Denis Jacquemin

Research interests

Publications

• A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

  Journal of Chemical Theory and Computation · 2020 · 10.1021/acs.jctc.9b01216

• A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

  Journal of Chemical Theory and Computation · 2018 · 10.1021/acs.jctc.8b00406

• The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges

  Chemical Society Reviews · 2017 · 10.1039/c7cs00049a

• Going beyond the vertical approximation with time‐dependent density functional theory

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2016 · 10.1002/wcms.1260

• 0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/ GW formalisms for 80 Real-Life Compounds

  Journal of Chemical Theory and Computation · 2015 · 10.1021/acs.jctc.5b00619

• Multiphotochromic molecular systems

  Chemical Society Reviews · 2015 · 10.1039/c5cs00137d

• Taking Up the Cyanine Challenge with Quantum Tools

  Accounts of Chemical Research · 2015 · 10.1021/ar500447q

• Dye chemistry with time-dependent density functional theory

  Physical Chemistry Chemical Physics · 2014 · 10.1039/c3cp55336a

• TD-DFT benchmarks: A review

  International Journal of Quantum Chemistry · 2013 · https://doi.org/10.1002/qua.24438

• Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT

  Journal of Chemical Theory and Computation · 2013 · 10.1021/ct4000795

• TD-DFT Assessment of Functionals for Optical 0–0 Transitions in Solvated Dyes

  Journal of Chemical Theory and Computation · 2012 · 10.1021/ct300326f

• What is the “best” atomic charge model to describe through-space charge-transfer excitations?

  Physical Chemistry Chemical Physics · 2012 · 10.1039/c2cp40261k

• Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory

  The Journal of Physical Chemistry C · 2012 · 10.1021/jp3030667

• The calculations of excited-state properties with Time-Dependent Density Functional Theory

  Chemical Society Reviews · 2012 · https://doi.org/10.1039/c2cs35394f

• Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

  Physical Chemistry Chemical Physics · 2011 · 10.1039/c1cp22144b

• Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions

  Journal of Chemical Theory and Computation · 2010 · 10.1021/ct100005d

• On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

  Journal of Chemical Theory and Computation · 2010 · 10.1021/ct100119e

• Time-dependent density-functional theory for molecules and molecular solids

  Journal of Molecular Structure THEOCHEM · 2009 · 10.1016/j.theochem.2009.08.013

• Enhanced Efficiency of Organic Dye-Sensitized Solar Cells: Triphenylamine Derivatives

  The Journal of Physical Chemistry C · 2009 · 10.1021/jp904946a

• Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

  Journal of Chemical Theory and Computation · 2009 · https://doi.org/10.1021/ct900298e

• Accurate Simulation of Optical Properties in Dyes

  Accounts of Chemical Research · 2008 · 10.1021/ar800163d

• TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids

  Journal of Chemical Theory and Computation · 2007 · https://doi.org/10.1021/ct700187z

• Assessment of the efficiency of long-range corrected functionals for some properties of large compounds

  The Journal of Chemical Physics · 2007 · 10.1063/1.2715573

• Thioindigo Dyes: Highly Accurate Visible Spectra with TD-DFT

  Journal of the American Chemical Society · 2006 · 10.1021/ja056676h

• 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

Current projects

No projects listed.