about
Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field DevelopmentPolymerization of tellurophene derivatives by microwave-assisted palladium-catalyzed ipso-arylative polymerizationAn Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.The diabatic picture of electron transfer, reaction barriers, and molecular dynamics.Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies."Roller-Wheel"-Type Pt-Containing Small Molecules and the Impact of "Rollers" on Material Crystallinity, Electronic Properties, and Solar Cell Performance.Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory.Fast Singlet Exciton Decay in Push-Pull Molecules Containing Oxidized Thiophenes.A design strategy for intramolecular singlet fission mediated by charge-transfer states in donor-acceptor organic materials.Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure.Molecular binding energies from partition density functional theory.Nanostructured electrodes for organic bulk heterojunction solar cells: Model study using carbon nanotube dispersed polythiophene-fullerene blend devicesElectrolyte with Low Polysulfide Solubility for Li–S Batteriesipso -Arylative Ring-Opening Polymerization as a Route to Electron-Deficient Conjugated Polymersipso -Arylative Ring-Opening Polymerization as a Route to Electron-Deficient Conjugated PolymersNew insights into the design of conjugated polymers for intramolecular singlet fissionAnomalous metal segregation in lithium-rich material provides design rules for stable cathode in lithium-ion batteryExtracting electron transfer coupling elements from constrained density functional theoryPotential functionals: dual to density functionals and solution to the v-representability problemDirect calculation of electron transfer parameters through constrained density functional theoryElectronic design criteria for O-O bond formation via metal-oxo complexesAnalytic energy gradients of the optimized effective potential methodConfiguration interaction based on constrained density functional theory: a multireference methodPredicting exchange coupling constants in frustrated molecular magnets using density functional theorySelf-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis setRydberg energies using excited state density functional theoryConstrained density functional theory based configuration interaction improves the prediction of reaction barrier heightsSolution and solid-state studies of doubly trimethylene-bridged tetraalkyl p-phenylenediamine diradical dication conformationsAcid-base mechanism for ruthenium water oxidation catalystsComputational study of bridge-assisted intervalence electron transferPolarons, bipolarons, and side-by-side polarons in reduction of oligofluorenesIntramolecular π-stacking interactions of bridged bis-p-phenylenediamine radical cations and diradical dications: charge-transfer versus spin-couplingSolvent effects on the coexistence of localized and delocalized 4,4'-dinitrotolane radical anion by resonance Raman spectroscopyCharge Transfer Fluorescence and 34 nm Exciton Diffusion Length in Polymers with Electron Acceptor End TrapsInherent Driving Force for Charge Separation in Curved Stacks of OligothiophenesConstrained Density Functional Theory and Its Application in Long-Range Electron TransferCharge self-localization in π-conjugated polymers by long range corrected hybrid functionalsVariational nature of the frozen density energy in density-based energy decomposition analysis and its application to torsional potentialsCobalt-Modulated Molybdenum-Dinitrogen Interaction in MoS2 for Catalyzing Ammonia Synthesis
P50
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P50
description
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Qin Wu
@ast
Qin Wu
@en
Qin Wu
@es
Qin Wu
@nl
type
label
Qin Wu
@ast
Qin Wu
@en
Qin Wu
@es
Qin Wu
@nl
prefLabel
Qin Wu
@ast
Qin Wu
@en
Qin Wu
@es
Qin Wu
@nl
P106
P31
P496
0000-0001-6350-6672