Quantum mechanical continuum solvation models
This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
Machine learning for electronically excited states of molecules
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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 …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
Sulfone-containing covalent organic frameworks for photocatalytic hydrogen evolution from water
Nature uses organic molecules for light harvesting and photosynthesis, but most man-made
water splitting catalysts are inorganic semiconductors. Organic photocatalysts, while …
water splitting catalysts are inorganic semiconductors. Organic photocatalysts, while …
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
The latest release of NWChem delivers an open-source computational chemistry package
with extensive capabilities for large scale simulations of chemical and biological systems …
with extensive capabilities for large scale simulations of chemical and biological systems …
Efficient NIR-II type-I AIE photosensitizer for mitochondria-targeted photodynamic therapy through synergistic apoptosis–ferroptosis
J Zhuang, B Wang, H Chen, K Zhang, N Li, N Zhao… - ACS …, 2023 - ACS Publications
Hypoxia, the hallmark of malignant tumors, has been recognized as a major obstacle for
photodynamic therapy (PDT). Precisely targeting cancer cells in intricate biological …
photodynamic therapy (PDT). Precisely targeting cancer cells in intricate biological …
Single-reference ab initio methods for the calculation of excited states of large molecules
Since the electronic Schrödinger equation (SE) was first written down, it was clear that it
cannot be solved exactly for real molecular systems due to the electron-electron interaction …
cannot be solved exactly for real molecular systems due to the electron-electron interaction …
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics
Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …
computational theoretical approaches in quantum chemistry tailored to investigate the time …
Adiabatic time-dependent density functional methods for excited state properties
F Furche, R Ahlrichs - The Journal of chemical physics, 2002 - pubs.aip.org
There is a broad interest in properties of electronic excited states ranging from spectroscopy
to photochemistry and biology. 1, 2 In fact, for a deeper understanding of most photophysical …
to photochemistry and biology. 1, 2 In fact, for a deeper understanding of most photophysical …