The novel link between planar möbius aromatic and third order nonlinear optical properties of metal–bridged polycyclic complexes

A structure–property interplay between the width and height of cages and the static third order nonlinear optical responses for fullerenes: applying gamma density analysis

(2017) Li Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Duality of Orbital-Symmetry-Allowed Transition States for Thermal Sigmatropic Hydrogen Shifts in Transition Metal Compounds

(2016) Michael Mauksch et al.   CHEMISTRY-A EUROPEAN JOURNAL

Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies

(2016) Toni M. Maier et al.   JOURNAL OF CHEMICAL PHYSICS

Second-Order Nonlinear Optical Responses and Concave–Convex Interactions of Size-Selective Fullerenes/Corannulene Recognition Pairs: The Effect of Fullerene Size

(2016) Li Wang et al.   Journal of Physical Chemistry C

Unification of ground-state aromaticity criteria – structure, electron delocalization, and energy – in light of the quantum chemical topology

(2016) Zahra Badri et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stabilizing Two Classical Antiaromatic Frameworks: Demonstration of Photoacoustic Imaging and the Photothermal Effect in Metalla-aromatics

(2015) Congqing Zhu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

σ-Aromaticity in an Unsaturated Ring: Osmapentalene Derivatives Containing a Metallacyclopropene Unit

(2015) Congqing Zhu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Is NICS a reliable aromaticity index for transition metal clusters?

(2015) Cina Foroutan-Nejad   THEORETICAL CHEMISTRY ACCOUNTS

Third order NLO properties of corannulene and its Li-doped dimers: effect of concave–convex and convex–convex structures

(2015) Li Wang et al.   RSC Advances

A Metal-Bridged Tricyclic Aromatic System: Synthesis of Osmium Polycyclic Aromatic Complexes

(2014) Congqing Zhu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Toward a Consistent Interpretation of the QTAIM: Tortuous Link between Chemical Bonds, Interactions, and Bond/Line Paths

(2014) Cina Foroutan-Nejad et al.   CHEMISTRY-A EUROPEAN JOURNAL

All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters

(2013) Zahra Badri et al.   Journal of Chemical Theory and Computation

Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities

(2013) Ireneusz W. Bulik et al.   JOURNAL OF COMPUTATIONAL 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

Beryllium-Cyclobutadiene Multidecker Inverse Sandwiches: Electronic Structure and Second-Hyperpolarizability

(2013) Kaushik Hatua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stabilization of anti-aromatic and strained five-membered rings with a transition metal

(2013) Congqing Zhu et al.   Nature Chemistry

Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch

(2012) Miquel Torrent-Sucarrat et al.   JOURNAL OF CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

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

The Laplacian of Electron Density versus NICSzzScan: Measuring Magnetic Aromaticity among Molecules with Different Atom Types

(2011) Cina Foroutan-Nejad et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involvingo-Semiquinonato Type Ligands

(2011) Hitoshi Fukui et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The critical re-evaluation of the aromatic/antiaromatic nature of Ti3(CO)3: a missed opportunity?

(2011) Cina Foroutan-Nejad et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Formation of a 1-Zircona-2,5-disilacyclopent-3-yne: Coordination of 1,4-Disilabutatriene to Zirconocene?

(2010) Martin Lamač et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Demonstration of “Möbius” Aromaticity in Planar Metallacycles

(2010) Michael Mauksch et al.   CHEMISTRY-A EUROPEAN JOURNAL

Lithium Bonding Interaction Hyperpolarizabilities of Various Li-Bond Dimers

(2010) Jing Tong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Shannon entropy as a new measure of aromaticity, Shannon aromaticity

(2010) Siamak Noorizadeh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Selective Synthesis of Osmanaphthalene and Osmanaphthalyne by Intramolecular CH Activation

(2009) Bin Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Five-membered metallacycloalkynes formed from group 4 metals and [n]cumulene (n=3,5) ligands

(2009) Noriyuki Suzuki et al.   COORDINATION CHEMISTRY REVIEWS

On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional

(2009) Peter A. Limacher et al.   JOURNAL OF CHEMICAL PHYSICS

Transformation of a 1‐Zirconacyclopent‐3‐yne, a Five‐Membered Cycloalkyne, into a 1‐Zirconacyclopent‐3‐ene and Formal “1‐Zirconacyclopenta‐2,3‐dienes”

(2008) Noriyuki Suzuki et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A TD-DFT investigation of two-photon absorption of fluorene derivatives

(2008) S. Zein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS