Benoı̂t Champagne

Research interests

Publications

• Oxazines: A New Class of Second-Order Nonlinear Optical Switches

  Journal of the American Chemical Society · 2016 · 10.1021/jacs.5b13243

• Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics

  The Journal of Physical Chemistry Letters · 2015 · 10.1021/acs.jpclett.5b00956

• Design and Characterization of Molecular Nonlinear Optical Switches

  Accounts of Chemical Research · 2013 · 10.1021/ar4000955

• Reference molecules for nonlinear optics: A joint experimental and theoretical investigation

  The Journal of Chemical Physics · 2012 · 10.1063/1.3675848

• Nonlinear Optical Molecular Switches as Selective Cation Sensors

  Journal of the American Chemical Society · 2012 · 10.1021/ja302395f

• Electron correlation effects on the first hyperpolarizability of push–pull π-conjugated systems

  The Journal of Chemical Physics · 2011 · 10.1063/1.3549814

• (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

  Theoretical Chemistry Accounts · 2011 · 10.1007/s00214-010-0871-y

• Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Polyaromatic Diphenalenyl Diradicaloids by an External Electric Field and Donor–Acceptor Substitution

  The Journal of Physical Chemistry Letters · 2011 · 10.1021/jz200383a

• Singlet Diradical Character from Experiment

  The Journal of Physical Chemistry Letters · 2010 · 10.1021/jz100155s

• Synthesis and Characterization of Teranthene: A Singlet Biradical Polycyclic Aromatic Hydrocarbon Having Kekulé Structures

  Journal of the American Chemical Society · 2010 · 10.1021/ja1049737

• Two‐Way Molecular Switches with Large Nonlinear Optical Contrast

  Chemistry - A European Journal · 2009 · 10.1002/chem.200801967

• Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers

  The Journal of Chemical Physics · 2008 · 10.1063/1.2885051

• In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches

  Physical Chemistry Chemical Physics · 2008 · 10.1039/b806561f

• Relationship between Third-Order Nonlinear Optical Properties and Magnetic Interactions in Open-Shell Systems: A New Paradigm for Nonlinear Optics

  Physical Review Letters · 2007 · 10.1103/physrevlett.99.033001

• Density-functional theory (hyper)polarizabilities of push-pull π-conjugated systems: Treatment of exact exchange and role of correlation

  The Journal of Chemical Physics · 2005 · 10.1063/1.1926275

• Second Hyperpolarizability (γ) of Singlet Diradical System: Dependence of γ on the Diradical Character

  The Journal of Physical Chemistry A · 2005 · https://doi.org/10.1021/jp046322x

• Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems

  The Journal of Chemical Physics · 2005 · 10.1063/1.1880992

• Acido- and Phototriggered NLO Properties Enhancement

  The Journal of Physical Chemistry B · 2005 · 10.1021/jp0442450

• Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains

  The Journal of Chemical Physics · 2002 · 10.1063/1.1446046

• Electric Field Simulation of Substituents in Donor−Acceptor Polyenes: A Comparison with Ab Initio Predictions for Dipole Moments, Polarizabilities, and Hyperpolarizabilities

  Journal of the American Chemical Society · 2000 · 10.1021/ja993226e

• Three-Wave Mixing in Chiral Liquids

  Physical Review Letters · 2000 · 10.1103/physrevlett.85.4253

• Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems

  The Journal of Physical Chemistry A · 2000 · https://doi.org/10.1021/jp993839d

• Electric Field Dependence of the Exchange-Correlation Potential in Molecular Chains

  Physical Review Letters · 1999 · 10.1103/physrevlett.83.694

• Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains

  The Journal of Chemical Physics · 1998 · 10.1063/1.477731

• Nonlinear optical properties of quasilinear conjugated oligomers, polymers and organic molecules

  International Reviews in Physical Chemistry · 1997 · 10.1080/014423597230181

Current projects

No projects listed.