van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions

An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Bonding character, electron delocalization, and aromaticity

(2020) Zeyu Liu et al.   CARBON

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

(2020) Zeyu Liu et al.   CARBON

Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking

(2020) Zeyu Liu et al.   CARBON

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

(2019) Saeedreza Emamian et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical study on the interactions of halogen-bonds and pnicogen-bonds in phosphine derivatives with Br2 , BrCl, and BrF

(2017) Yinchun Jiao et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

(2017) Stefan Grimme et al.   Journal of Chemical Theory and Computation

Mathematical modeling and physical reality in noncovalent interactions

(2015) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING

Intriguing properties of unusual silicon nanocrystals

(2015) Sergio Manzetti et al.   RSC Advances

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms

(2014) Tian Lu et al.   STRUCTURAL CHEMISTRY

Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity

(2013) Jun-Ling Jin et al.   JOURNAL OF MOLECULAR MODELING

Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2)

(2013) Tian Lu et al.   JOURNAL OF MOLECULAR MODELING

The geometry and electronic structure of Aristolochic acid: possible implications for a frozen resonance

(2013) Sergio Manzetti et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

(2012) Tian Lu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

The electrostatic potential: an overview

(2011) Jane S. Murray et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science