Z-effect reversal in carboxylic acid associates

Stereoelectronic source of the anomalous stability of bis-peroxides

(2015) Gabriel dos Passos Gomes et al.   Chemical Science

A comprehensive classification and nomenclature of carboxyl–carboxyl(ate) supramolecular motifs and related catemers: implications for biomolecular systems

(2015) Luigi D'Ascenzo et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

mixtools: AnRPackage for Analyzing Finite Mixture Models

(2015) Tatiana Benaglia et al.   Journal of Statistical Software

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Crystal Engineering: From Molecule to Crystal

(2013) Gautam R. Desiraju   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The syn–anti equilibrium for the COOH group reinvestigated. Theoretical conformation analysis for acetic acid in the gas phase and in solution

(2013) Peter I. Nagy   Computational and Theoretical Chemistry

A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: Application to the Z effect in O=C-X-R and related units

(2012) David Ferro-Costas et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Moderating Strain without Sacrificing Reactivity: Design of Fast and Tunable Noncatalyzed Alkyne–Azide Cycloadditions via Stereoelectronically Controlled Transition State Stabilization

(2012) Brian Gold et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective Transition State Stabilization via Hyperconjugative and Conjugative Assistance: Stereoelectronic Concept for Copper-Free Click Chemistry

(2011) Brian Gold et al.   JOURNAL OF ORGANIC CHEMISTRY

The “Hockey Sticks” Effect Revisited: The Conformational and Electronic Properties of 3,7-Dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM Perspective

(2011) I. S. Bushmarinov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Development and boundaries in the field of supramolecular synthons

(2010) Klaus Merz et al.   CRYSTENGCOMM

Quantum-assisted biomolecular modelling

(2010) S. A. Harris et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Stereoelectronic Effects in N−C−S and N−N−C Systems: Experimental andab InitioAIM Study

(2008) Ivan S. Bushmarinov et al.   JOURNAL OF PHYSICAL CHEMISTRY A