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Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells

Journal of computational chemistry, 2013-07, Vol.34 (19), p.1611-1619

2013

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Density‐functional theory (DFT) and time‐dependent DFT study of the chemical and physical origins of key photoproperties of end‐group derivatives of a nonfullerene acceptor molecule for bulk heterojunction organic solar cells

Journal of computational chemistry, 2023-10, Vol.44 (27), p.2130-2148

2023

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Yellow‐Emissive Carbon Dots with High Solid‐State Photoluminescence

Advanced functional materials, 2022-05, Vol.32 (20), p.n/a

2022

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Discovery of Quantitative Electronic Structure‐OER Activity Relationship in Metal‐Organic Framework Electrocatalysts Using an Integrated Theoretical‐Experimental Approach

Advanced functional materials, 2021-08, Vol.31 (33), p.n/a

2021

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Implementation of the Bethe−Salpeter equation in the TURBOMOLE program

Journal of computational chemistry, 2017-03, Vol.38 (6), p.383-388

2017

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Delocalization error: The greatest outstanding challenge in density‐functional theory

Wiley interdisciplinary reviews. Computational molecular science, 2023-03, Vol.13 (2), p.e1631-n/a

2023

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Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

Wiley interdisciplinary reviews. Computational molecular science, 2019-11, Vol.9 (6), p.e1411-n/a

2019

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From Oligo(Phenyleneethynylene) Monomers to Supramolecular Helices: The Role of Intermolecular Interactions in Aggregation

Molecules (Basel, Switzerland), 2021-06, Vol.26 (12), p.3530

2021

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Fission Fragment Intrinsic Spins and Their Correlations

Physical review letters, 2021-04, Vol.126 (14), p.142502-142502, Article 142502

2021

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How Methylammonium Cations and Chlorine Dopants Heal Defects in Lead Iodide Perovskites

Advanced energy materials, 2018-05, Vol.8 (13), p.n/a

2018

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MoSe2–VSe2–NbSe2 Ternary Alloy Nanosheets to Boost Electrocatalytic Hydrogen Evolution Reaction

Advanced materials (Weinheim), 2022-10, Vol.34 (41), p.e2205524-n/a

2022

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Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from Conceptual Density Functional Theory and Information‐Theoretic Approach as Quantitative Probes of Chemical Reactions

Chemistry : a European journal, 2024-09, Vol.30 (54), p.e202401295-n/a

2024

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Kohn–Sham accuracy from orbital-free density functional theory via Δ-machine learning

The Journal of chemical physics, 2023-12, Vol.159 (24)

2023

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A Single-Material Logical Junction Based on 2D Crystal PdS2

Advanced materials (Weinheim), 2016-02, Vol.28 (5), p.853-856

2016

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Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules

Journal of computational chemistry, 2016-06, Vol.37 (16), p.1425-1441

2016

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Coordinated Immobilization and Rapid Conversion of Polysulfide Enabled by a Hollow Metal Oxide/Sulfide/Nitrogen‐Doped Carbon Heterostructure for Long‐Cycle‐Life Lithium‐Sulfur Batteries

Small (Weinheim an der Bergstrasse, Germany), 2023-08, Vol.19 (32), p.e2300950-n/a

2023

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Density Functional Theory: A Practical Introduction

1. Aufl., 2009

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Performance of TDDFT Vertical Excitation Energies of Core‐Substituted Naphthalene Diimides

Journal of computational chemistry, 2020-06, Vol.41 (15), p.1448-1455

2020

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Spectroscopic investigation, DFT and TD-DFT calculations of 7-(Diethylamino) Coumarin (C466)

Journal of molecular structure, 2022-01, Vol.1248, p.131413, Article 131413

2022

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iVI‐TD‐DFT: An iterative vector interaction method for exterior/interior roots of TD‐DFT

Journal of computational chemistry, 2019-04, Vol.40 (9), p.1023-1037

2019

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Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation

Advanced energy materials, 2017-05, Vol.7 (9), p.n/a

2017

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Atomic‐Scale Visualization of Multiferroicity in Monolayer NiI2

Advanced materials (Weinheim), 2024-05, Vol.36 (18), p.e2311342-n/a

2024

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An open‐source framework for analyzing N‐electron dynamics. II. Hybrid density functional theory/configuration interaction methodology

Journal of computational chemistry, 2017-10, Vol.38 (28), p.2378-2387

2017

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Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

Journal of computational chemistry, 2023-04, Vol.44 (9), p.980-987

2023

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A Multi‐Scale Approach to Simulate the Nonlinear Optical Response of Molecular Nanomaterials

Advanced materials (Weinheim), 2024-02, Vol.36 (8), p.e2311405-n/a

2024

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Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells

Density‐functional theory (DFT) and time‐dependent DFT study of the chemical and physical origins of key photoproperties of end‐group derivatives of a nonfullerene acceptor molecule for bulk heterojunction organic solar cells

Yellow‐Emissive Carbon Dots with High Solid‐State Photoluminescence

Discovery of Quantitative Electronic Structure‐OER Activity Relationship in Metal‐Organic Framework Electrocatalysts Using an Integrated Theoretical‐Experimental Approach

Implementation of the Bethe−Salpeter equation in the TURBOMOLE program

Delocalization error: The greatest outstanding challenge in density‐functional theory

Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

From Oligo(Phenyleneethynylene) Monomers to Supramolecular Helices: The Role of Intermolecular Interactions in Aggregation

Fission Fragment Intrinsic Spins and Their Correlations

How Methylammonium Cations and Chlorine Dopants Heal Defects in Lead Iodide Perovskites

MoSe2–VSe2–NbSe2 Ternary Alloy Nanosheets to Boost Electrocatalytic Hydrogen Evolution Reaction

Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from Conceptual Density Functional Theory and Information‐Theoretic Approach as Quantitative Probes of Chemical Reactions

Kohn–Sham accuracy from orbital-free density functional theory via Δ-machine learning

A Single-Material Logical Junction Based on 2D Crystal PdS2

Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules

Coordinated Immobilization and Rapid Conversion of Polysulfide Enabled by a Hollow Metal Oxide/Sulfide/Nitrogen‐Doped Carbon Heterostructure for Long‐Cycle‐Life Lithium‐Sulfur Batteries

Density Functional Theory: A Practical Introduction

Performance of TDDFT Vertical Excitation Energies of Core‐Substituted Naphthalene Diimides

Spectroscopic investigation, DFT and TD-DFT calculations of 7-(Diethylamino) Coumarin (C466)

iVI‐TD‐DFT: An iterative vector interaction method for exterior/interior roots of TD‐DFT

Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation

Atomic‐Scale Visualization of Multiferroicity in Monolayer NiI2

An open‐source framework for analyzing N‐electron dynamics. II. Hybrid density functional theory/configuration interaction methodology

Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

A Multi‐Scale Approach to Simulate the Nonlinear Optical Response of Molecular Nanomaterials

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