A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure

Aromaticity of Hückel and Möbius Topologies Involved in Conformation Conversion of Macrocyclic [32]Octaphyrin(1.0.1.0.1.0.1.0): Refined Evidence from Multiple Visual Criteria

(2019) Zeyu Liu et al.   Journal of Physical Chemistry C

Identifying Strong Covalent Interactions with Pauli Energy

(2018) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study

(2017) Youer Deng et al.   MOLECULAR PHYSICS

Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory

(2017) Donghai Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Diels–Alder Reactivities of Benzene, Pyridine, and Di-, Tri-, and Tetrazines: The Roles of Geometrical Distortions and Orbital Interactions

(2016) Yun-Fang Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An electronic aromaticity index for large rings

(2016) Eduard Matito   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intriguing properties of unusual silicon nanocrystals

(2015) Sergio Manzetti et al.   RSC Advances

Spatial localization of electron pairs in molecules using the Fisher information density

(2014) Andrey A. Astakhov et al.   CHEMICAL PHYSICS

Dissecting molecular descriptors into atomic contributions in density functional reactivity theory

(2014) Chunying Rong 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

Bond descriptors based on kinetic energy densities reveal regions of slow electrons – Another look at aromaticity

(2013) Heiko Jacobsen   CHEMICAL PHYSICS LETTERS

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

(2013) Robert Sedlak et al.   Journal of Chemical Theory and Computation

Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

(2013) Tian Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Alternant conjugated oligomers with tunable and narrow HOMO–LUMO gaps as sustainable nanowires

(2013) Sergio Manzetti et al.   RSC Advances

ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD

(2012) TIAN LU et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

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

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Do Special Noncovalent π–π Stacking Interactions Really Exist?

(2008) Stefan Grimme   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION