Quantum biology: An update and perspective
Understanding the rules of life is one of the most important scientific endeavours and has
revolutionised both biology and biotechnology. Remarkable advances in observation …
revolutionised both biology and biotechnology. Remarkable advances in observation …
Spinning around in transition-metal chemistry
Conspectus The great diversity and richness of transition metal chemistry, such as the
features of an open d-shell, opened a way to numerous areas of scientific research and …
features of an open d-shell, opened a way to numerous areas of scientific research and …
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
NG Limas, TA Manz - RSC advances, 2016 - pubs.rsc.org
Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …
summarize key information about charge transfer between atoms in materials. The vast …
Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
NG Limas, TA Manz - RSC advances, 2018 - pubs.rsc.org
The DDEC6 method is one of the most accurate and broadly applicable atomic population
analysis methods. It works for a broad range of periodic and non-periodic materials with no …
analysis methods. It works for a broad range of periodic and non-periodic materials with no …
Quantum and classical effects in DNA point mutations: Watson–Crick tautomerism in AT and GC base pairs
Proton transfer along the hydrogen bonds of DNA can lead to the creation of short-lived, but
biologically relevant point mutations that can further lead to gene mutation and, potentially …
biologically relevant point mutations that can further lead to gene mutation and, potentially …
Density functional theory study of catechol adhesion on silica surfaces
It has been speculated that the catechol (1, 2-dihydroxybenzene) functionality of marine
mussels is responsible for its strong and versatile adhesion on various wet surfaces. To …
mussels is responsible for its strong and versatile adhesion on various wet surfaces. To …
A fundamental understanding of catechol and water adsorption on a hydrophilic silica surface: exploring the underwater adhesion mechanism of mussels on an …
Mussels have a remarkable ability to bond to solid surfaces under water. From a microscopic
perspective, the first step of this process is the adsorption of dopa molecules to the solid …
perspective, the first step of this process is the adsorption of dopa molecules to the solid …
QUILD: QUantum‐regions interconnected by local descriptions
M Swart, FM Bickelhaupt - Journal of Computational Chemistry, 2008 - Wiley Online Library
A new program for multilevel (QM/QM and/or QM/MM) approaches is presented that is able
to combine different computational descriptions for different regions in a transparent and …
to combine different computational descriptions for different regions in a transparent and …
Quantum chemical benchmark energy and geometry database for molecular clusters and complex molecular systems (www. begdb. com): a users manual and …
Our previous benchmark CCSD (T)/complete basis set limit calculations were collected into
a database named begdb-Benchmark Energy and Geometry DataBase. Web-based …
a database named begdb-Benchmark Energy and Geometry DataBase. Web-based …
Adsorption of nitrogen-containing compounds from model fuel over sulfonated metal–organic framework: contribution of hydrogen-bonding and acid–base interactions …
Adsorptive denitrogenation (ADN) was carried out by adsorption of indole (IND) and
quinoline (QUI) over metal–organic frameworks (MOFs) including acidic UiO-66 SO3H for …
quinoline (QUI) over metal–organic frameworks (MOFs) including acidic UiO-66 SO3H for …