☆ 3.8 Review

Toward first-principles approaches for mechanistic study of self-trapped exciton luminescence

CHEMICAL PHYSICS REVIEWS (2023)

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Facile Preparation of Light Emitting Organic Metal Halide Crystals with Near-Unity Quantum Efficiency

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Simple Models for Difficult Electronic Excitations

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Layered Halide Double Perovskites: Dimensional Reduction of Cs2AgBiBr6

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Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides

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NANO LETTERS (2018)

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Unraveling luminescence mechanisms in zero-dimensional halide perovskites

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A One-Dimensional Organic Lead Chloride Hybrid with Excitation-Dependent Broadband Emissions

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ACS ENERGY LETTERS (2018)

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Yellowish White-Light Emission Involving Resonant Energy Transfer in a New One-Dimensional Hybrid Material: (C9H10N2)PbCl4

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Efficient and stable emission of warm-white light from lead-free halide double perovskites

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NATURE (2018)

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A Zero-Dimensional Organic Seesaw-Shaped Tin Bromide with Highly Efficient Strongly Stokes-Shifted Deep-Red Emission

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ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)

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Excited state dynamics study of the self-trapped exciton formation in silicon nanosheets

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Perovskite Solar Absorbers: Materials by Design

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Perspective: Theory and simulation of hybrid halide perovskites

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Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites

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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

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Structural origins of broadband emission from layered Pb-Br hybrid perovskites

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Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials

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Intriguing Optoelectronic Properties of Metal Halide Perovskites

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Potential-Energy Surfaces, the Born-Oppenheimer Approximations, and the Franck-Condon Principle: Back to the Roots

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Carrier Self-trapping and Luminescence in Intrinsically Activated Scintillator: Cesium Hafnium Chloride (Cs2HfCl6)

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Structure and properties of electronic and hole centers in CsBr from theoretical calculations

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Exciton Radiative Lifetimes in Two-Dimensional Transition Metal Dichalcogenides

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Configuration coordinate energy level diagrams of intervalence and metal-to-metal charge transfer states of dopant pairs in solids

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Density functional theory: Its origins, rise to prominence, and future

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Halide perovskite materials for solar cells: a theoretical review

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Perspective: Fifty years of density-functional theory in chemical physics

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Theoretical Approaches to Excited-State-Related Phenomena in Oxide Surfaces

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Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation

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General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects

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Formation, stability, and mobility of self-trapped excitations in NaI and NaI1-xTlx from first principles

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PHYSICAL REVIEW B (2013)

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First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO

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ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)

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Excitons in potassium bromide: A study using embedded time-dependent density functional theory and equation-of-motion coupled cluster methods

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Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

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Temperature-dependent self-trapped exciton relaxation in alkali halides: molecular dynamics study

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Dynamics induced by electronic transitions: Finite-temperature relaxation of self-trapped excitons to defects in NaCl

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Self-trapped excitons in silicon dioxide: Mechanism and properties

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PHYSICAL REVIEW LETTERS (2005)

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Density functional theory description of hole-trapping in SiO2:: A self-interaction-corrected approach -: art. no. 205210

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A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods

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Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory

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PHYSICAL REVIEW B (2004)

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Potential-energy surfaces for excited states in extended systems

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Structural relaxations in electronically excited poly(para-phenylene) -: art. no. 116401

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Excitonic effects in time-dependent density-functional theory: An analytically solvable model

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Exciton relaxation in KBr and CaF2 at low temperature:: molecular dynamics study

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LOW TEMPERATURE PHYSICS (2003)

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Parameter-free calculation of response functions in time-dependent density-functional theory

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PHYSICAL REVIEW LETTERS (2003)

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Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework

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Excited-state forces within a first-principles Green's function formalism

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PHYSICAL REVIEW LETTERS (2003)

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Electronic excitations: density-functional versus many-body Green's-function approaches

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Excitonic effects in solids described by time-dependent density-functional theory

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Electron-hole excitations and optical spectra from first principles

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PHYSICAL REVIEW B (2000)

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Laser-induced reactions in crystals:: Femtosecond pump-probe spectroscopy and ab initio calculations of self-trapped excitons and holes in KBr

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PHYSICAL REVIEW B (2000)

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