Time-dependent Kohn-Sham electron dynamics coupled with nonequilibrium plasmonic response via atomistic electromagnetic model

Vibronic coupling effect on intersystem crossing rates of TADF emitters

A theoretical investigation of benzothiadiazole derivatives for high efficiency OLEDs

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

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

Real-Time Simulation of Ultrafast Electronic Dynamics of Nanoscale Systems Involving an Organic Molecule and a Nanoparticle Dimer

Origins of the Accelerated Decomposition in Inorganic Tin Perovskites Contaminated by Oxygen: <i>Ab Initio</i> and Quantum Dynamics Study

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

Theoretical Study on the Mechanism of CO* Electrochemical Reduction on Cu(111) under Constant Potential

Analytical derivative couplings within the framework of time-dependent density functional theory coupled with conductor-like polarizable continuum model: Formalism, implementation, and applications

Multiscale modeling and simulation of surface-enhanced spectroscopy and plasmonic photocatalysis

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

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

Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipoles

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

Exploring the photocatalytic properties and carrier dynamics of 2D Janus XMMX ' (X = S, Se; M = Ga, In; and X ' = Te) materials

Amplitude Reordering Accelerates the Adaptive Variational Quantum Eigensolver Algorithms

Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges

p Vibronic Coupling Effect on the Vibrationally Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD

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

Influence of intrinsic defects on the structure and dynamics of the mixed Pb-Sn perovskite: first-principles DFT and NAMD simulations

Understanding the mechanism of plasmon-driven water splitting: hot electron injection and a near field enhancement effect

H-Type-like Aggregation-Accelerated Singlet Fission Process in Dipyrrolonaphthyridinedione Thin Film: The Role of Charge Transfer/Excimer Mixed Intermediate State

Revealing phase evolution mechanism for stabilizing formamidinium-based lead halide perovskites by a key intermediate phase

Nonlinear features of Fano resonance: a QM/EM study

Aptamer-based novel Ag-coated magnetic recognition and SERS nanotags with interior nanogap biosensor for ultrasensitive detection of protein biomarker

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations (vol 22, pg 26838, 2020)

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

Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory

Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies

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

Why Hybrid Tin-Based Perovskites Simultaneously Improve the Structural Stability and Charge Carriers' Lifetime: Ab Initio Quantum Dynamics

Gold-Based Double Perovskite-Related Polymorphs: Low Dimensional with an Ultranarrow Bandgap

How the Structures and Properties of Pristine and Anion Vacancy Defective Organic-Inorganic Hybrid Double Perovskites MA(2)AgIn(BrxI1-x)(6) Vary with Br Content x

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

Potassium doping-induced variations in the structures and photoelectric properties of a MAPbI(3) perovskite and a MAPbI(3)/TiO2 junction

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

Plasmon-enhanced high order harmonic generation of open-ended finite-sized carbon nanotubes: The effects of incident field's intensity and frequency and the interference between the incident and scattered fields

Unveiling the effect of electron tunneling on the plasmonic resonance of closely spaced gold particles

The vibronic absorption spectra and exciton dynamics of plasmon-exciton hybrid systems in the regimes ranged from Fano antiresonance to Rabi-like splitting

Plasmon-driven high harmonic generation of benzene: Effect of spatial inhomogenity of near field

Lead-free low-dimensional tin halide perovskites with functional organic spacers: breaking the charge-transport bottleneck

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

Constructing spin-adiabatic states for the modeling of spin-crossing reactions. I. A shared-orbital implementation

Theoretical Study on Intrinsic Structures and Properties of vdW Heterostructures of Transition Metal Dichalcogenides (WX2) and Effect of Strains

Structure and property tunability in monolayer halide lead-free double hybrid perovskites: Effects of Rashba and biaxial strain

Atomically Thin p-n/p-n Nanodevices by Surface Charge Transfer Doping of Arsenene/Antimonene Heterostructures

Benzazasiline combined with triphenylborane-based cores for constructing deep-blue donor-acceptor-donor TADF emitters

Size-Dependent Optical Properties of Aluminum Nanoparticles: From Classical to Quantum Description

One- and two-photon absorption spectra of the yellow fluorescent protein citrine: effects of intramolecular electron-vibrational coupling and intermolecular interactions

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

Charge Carrier Mobilities and Singlet Fission Dynamics in Thienoquinoidal Compounds

How the Structures and Properties of Two-Dimensional Layered Perovskites MAPbI3and CsPbI3Vary with the Number of Layers

Benchmarking calculations of spectral densities for the diagonal and nondiagonal exciton-phonon coupling of tetracene crystal

Theoretical studies on the switching behavior of dithienylethene-containing platinum(II) complexes

Electronic excitation and injection of Ru-N3 dye anchored to TiO2 surface

Characterizing the Structures, Spectra, and Energy Landscapes Involved in the Excited-State Proton Transfer Process of Red Fluorescent Protein LSSmKate1

The effect of moisture on the structures and properties of lead halide perovskites: a first-principles theoretical investigation

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

Structural characteristics and photoinduced carrier behaviors of the mixed-phase BiVO4: a first-principles theoretical study

Two-Photon Absorption Properties of Chromophores of a Few Fluorescent Proteins: a Theoretical Investigation

Spectral Characteristics of Chemical Enhancement on SERS of Benzene-like Derivatives: Franck-Condon and Herzberg-Teller Contributions

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

Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation

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

Generalized time-dependent approaches to vibrationally resolved electronic and Raman spectra: Theory and applications

Spectroscopic Signature of the aggregation-induced emission phenomena caused by restricted nonradiative decay: A theoretical proposal

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

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

Tuning the energy band-gap of crystalline gallium oxide to enhance photocatalytic water splitting: Mixed-phase junctions

Origin of high photocatalytic properties in the mixed-phase TiO 2: A first-principles theoretical study

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

Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics

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

Effects of External Field and Nanoribbon Length on the Electronic Structure and Properties of Graphene Nanoribbons

Analytical derivative techniques for TDDFT excited-state properties: Theory and application

Theoretical study of the low-lying electronic excited states for molecular aggregates

Theory and algorithms for the excited states of large molecules and molecular aggregates

Computational insight on the working principles of zinc porphyrin dye-sensitized solar cells

Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model

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

Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg-Teller Effects: Formalism and Its Realistic Applications

Investigating the Structural Origin of Trpzip2 Temperature Dependent Unfolding Fluorescence Line Shape Based on a Markov State Model Simulation

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