Publications de Jérôme Florian Gonthier

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

Anne-Clémence Corminboeuf, Antonio Prlj, Jérôme Florian Gonthier, Ewa Maria Pastorczak

We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of May ...

American Institute of Physics2015

Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding

Anne-Clémence Corminboeuf, Jérôme Florian Gonthier

We develop a simple methodology for the computation of symmetry-adapted perturbation theory (SAPT) interaction energy contributions for intramolecular noncovalent interactions. In this approach, the local occupied orbitals of the total Hartree-Fock (HF) wa ...

American Institute of Physics2015

Study of the Redox Properties of Singlet and Triplet Tris(2,2 '-bipyridine)ruthenium(II) ([Ru(bpy)(3)](2+)) in Aqueous Solution by Full Quantum and Mixed Quantum/Classical Molecular Dynamics Simulations

Ursula Röthlisberger, Ivano Tavernelli, Polydefkis Diamantis, Jérôme Florian Gonthier

The oxidation of ground-state (singlet) and triplet Ru(bpy)(3) were studied by full quantum-mechanical (QM) and mixed quantum/classical (QM/MM) molecular dynamics simulations. Both approaches provide reliable results for the redox potentials of the t ...

2014

Exploration of zeroth-order Wavefunctions and Energies for Intramolecular Symmetry-Adapted Perturbation Theory

Anne-Clémence Corminboeuf, Jérôme Florian Gonthier

Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter-and intramolecular interactions is essential n ...

Amer Inst Physics2014

Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

Anne-Clémence Corminboeuf, Antonio Prlj, Jérôme Florian Gonthier, Eric Albert Georges Bremond, Hongguang Liu

We show that substituting quaterthiophene cores with strong H-bond aggregators, such as urea groups, provides an efficient way to adjust the mutual in-plane displacements of the semiconducting units and promote charge transfer. Our 2-D structure-property m ...

Amer Chemical Soc2014

Ligand-Controlled Regiodivergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands

Nicolai Cramer, Matthew Wodrich, Anne-Clémence Corminboeuf, Jérôme Florian Gonthier, Baihua Ye

Rh-III-catalyzed directed C-H functionalizations of arylhydroxamates have become a valuable synthetic tool. To date, the regioselectivity of the insertion of the unsaturated acceptor into the common cyclometalated intermediate was dependent solely on intri ...

Wiley-V C H Verlag Gmbh2014

Modern computational approaches for quantifying inter- and intramolecular interactions

Jérôme Florian Gonthier

This thesis introduces modern computational approaches for quantifying and analyzing both intra- and intermolecular interactions. An original formalism to quantify intramolecular interactions ab initio is first introduced. Inspired from intermolecular Symm ...

EPFL2013

Quantification of "Fuzzy" Chemical Concepts: A Computational Perspective

Matthew Wodrich, Anne-Clémence Corminboeuf, Jérôme Florian Gonthier

Chemists recurrently utilize "fuzzy'' chemical concepts (e.g. atomic charges, the chemical bond, strain, aromaticity, branching, etc.), which lack unique quantitative assessments but, nonetheless, are frequently employed as tools for understanding the intr ...

Royal Society of Chemistry2012

Reply to “Comment on ‘Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme"

Matthew Wodrich, Anne-Clémence Corminboeuf, Jérôme Florian Gonthier

American Chemical Society2012

Four-electron oxygen reduction by Tetrathiafulvalene

Hubert Girault, Astrid Johana Olaya Avendano, Anne-Clémence Corminboeuf, Péter Kalman Péchy, Jérôme Florian Gonthier, Peiyu Ge

The four-electron reduction of oxygen by tetrathiafulvalene (TTF) in acidified 1,2-dichloroethane and at the acidified water/1,2-dichloroethane interface has been observed. Spectroscopy and ion transfer voltammetry results suggest that the reaction proceed ...

2011