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

Comment on “Theoretical investigation on bond and spectrum of cyclo[18]carbon (C18) with sp-hybridized”

(2021) Zeyu Liu et al.   JOURNAL OF MOLECULAR MODELING

Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All‐Carboatomic Rings, Cyclo[18]carbon and Its Analogues

(2021) Zeyu Liu et al.   Chemistry-An Asian Journal

Potential optical molecular switch: Lithium@cyclo[18]carbon complex transforming between two stable configurations

(2021) Zeyu Liu et al.   CARBON

Copper-Catalyzed Enantioselective C–H Arylation between 2-Arylindoles and Hypervalent Iodine Reagents

(2021) Hao Liang et al.   ORGANIC LETTERS

B(C6 F5 )3 /Chiral Phosphoric Acid Catalyzed Ketimine-Ene Reaction of 2-Aryl-3H -indol-3-ones and α-Methylstyrenes

(2020) Qing-Xia Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical study on noncovalent interaction of molecular tweezers by Zn(II) salphen-azo-crown ether triads receptor

(2020) Hui Li et al.   JOURNAL OF MOLECULAR MODELING

External Electric Field-Dependent Photoinduced Charge Transfer in a Donor–Acceptor System in Two-Photon Absorption

(2020) Xijiao Mu et al.   Journal of Physical Chemistry C

XCage: A Tricyclic Octacationic Receptor for Perylene Diimide with Picomolar Affinity in Water

(2020) Wenqi Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2020) Tian Lu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Theoretical investigation on rotaxanes containing a pyridyl-acyl hydrazone moiety: chemical Z → E and photochemical E → Z isomerizations

(2020) Zhongshuai Liang et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

Vibrational Spectra and Molecular Vibrational Behaviors of All‐Carboatomic Rings, cyclo[18]carbon and Its Analogues

(2020) Zeyu Liu et al.   Chemistry-An Asian Journal

Ultrastrong Regulation Effect of the Electric Field on the All‐Carboatomic Ring Cyclo[18]Carbon**

(2020) Tian Lu et al.   CHEMPHYSCHEM

Dodecaphenyltetracene

(2019) Yonglong Xiao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

Tunable Electronic and Optical Properties of Planar Hydrogenated AsSi Hybrid Nanosheet: a Potential Wide Water-Splitting Photocatalyst

(2019) Wenxue Zhang et al.   Journal of Physical Chemistry C

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

An sp-hybridized molecular carbon allotrope, cyclo[18]carbon

(2019) Katharina Kaiser et al.   SCIENCE

Physical adsorption of hydrogen molecules on single-walled carbon nanotubes and carbon-boron-nitrogen heteronanotubes: A comparative DFT study

(2019) I.K. Petrushenko et al.   VACUUM

Unveiling the Relationship between Energy Transfer and the Triplet Energy Level by Tuning Diarylethene within Europium(III) Complexes

(2019) Zhixiang Zhang et al.   INORGANIC CHEMISTRY

Atomic Decomposition Scheme of Noncovalent Interactions Applied to Host–Guest Assemblies

(2019) Miguel Ponce-Vargas et al.   Journal of Chemical Information and Modeling

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations

(2018) Corentin Lefebvre et al.   CHEMPHYSCHEM

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

(2017) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

The Halogen Bond

(2016) Gabriella Cavallo et al.   CHEMICAL REVIEWS

Covalency in resonance-assisted halogen bonds demonstrated with cooperativity in N-halo-guanine quartets

(2015) Lando P. Wolters et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

NCI analysis of the interaction cation⋯π in complexes with molecular bowls derived from fullerene

(2015) Iván González-Veloso et al.   Computational and Theoretical Chemistry

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

(2014) Robert M. Parrish 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 Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

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

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

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

ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD

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

In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities

(2011) Junji Yamane et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

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

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

(2010) Felipe A. Bulat et al.   JOURNAL OF MOLECULAR MODELING

Revealing Noncovalent Interactions

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

Triply interlocked covalent organic cages

(2010) Tom Hasell et al.   Nature Chemistry

Do Special Noncovalent π–π Stacking Interactions Really Exist?

(2008) Stefan Grimme   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS