Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …
provide highly efficient and stable computational tools for quantum chemical simulations of …
Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
Oxygen K-edge X-ray absorption spectra
We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
Stimuli‐Responsive Deep‐Blue Organic Ultralong Phosphorescence with Lifetime over 5 s for Reversible Water‐Jet Anti‐Counterfeiting Printing
J Zhang, S Xu, Z Wang, P Xue, W Wang… - Angewandte Chemie …, 2021 - Wiley Online Library
Organic ultralong room temperature phosphorescence (OURTP) materials with
photophysical properties sensitive to external stimulus are highly attractive for advanced …
photophysical properties sensitive to external stimulus are highly attractive for advanced …
Near-Infrared Photoluminescent Polymer-Carbon Nanodots with Two-Photon Fluorescence.
Near-infrared-emissive polymer-carbon nanodots (PCNDs) are fabricated by a newly
developed facile, high-output strategy. The PCNDs emit at a wavelength of 710 nm with a …
developed facile, high-output strategy. The PCNDs emit at a wavelength of 710 nm with a …
Theory and calculation of the phosphorescence phenomenon
Phosphorescence is a phenomenon of delayed luminescence that corresponds to the
radiative decay of the molecular triplet state. As a general property of molecules …
radiative decay of the molecular triplet state. As a general property of molecules …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert… - Molecular …, 2015 - Taylor & Francis
A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …
q-Chem quantum chemistry program is provided, covering approximately the last seven …
FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation
We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and
nonradiative rates, based on the harmonic approximation. Key new features are …
nonradiative rates, based on the harmonic approximation. Key new features are …