A stress tensor and QTAIM perspective on the substituent effects of biphenyl subjected to torsion

A QTAIM and stress tensor perspective of large-amplitude motions of the tetrasulfur tetranitride S4N4molecular graph

(2016) Yuning Xu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Enhanced brightness of 2,6-diphenylthiazolo[4,5-b]pyrazines by introducing double electron donating groups

(2016) Yoshihisa Suzuki et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

Oxidative coupling of anilines to azobenzenes using heterogeneous manganese oxide catalysts

(2016) Min Wang et al.   Catalysis Science & Technology

Molecular ruthenium water oxidation catalysts carrying non-innocent ligands: mechanistic insight through structure–activity relationships and quantum chemical calculations

(2016) Markus D. Kärkäs et al.   Catalysis Science & Technology

A theoretical study of substituted indeno[1,2-b]fluorene compounds and their possible applications in solar cells

(2015) Ivan Martinez et al.   CHEMICAL PHYSICS LETTERS

Biphenyl: A stress tensor and vector-based perspective explored within the quantum theory of atoms in molecules

(2015) Samantha Jenkins et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Tuning of the colour and chemical stability of model boranils: a strong effect of structural modifications

(2015) Grzegorz Wesela-Bauman et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

(2014) Chérif F. Matta   JOURNAL OF COMPUTATIONAL CHEMISTRY

The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective

(2014) Samantha Jenkins et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Employment of quantum chemical descriptors for Hammett constants: Revision Suggested for the acetoxy substituent

(2013) Tamara Papp et al.   CHEMICAL PHYSICS LETTERS

Effect of substituent and solvent on cation–π interactions in benzene and borazine: a computational study

(2013) Kusum K. Bania et al.   DALTON TRANSACTIONS

Structure–property relationships based on Hammett constants in cyclometalated iridium(iii) complexes: their application to the design of a fluorine-free FIrPic-like emitter

(2013) Julien Frey et al.   DALTON TRANSACTIONS

cis Influence in Models of Cobalt Corrins by DFT and TD-DFT Studies

(2012) Isabelle Navizet et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density

(2011) Alfredo Guevara-García et al.   JOURNAL OF CHEMICAL PHYSICS

An electron-preceding perspective on the deformation of materials

(2009) Paul W. Ayers et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Reactivities of Organic Molecules. Theoretical and Experimental Studies on the Aminolysis of Phenyl Acetates

(2008) Boris Galabov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study of the Decomposition Reactions in Substituted Nitrobenzenes

(2008) Guillaume Fayet et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Use of molecular electrostatic potential for quantitative assessment of inductive effect

(2008) Cherumuttathu H. Suresh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS