Energy decomposition analysis
L Zhao, M von Hopffgarten… - Wiley …, 2018 - Wiley Online Library
The energy decomposition analysis (EDA) is a powerful method for a quantitative
interpretation of chemical bonds in terms of three major components. The instantaneous …
interpretation of chemical bonds in terms of three major components. The instantaneous …
Anomeric effect, hyperconjugation and electrostatics: Lessons from complexity in a classic stereoelectronic phenomenon
Understanding the interplay of multiple components (steric, electrostatic, stereoelectronic,
dispersive, etc.) that define the overall energy, structure, and reactivity of organic molecules …
dispersive, etc.) that define the overall energy, structure, and reactivity of organic molecules …
Cation− π interaction: Its role and relevance in chemistry, biology, and material science
Noncovalent interactions are essential for the existence of solid and liquid phases. 1, 2
Traditionally touted as weak forces, quantification of these interactions, which govern the …
Traditionally touted as weak forces, quantification of these interactions, which govern the …
Quantifying aromaticity with electron delocalisation measures
Aromaticity cannot be measured directly by any physical or chemical experiment because it
is not a well-defined magnitude. Its quantification is done indirectly from the measure of …
is not a well-defined magnitude. Its quantification is done indirectly from the measure of …
Cycloaddition reactivities analyzed by energy decomposition analyses and the frontier molecular orbital model
Conspectus This Account describes our quest to understand and predict organic reactivity, a
principal goal of physical and theoretical organic chemistry. The focus is on the development …
principal goal of physical and theoretical organic chemistry. The focus is on the development …
Nucleus-independent chemical shifts (NICS) as an aromaticity criterion
Z Chen, CS Wannere, C Corminboeuf, R Puchta… - Chemical …, 2005 - ACS Publications
Few concepts are as frequently used as aromaticity in the current chemical literature. 1 This
may be quantified by ca. 300 000 papers dealing with the aromatic properties of chemical …
may be quantified by ca. 300 000 papers dealing with the aromatic properties of chemical …
Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns
The partitioning of the energy in ab initio quantum mechanical calculations into its chemical
origins (eg, electrostatics, exchange–repulsion, polarization, and charge transfer) is a …
origins (eg, electrostatics, exchange–repulsion, polarization, and charge transfer) is a …
Quantum mechanical methods for enzyme kinetics
▪ Abstract This review discusses methods for the incorporation of quantum mechanical
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …
On the nature of the halogen bond
The wide-ranging applications of the halogen bond (X-bond), notably in self-assembling
materials and medicinal chemistry, have placed this weak intermolecular interaction in a …
materials and medicinal chemistry, have placed this weak intermolecular interaction in a …
Ring currents
P Lazzeretti - Progress in nuclear magnetic resonance spectroscopy, 2000 - Elsevier
Proposed more than 60 years ago, the ring current model (RCM) is still widely used to
rationalize the peculiar magnetic properties of aromatic molecules at the turn of the century …
rationalize the peculiar magnetic properties of aromatic molecules at the turn of the century …