A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes

Towards the first theoretical scale of the trans effect in octahedral complexes

(2016) Frédéric Guégan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

(2016) Peter Maxwell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intramolecular halogen bonding: an interacting quantum atoms study

(2016) Meziane Yahia-Ouahmed et al.   THEORETICAL CHEMISTRY ACCOUNTS

Quantifying electro/nucleophilicity by partitioning the dual descriptor

(2015) Vincent Tognetti et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Atomic decomposition of Kohn–Sham molecular energies: the kinetic energy component

(2015) Leonid Patrikeev et al.   MOLECULAR PHYSICS

Synthesis of SF5-substituted isoxazolidines using 1,3-dipolar cycloaddition reactions of nitrones with pentafluorosulfanyl acrylic esters and amides

(2015) Ewelina Falkowska et al.   TETRAHEDRON

Halogen–halogen interactions in perhalogenated ethanes: An interacting quantum atoms study

(2015) Meziane Yahia-Ouahmed et al.   Computational and Theoretical Chemistry

First efficient synthesis of SF5-substituted pyrrolidines using 1,3-dipolar cycloaddition of azomethine ylides with pentafluorosulfanyl-substituted acrylic esters and amides

(2015) Ewelina Falkowska et al.   RSC Advances

A theoretical study on diastereoselective oxidative dearomatization by iodoxybenzoic acid

(2014) Vincent Tognetti et al.   JOURNAL OF MOLECULAR MODELING

Metal-Free Decarboxylative Hetero-Diels–Alder Synthesis of 3-Hydroxypyridines: A Rapid Access to N-Fused Bicyclic Hydroxypiperidine Scaffolds

(2014) Laurie-Anne Jouanno et al.   JOURNAL OF ORGANIC CHEMISTRY

Comment on “Analysis of CF···FC Interactions on Cyclohexane and Naphthalene Frameworks”

(2014) Vincent Tognetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue

(2014) Vincent Tognetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the physical role of exchange in the formation of an intramolecular bond path between two electronegative atoms

(2013) Vincent Tognetti et al.   JOURNAL OF CHEMICAL PHYSICS

On the Physical Nature of Halogen Bonds: A QTAIM Study

(2013) Olga A. Syzgantseva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermally Controlled Decarboxylative [4 + 2] Cycloaddition between Alkoxyoxazoles and Acrylic Acid: Expedient Access to 3-Hydroxypyridines

(2013) Laurie-Anne Jouanno et al.   ORGANIC LETTERS

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails

(2013) Vincent Tognetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron density based interaction energy estimation of the special pair in the photosynthetic reaction center

(2012) Hideki Yamasaki et al.   CHEMICAL PHYSICS LETTERS

Condensed descriptors for reactivity: A methodological study

(2012) François Zielinski et al.   CHEMICAL PHYSICS LETTERS

Combined Chemical, Biological and Theoretical DFT-QTAIM Study of Potent Glycosidase Inhibitors Based on Quaternary Indolizinium Salts

(2012) Peter Šafář et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

QTAIM Characteristics of Halogen Bond and Related Interactions

(2012) Sławomir J. Grabowski   JOURNAL OF PHYSICAL CHEMISTRY A

Reactions of a tungsten alkylidyne complex with mono-dentate phosphines: Thermodynamic and theoretical studies

(2012) Ping Chen et al.   POLYHEDRON

Dynamics, transition states, and timing of bond formation in Diels-Alder reactions

(2012) K. Black et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electron Density Characteristics in Bond Critical Point (QTAIM) versus Interaction Energy Components (SAPT): The Case of Charge-Assisted Hydrogen Bonding

(2011) Barbara Bankiewicz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Studies in the Synthesis and Reactivity of New Chiral 1-[(Trialkylsilyl)-methyl]propenamides

(2011) Samir BouzBouz   SYNLETT

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective

(2010) Davide Tiana et al.   Journal of Chemical Theory and Computation

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

(2008) Julian Tirado-Rives et al.   Journal of Chemical Theory and Computation