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

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

Interaction and Polarization Energy Relationships in σ-Hole and π-Hole Bonding

(2020) Jane S. Murray et al.   Crystals

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

Regium bonds formed by MX (M═Cu, Ag, Au; X═F, Cl, Br) with phosphine-oxide/phosphinous acid: comparisons between oxygen-shared and phosphine-shared complexes

(2019) Baishu Zheng et al.   MOLECULAR PHYSICS

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

Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling

(2019) Glib V. Baryshnikov et al.   Journal of Physical Chemistry Letters

A novel graphite-like stacking structure in a discrete molecule and its molecular recognition behavior

(2018) Shigehisa Akine et al.   NEW JOURNAL OF 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

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

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

Synthesis of a carbon nanobelt

(2017) Guillaume Povie et al.   SCIENCE

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Design and Synthesis of Carbon Nanotube Segments

(2016) Yasutomo Segawa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Intriguing properties of unusual silicon nanocrystals

(2015) Sergio Manzetti et al.   RSC Advances

The Nature of One-Dimensional Carbon: Polyynic versus Cumulenic

(2014) Christian Neiss et al.   CHEMPHYSCHEM

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

(2014) Tian Lu et al.   STRUCTURAL CHEMISTRY

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

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

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

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

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

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The electrostatic potential: an overview

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

Revealing Noncovalent Interactions

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

Comparison of two efficient approximate Hartee–Fock approaches

(2009) Simone Kossmann et al.   CHEMICAL PHYSICS LETTERS

Double Aromaticity and Ring Currents in All-Carbon Rings

(2009) Patrick W. Fowler et al.   CHEMISTRY-A EUROPEAN JOURNAL

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