Reference Energies for Double Excitations: Improvement and Extension

Authors: Kossoski, Fábris, Boggio-Pasqua, Martial, Loos, Pierre-François, Jacquemin, Denis

Source: J. Chem. Theory Comput. 2024, 20, 5655-5678

Subject Terms: Physics - Chemical Physics, Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons, Nuclear Theory

Access URL: http://arxiv.org/abs/2403.19597

Reference Vertical Excitation Energies for Transition Metal Compounds

Authors: Jacquemin, Denis, Kossoski, Fábris, Gam, Franck, Boggio-Pasqua, Martial, Loos, Pierre-François

Source: J. Chem. Theory Comput. 19, 8782 (2023)

Subject Terms: Physics - Chemical Physics, Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons

Access URL: http://arxiv.org/abs/2309.17311

Benchmarking CASPT3 Vertical Excitation Energies

Authors: Boggio-Pasqua, Martial, Jacquemin, Denis, Loos, Pierre-François

Source: J. Chem. Phys. 157, 014103 (2022)

Subject Terms: Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons, Nuclear Theory

Access URL: http://arxiv.org/abs/2204.06480

Reference Energies for Cyclobutadiene: Automerization and Excited States

Authors: Monino, Enzo, Boggio-Pasqua, Martial, Scemama, Anthony, Jacquemin, Denis, Loos, Pierre-François

Source: J. Phys. Chem. A 126, 4664 (2022)

Subject Terms: Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2204.05098

Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies

Authors: Sarkar, Rudraditya, Loos, Pierre-François, Boggio-Pasqua, Martial, Jacquemin, Denis

Source: J. Chem. Theory Comput. 2022, 18, 2418-2436

Subject Terms: Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2111.15386

QUESTDB: a database of highly-accurate excitation energies for the electronic structure community

Authors: Véril, Mickaël, Scemama, Anthony, Caffarel, Michel, Lipparini, Filippo, Boggio-Pasqua, Martial, Jacquemin, Denis, Loos, Pierre-François

Source: WIREs Comput Mol Sci. 2021;e1517

Subject Terms: Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2011.14675

Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments

Authors: Sarkar, Rudraditya, Boggio-Pasqua, Martial, Loos, Pierre-François, Jacquemin, Denis

Source: J. Chem. Theory Comput. 17, 1106 (2021)

Subject Terms: Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2011.13233

Dihydropyrene/Cyclophanediene Photoswitching Mechanism Revisited with Spin-Flip Time-Dependent Density Functional Theory: Nature of the Photoisomerization Funnel at Stake!

Authors: Lognon, Elise, Sarkar, Rudraditya, Heitz, Marie-Catherine, Boggio-Pasqua, Martial

Source: Journal of physical chemistry.A.Molecules, spectroscopy, kinetics, environment, & general theory. 127(13):2921-2935

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632395988&indx=1&recIds=ETOCRN632395988

A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals

Authors: Loos, Pierre-François, Scemama, Anthony, Boggio-Pasqua, Martial, Jacquemin, Denis

Source: J. Chem. Theory Comput. 16, 3720 (2020)

Subject Terms: Physics - Chemical Physics, Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2003.04183

A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules

Authors: Loos, Pierre-François, Lipparini, Filippo, Boggio-Pasqua, Martial, Scemama, Anthony, Jacquemin, Denis

Source: J. Chem. Theory Comput. 2020, 16, 1711-1741

Subject Terms: Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/1912.04173

ESIPT-active cinnamoyl pyrones are bright solid-state emitters: Revisited theoretical approach and experimental study

Authors: Bremond, Emma, Boggio-Pasqua, Martial, Leygue, Nadine, Fodili, Mokhtar, Hoffmann, Pascal, Saffon-Merceron, Nathalie, Métivier, Rémi, Fery-Forgues, Suzanne

Source: In Dyes and Pigments March 2023 211

Reference Energies for Double Excitations

Authors: Loos, Pierre-François, Boggio-Pasqua, Martial, Scemama, Anthony, Caffarel, Michel, Jacquemin, Denis

Source: J. Chem. Theory Comput. 15, 1939 (2019)

Subject Terms: Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons, Physics - Computational Physics

Access URL: http://arxiv.org/abs/1811.12861

Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies

Authors: Sarkar, Rudraditya, Loos, Pierre-François, Boggio-Pasqua, Martial, Jacquemin, Denis

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 18(4):2418-2436

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632741571&indx=1&recIds=ETOCRN632741571

Fluorescence Modulation through the Inverted Energy Gap Law in Triply N−B←N‐Containing Windmill‐Shaped Triazines.

Authors: Feng, Yi¹, Wang, Liangxuan^2,3, Gao, Hongcheng¹, Zhou, Jiadong¹, Stolte, Matthias⁴, Qiu, Honglin¹, Liu, Linlin¹, Adebayo, Victor⁵, Boggio‐Pasqua, Martial⁵, martial.boggio@irsamc.ups-tlse.fr, Würthner, Frank⁴, Gierschner, Johannes², johannes.gierschner@imdea.org, Xie, Zengqi¹, msxiez@scut.edu.cn

Source: Angewandte Chemie International Edition; 1/21/2025, Vol. 64 Issue 4, p1-8, 8p

Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

Authors: Atkins, Andrew J., Talotta, Francesco, Freitag, Leon, Boggio-Pasqua, Martial, González, Leticia

Source: J. Chem. Theory Comput. 13 (2017) 4123-4145

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1709.08052

Relaxation Dynamics in Photoexcited Chiral Molecules Studied by Time-Resolved Photoelectron Circular Dichroism: Toward Chiral Femtochemistry

Authors: Comby, Antoine, Beaulieu, Samuel, Boggio-Pasqua, Martial, Descamps, Dominique, Légaré, Francois, Nahon, Laurent, Petit, Stéphane, Pons, Bernard, Fabre, Baptiste, Mairesse, Yann, Blanchet, Valérie

Source: Journal of Physical Chemistry Letters, American Chemical Society, 2016, 7 (21), pp.4514 - 4519

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1611.06226

The role of the synthetic chromophore of GFP in generating polymorphism-dependent on/off photoluminescence

Authors: Carayon, Chantal, André-Barrès, Christiane, Leygue, Nadine, Saffon-Merceron, Nathalie, Boggio-Pasqua, Martial, Fery-Forgues, Suzanne

Source: In Dyes and Pigments March 2021 187

Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments

Authors: Sarkar, Rudraditya, Boggio-Pasqua, Martial, Loos, Pierre-François, Jacquemin, Denis

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 17(2):1117-1132

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632734410&indx=1&recIds=ETOCRN632734410

Synthesis of a Negative Photochrome with High Switching Quantum Yields and Capable of Singlet‐Oxygen Production and Storage

Authors: Ziani, Zakaria, Loiseau, Frédérique, Lognon, Elise, Boggio‐Pasqua, Martial, Philouze, Christian, Cobo, Saioa, Royal, Guy

Source: Chemistry. 27(67):16642-16653

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100135765398.0x000001&indx=1&recIds=ETOCvdc_100135765398.0x000001

Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

Authors: Loos, Pierre-François, Scemama, Anthony, Boggio-Pasqua, Martial, Jacquemin, Denis

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 16(6):3720-3736

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632727014&indx=1&recIds=ETOCRN632727014