations and diradical dications: charge-transfer versus spin-coupling

scientific article published on 08 June 2011

Layer-Dependent Photoinduced Electron Transfer in 0D-2D Lead Sulfide/Cadmium Sulfide-Layered Molybdenum Disulfide Hybrids

scientific article published on 05 July 2019

Molecular binding energies from partition density functional theory.

scientific article

NWChem: Past, present, and future

scientific article published on 01 May 2020

Nanostructured electrodes for organic bulk heterojunction solar cells: Model study using carbon nanotube dispersed polythiophene-fullerene blend devices

article

New insights into the design of conjugated polymers for intramolecular singlet fission

scientific article published in Nature Communications

On the Sensitivity to Density‐Functional Approximations for CO Binding Energies of Single‐Atom Catalysts in Nitrogen‐Doped Graphene

scientific article published in 2022

Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure

scientific article published in August 2005

Polarons, bipolarons, and side-by-side polarons in reduction of oligofluorenes

scientific article published on 21 June 2012

Polymerization of tellurophene derivatives by microwave-assisted palladium-catalyzed ipso-arylative polymerization

scientific article published on 21 August 2014

Potential functionals: dual to density functionals and solution to the v-representability problem

scientific article published on 09 April 2004

Predicting exchange coupling constants in frustrated molecular magnets using density functional theory

scientific article published on 14 November 2007

Rydberg energies using excited state density functional theory

scientific article published on 01 September 2008

Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set

scientific article published on 01 July 2008

Solution and solid-state studies of doubly trimethylene-bridged tetraalkyl p-phenylenediamine diradical dication conformations

scientific article published on 01 May 2010

Solvent effects on the coexistence of localized and delocalized 4,4'-dinitrotolane radical anion by resonance Raman spectroscopy

scientific article published on 01 July 2010

The diabatic picture of electron transfer, reaction barriers, and molecular dynamics

scientific article published on January 2010

Unusual strain effect of a Pt-based L10 face-centered tetragonal core in core/shell nanoparticles for the oxygen reduction reaction

scientific article published on 06 March 2019

Variational nature of the frozen density energy in density-based energy decomposition analysis and its application to torsional potentials

scientific article published on 01 June 2014

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

scientific article published on 03 December 2019

ipso -Arylative Ring-Opening Polymerization as a Route to Electron-Deficient Conjugated Polymers

scientific article published on 04 December 2018

List of works by Qin Wu

"Roller-Wheel"-Type Pt-Containing Small Molecules and the Impact of "Rollers" on Material Crystallinity, Electronic Properties, and Solar Cell Performance

A design strategy for intramolecular singlet fission mediated by charge-transfer states in donor-acceptor organic materials.

Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory.

Acid-base mechanism for ruthenium water oxidation catalysts

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

Analytic energy gradients of the optimized effective potential method

Anomalous metal segregation in lithium-rich material provides design rules for stable cathode in lithium-ion battery

Charge Transfer Fluorescence and 34 nm Exciton Diffusion Length in Polymers with Electron Acceptor End Traps

Charge self-localization in π-conjugated polymers by long range corrected hybrid functionals

Charge transfer states impact the triplet pair dynamics of singlet fission polymers

Cobalt-Modulated Molybdenum-Dinitrogen Interaction in MoS2 for Catalyzing Ammonia Synthesis

Computational study of bridge-assisted intervalence electron transfer

Configuration interaction based on constrained density functional theory: a multireference method

Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer

Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

Direct calculation of electron transfer parameters through constrained density functional theory

Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development

Electrolyte with Low Polysulfide Solubility for Li–S Batteries

Electronic design criteria for O-O bond formation via metal-oxo complexes

Extracting electron transfer coupling elements from constrained density functional theory

Fast Singlet Exciton Decay in Push-Pull Molecules Containing Oxidized Thiophenes

Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.

Inherent Driving Force for Charge Separation in Curved Stacks of Oligothiophenes

Intramolecular π-stacking interactions of bridged bis-p-phenylenediamine radical cations and diradical dications: charge-transfer versus spin-coupling

Layer-Dependent Photoinduced Electron Transfer in 0D-2D Lead Sulfide/Cadmium Sulfide-Layered Molybdenum Disulfide Hybrids

Molecular binding energies from partition density functional theory.

NWChem: Past, present, and future

Nanostructured electrodes for organic bulk heterojunction solar cells: Model study using carbon nanotube dispersed polythiophene-fullerene blend devices

New insights into the design of conjugated polymers for intramolecular singlet fission

On the Sensitivity to Density‐Functional Approximations for CO Binding Energies of Single‐Atom Catalysts in Nitrogen‐Doped Graphene

Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure

Polarons, bipolarons, and side-by-side polarons in reduction of oligofluorenes

Polymerization of tellurophene derivatives by microwave-assisted palladium-catalyzed ipso-arylative polymerization

Potential functionals: dual to density functionals and solution to the v-representability problem

Predicting exchange coupling constants in frustrated molecular magnets using density functional theory

Rydberg energies using excited state density functional theory

Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set

Solution and solid-state studies of doubly trimethylene-bridged tetraalkyl p-phenylenediamine diradical dication conformations

Solvent effects on the coexistence of localized and delocalized 4,4'-dinitrotolane radical anion by resonance Raman spectroscopy

The diabatic picture of electron transfer, reaction barriers, and molecular dynamics

Unusual strain effect of a Pt-based L10 face-centered tetragonal core in core/shell nanoparticles for the oxygen reduction reaction

Variational nature of the frozen density energy in density-based energy decomposition analysis and its application to torsional potentials

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

ipso -Arylative Ring-Opening Polymerization as a Route to Electron-Deficient Conjugated Polymers

ipso -Arylative Ring-Opening Polymerization as a Route to Electron-Deficient Conjugated Polymers