1-Dodecyl-2-methyl-3-benzylimidazolium chloride as a novel leveler: Towards simultaneously both the microvia void-free filling and through hole conformal thickening

Tributyl(hexyl)phosphonium chloride as a new leveler for microvia copper superconformal electronic plating

Vibronic coupling effect on intersystem crossing rates of TADF emitters

Phonon-mediated ultrafast energy- and momentum-resolved hole dynamics in monolayer black phosphorus

Identification of the interchromophore interaction in the electronic absorption and circular dichroism spectra of bis-phenanthrenes

Molecular structure impacts of tetrazole derivatives on their diffusion and adsorption behaviors for microvia copper void-free filling

Ultrafast Laser-Induced Electronic Dynamics and Piezo-Phototronic Response in Janus XMMX′ Monolayers (X/X′ = S, Se, and M = Ga, In)

High-Efficiency Pure Blue Circularly Polarized Phosphorescence from Chiral <i>N</i>-Heterocyclic-Carbene-Stabilized Copper(I) Clusters

Phonon-Mediated Ultrafast Electron Relaxation Dynamics in Monolayer Black Phosphorus: Instantaneous Coherent Delocalization

Electronic Couplings for Singlet Fission Processes Based on the Fragment Particle-Hole Densities

Design of Intramolecular Dihedral Angle between Electronic Donor and Acceptor in Thermally Activated Delayed Fluorescence Molecules

Comment on "A posteriori localization of many-body excited states through simultaneous diagonalization"

Design of Intramolecular Dihedral Angle between Electronic Donor and Acceptor in Thermally Activated Delayed Fluorescence Molecules

Switching on/off phosphorescent or non-radiative channels by aggregation-induced quantum interference

Single-molecule Electrical Characterization On A Controllable-break-junction Chip through Electrostatic Microactuators

Substituent Effect on Vibrationally Resolved Absorption Spectra and Exciton Dynamics of Dipyrrolonaphthyridinedione Aggregates

Photo-induced energy and charge transfer dynamics in Y6 dimers

Cyclometalated Platinum(II) Metallomesogens Based on Half-Disc-Shaped beta-Diketonate Ligands with Hexacatenar: Crystal Structures, Mesophase Properties, and Semiconductor Devices

The fabrication, characterization and functionalization in molecular electronics

Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors

<p>Photo-induced ultrafast electron dynamics in anatase and rutile TiO2: Effects of electron-phonon interaction</p>

Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors

Vibrationally resolved absorption spectra and ultrafast exciton dynamics in alpha-phase and beta-phase zinc phthalocyanine aggregates

Two-Photon 3D Printing in Metal-Organic Framework Single Crystals

Single-molecule conductance variations of up to four orders of magnitude via contacting electrodes with different anchoring sites

The adsorbent for efficient iodine capture based on citrazinic acid and cytosine: experimental synthesis with a simple way and property analysis with electronic structure calculations

Molecular Conditional Generation and Property Analysis of Non-Fullerene Acceptors with Deep Learning

Light Driven Mechanism of Carbon Dioxide Reduction Reaction to Carbon Monoxide on Gold Nanoparticles: A Theoretical Prediction

Electronic Couplings for Photoinduced Charge Transfer and Excitation Energy Transfer Based on Fragment Particle-Hole Densities

Joint Effects of Exciton-Exciton and Exciton-Photon Couplings on the Singlet Fission Dynamics in Organic Aggregates

Vibrationally Resolved Absorption Spectra and Exciton Dynamics in Zinc Phthalocyanine Aggregates: Effects of Aggregation Lengths and Remote Exciton Transfer

The Hierarchical Stochastic Schrodinger Equations: Theory and Applications

Electroreduction Reaction Mechanism of Carbon Dioxide to C-2 Products via Cu/Au Bimetallic Catalysis: A Theoretical Prediction

Effect of charge-transfer states on the vibrationally resolved absorption spectra and exciton dynamics in ZnPc aggregates: Simulations from a non-Makovian stochastic Schr?dinger equation

Efficient TADF-OLEDs with ultra-soluble Copper(I) halide complexes containing non-symmetrically substituted bidentate phosphine and PPh3 ligands

Variational polaron transformation approach toward the calculation of thermopower in organic crystals

Electron Transfer in Rhodamine-TiO2 Complexes Studied as a Function of Chalcogen and Bridge Substitution

Recognition of PDL1/L2 by different induced-fit mechanisms of PD1: a comparative study of molecular dynamics simulations

From deep blue to green emitting and ultralong fluorescent copper(i) halide complexes containing dimethylthiophene diphosphine and PPh3 ligands

Collaborative effect of plasmon-induced resonance energy and electron transfer on the interfacial electron injection dynamics of dye-sensitized solar cell

Non-Markovian stochastic Schrodinger equation in k-space toward the calculation of carrier dynamics in organic semiconductors

Reaction Selectivity for Plasmon-Driven Carbon Dioxide Reduction on Silver Clusters: A Theoretical Prediction

A new strategy to synthesize three-coordinate mononuclear copper(I) halide complexes containing a bulky terphenyl bidentate phosphine ligand and their luminescent properties

The hierarchical and perturbative forms of stochastic Schrodinger equations and their applications to carrier dynamics in organic materials

Convolutional Neural Networks for the Design and Analysis of Non-Fullerene Acceptors

The property of surface heterojunction performed by crystal facets for photogenerated charge separation

Impacts of Stereoisomerism on Molecular Packing and Charge Transport of Imide-Fused Corannulene Derivatives

Calculations of coherent two-dimensional electronic spectra using forward and backward stochastic wavefunctions

Photophysical/Chemistry Properties of Distyryl-BODIPY Derivatives: An Experimental and Density Functional Theoretical Study

H-2 Dissociation on H Precovered Ni(111) Surfaces: Coverage Dependence, Lattice Motion, and Arrangement Effects

Quantum dynamics simulations in an ultraslow bath using hierarchy of stochastic Schr?dinger equations

High coverage H2adsorption and dissociation on fcc Co surfaces from DFT and thermodynamics

Singlet/triplet exciton dissociation and charge recombination in donor-acceptor ThQs-C60/PDIxCN2 complexes

Effect of an underdamped vibration with both diagonal and off-diagonal exciton–phonon interactions on excitation energy transfer

Perturbation expansions of stochastic wavefunctions for open quantum systems

Quantum Interference in Singlet Fission: J- and H-Aggregate Behavior

Fragmentation studies of sartans by electrospray ionization mass spectrometry

Through-space Forster-type energy transfer in isostructural zirconium and hafnium-based metal-organic layers

The dissociation and recombination rates of CH4 through the Ni(111) surface: The effect of lattice motion

An extension of stochastic hierarchy equations of motion for the equilibrium correlation functions

Hierarchy of stochastic Schrodinger equation towards the calculation of absorption and circular dichroism spectra

Intersystem Crossing Rates of Isolated Fullerenes: Theoretical Calculations

Thermal Rate Constants for the O(P-3) + CH4 -> OH + CH3 Reaction: The Effects of Quantum Tunneling and Potential Energy Barrier Shape

Photoisomerization Mechanism of Ruthenium Sulfoxide Complexes: Role of the Metal-Centered Excited State in the Bond Rupture and Bond Construction Processes

Hierarchy of forward-backward stochastic Schr?dinger equation

Effects of Charge Transfer State and Exciton Migration on Singlet Fission Dynamics in Organic Aggregates

Stereomeric effects of bisPC(71)BM on polymer solar cell performance

Theoretical insight into the stereometric effect of bisPC(71)BM on polymer cell performance

Reaction Rate Constants of CH4(ads) CH3(ads) + H(ads) on Ni(111): The Effect of Lattice Motion

Resonance Raman spectra of organic molecules absorbed on inorganic semiconducting surfaces: Contribution from both localized intramolecular excitation and intermolecular charge transfer excitation

Effect of Phase Junction Structure on the Photocatalytic Performance in Overall Water Splitting: Ga2O3 Photocatalyst as an Example

Theoretical studies on the redox-stimulated isomerization in electrochromic osmium sulfoxide complexes

Visualization of hot exciton energy relaxation from coherent to diffusive regimes in conjugated polymers: A theoretical analysis

Time-dependent wavepacket diffusion method and its applications in organic semiconductors

Atomistic modeling of triplet-triplet energy-transfer rates from drug (S)-propranolol to (R)-cinacalcet in human α1-acid glycoprotein

Hamiltonian encoding-observable decoding methods for open quantum systems: Application to a single-qubit system

Mechanisms of large Stokes shift and aggregation-enhanced emission of osmapentalyne cations in solution: combined MD simulations and QM/MM calculations

A computational view of the change in the geometric and electronic properties of perovskites caused by the partial substitution of Pb by Sn

Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method

Coherent quantum transport in disordered systems: II. Temperature dependence of carrier diffusion coefficients from the time-dependent wavepacket diffusion method

Assessment of mode-mixing and Herzberg-Teller effects on two-photon absorption and resonance hyper-Raman spectra from a time-dependent approach

Theoretical prediction of the rate constants for exciton dissociation and charge recombination to a triplet state in pcpdtbt with different fullerene derivatives

Dissociation rates of H-2 on a Ni(100) surface: the role of the physisorbed state

Effect of Lattice Motion on Dissociation and Recombination Rates of H-2 on Ni(100) Surface

Non-Markovian stochastic Schr?dinger equation at finite temperatures for charge carrier dynamics in organic crystals

Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect

Quantum instanton calculation of rate constant for CH4 OH &rarr CH3 H2O reaction: Torsional anharmonicity and kinetic isotope effect

Intramolecular electronic couplings in class II/III organic mixed-valence systems of bis(1,4-dimethoxybenzene)

THEORETICAL STUDY OF PHOTO-PHYSICAL PROCESSES IN 2-ARYL SUBSTITUTED INDOLES

Electron mobilities of n-type organic semiconductors from time-dependent wavepacket diffusion method: Pentacenequinone derivatives

Non-Condon Effect and Time-Dependent Wave-Packet Method on Electron Transfer

Theoretical prediction of triplet-triplet energy transfer rates in a benzophenone-fluorene-naphthalene system

Capacity analysis for multiple-input multiple-output relay system in a low-rank line-of-sight environment

Theoretical studies on absorption, emission, and resonance Raman spectra of Coumarin 343 isomers

Theoretical investigations of spin-orbit coupling and kinetics in reaction W + NH3 &rarr NWH3

Modulation of Ascorbic Acid-Induced DNA Cleavage by Polyamide: Cleavage Manner, Kinetics and Mechanism

Charge transfer in organic molecules for solar cells: theoretical perspective

Theoretical study of photo-physical properties of indolylmaleimide derivatives

Charge carrier dynamics in phonon-induced fluctuation systems from time-dependent wavepacket diffusion approach

Theoretical Investigation on Triplet Excitation Energy Transfer in Fluorene Dimer

Theoretical investigation of resonance Raman scattering of dye molecules absorbed on semiconductor surfaces

Theoretical investigation of the non-Condon effect on electron transfer: Application to organic semiconductor

Effect of Group Electronegativity on Electron Transfer in Bis(hydrazine) Radical Cations

Vibronic Spectra of Perylene Bisimide Oligomers: Effects of Intermolecular Charge-Transfer Excitation and Conformational Flexibility

Quantum instanton calculation of rate constants for the C2H6 + H -> C2H5 + H-2 reaction: anharmonicity and kinetic isotope effects

Non-Condon effect on charge transport in dithiophene-tetrathiafulvalene crystal

Quantum instanton evaluations of surface diffusion, interior migration, and surface-subsurface transport for H/Ni

Theoretical studies of vibrationally resolved absorption and emission spectra: From a single chromophore to multichromophoric oligomers/aggregates

Fluorescence and chemiluminescence properties of indolylmaleimides: experimental and theoretical studies

EFFECT OF ENVIRONMENT ON SUPEREXCHANGE ELECTRON TRANSFER IN A MULTIPLE BRIDGED DONOR-ACCEPTOR SYSTEM

Nature of low-lying excited states in H-aggregated perylene bisimide dyes: Results of TD-LRC-DFT and the mixed exciton model

Electron transfer within charge-localized dinitroaromatic radical anions

Theoretical study on the dual fluorescence of 2-(4-cyanophenyl)- N, N -dimethylaminoethane and its deactivation pathway

Path integral evaluation of H diffusion on Ni(100) surface based on the quantum instanton approximation

Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene

Non-Condon nature of fluctuating bridges on nonadiabatic electron transfer: Analytical interpretation

Charge transfer rates in organic semiconductors beyond first-order perturbation: From weak to strong coupling regimes

Droplet behavior and electrically driven extraction of aromatic hydrocarbon

Effects of anharmonicity on diffusive-controlled symmetric electron transfer rates: From the weak to the strong electronic coupling regions

Novel gelatin-siloxane nanoparticles decorated by Tat peptide as vectors for gene therapy

Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Electron Injection Dynamics in Dye-Sensitized TiO2 Clusters

Real-time propagation of the reduced one-electron density matrix in atom-centered orbitals: Application to multielectron dynamics of carbon clusters Cn in the strong laser pulses

Ab initio calculations on the intramolecular electron transfer rates of a bis(hydrazine) radical cation

DNA cleavage function of seryl-histidine dipeptide and its application

DENSITY MATRIX ANALYSIS AND SIMULATION OF ELECTRON DYNAMICS IN MULTIPLE-BRIDGED DONOR/ACCEPTOR MOLECULES UNDER DISSIPATIVE ENVIRONMENTS

Effect of tributyltin on the development of ovary in female cuvier (Sebastiscus marmoratus)

Effects of tributyltin at environmental levels on monooxygenase system of digestive gland in hard clam Meretrix meretrix