Covalent organic frameworks
KT Tan, S Ghosh, Z Wang, F Wen… - Nature Reviews …, 2023 - nature.com
The dream to prepare well-defined materials drives the methodological evolution for
molecular synthesis, structural control and materials manufacturing. Among various …
molecular synthesis, structural control and materials manufacturing. Among various …
Extended tight‐binding quantum chemistry methods
This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …
semiempirical methods for the fast and reasonably accurate description of large molecules …
[HTML][HTML] DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …
efficient methods for carrying out atomistic quantum mechanical simulations. By …
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
Two-dimensional sp2 carbon–conjugated covalent organic frameworks
We synthesized a two-dimensional (2D) crystalline covalent organic framework (sp2c-COF)
that was designed to be fully π-conjugated and constructed from all sp2 carbons by C= C …
that was designed to be fully π-conjugated and constructed from all sp2 carbons by C= C …
The atomic simulation environment—a Python library for working with atoms
The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …
programming language with the aim of setting up, steering, and analyzing atomistic …
TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations
F Plasser - The Journal of chemical physics, 2020 - pubs.aip.org
The advent of ever more powerful excited-state electronic structure methods has led to a
tremendous increase in the predictive power of computation, but it has also rendered the …
tremendous increase in the predictive power of computation, but it has also rendered the …
Exploring chemical compound space with quantum-based machine learning
Rational design of compounds with specific properties requires understanding and fast
evaluation of molecular properties throughout chemical compound space—the huge set of …
evaluation of molecular properties throughout chemical compound space—the huge set of …