Tian Lu

An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Electronic structure, electronic spectrum, and optical nonlinearity

Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems

Abstract The powerful independent gradient model (IGM) method has been increasingly popular in visual analysis of intramolecular and intermolecular interactions in recent years....

A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

Analysis of electron wavefunction is a key component of quantum chemistry investigations and is indispensable for the practical research of many chemical problems. After more th...

Efficient evaluation of electrostatic potential with computerized optimized code

The computerized optimized code enables Multiwfn to carry out large scale electronstatic potential analyses for systems of considerable size.

Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions**

Abstract Graphically revealing interaction regions in a chemical system enables chemists to quickly recognize where significant interactions have formed. Reduced density gradien...

Shermo: A general code for calculating molecular thermochemistry properties

Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory

This work studies the underlying nature of H‐bonds (HBs) of different types and strengths and tries to predict binding energies (BEs) based on the properties derived from wave f...