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Electronic excitation of benzene by low energy electron impact and the role of higher lying Rydberg states

 Alan Guilherme Falkowski , Romarly F. da Costa , Fábris Kossoski , Michael Brunger , Lima A.P. Marco
The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2021, 75 (12), pp.310. ⟨10.1140/epjd/s10053-021-00326-x⟩
Article dans une revue hal-03522444v1
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Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

 Mario Barbatti , Mattia Bondanza , Rachel Crespo-Otero , Baptiste Demoulin , Pavlo O Dral , et al.
Journal of Chemical Theory and Computation, 2022, 18 (11), pp.6851-6865. ⟨10.1021/acs.jctc.2c00804⟩
Article dans une revue hal-03797941v1
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State-Specific Coupled-Cluster Methods for Excited States

 Yann Damour , Anthony Scemama , Denis Jacquemin , Fábris Kossoski , Pierre-Francois Loos
2024
Pré-publication, Document de travail hal-04387158v1
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State-Specific Configuration Interaction for Excited States

 Fábris Kossoski , Pierre-François Loos
Journal of Chemical Theory and Computation, 2023, 19 (8), pp.2258-2269. ⟨10.1021/acs.jctc.3c00057⟩
Article dans une revue hal-03843259v1
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Reference Vertical Excitation Energies for Transition Metal Compounds

 Denis Jacquemin , Fábris Kossoski , Franck Gam , Martial Boggio-Pasqua , Pierre-François Loos
Journal of Chemical Theory and Computation, 2023, 19 (23), pp.8782-8800. ⟨10.1021/acs.jctc.3c01080⟩
Article dans une revue hal-04224542v1
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Electronic excitation of ethanol by low-energy electron impact

 Alan Guilherme Falkowski , Marco Lima , Fábris Kossoski
Journal of Chemical Physics, 2020, 152 (24), pp.244302. ⟨10.1063/5.0008428⟩
Article dans une revue hal-03518899v1
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Cross sections for elastic electron scattering by benzene at low and intermediate energies

 Alexi de A. Cadena , Alan Falkowski , Ronald Pocoroba , Regan Jones , Mahak Mathur , et al.
Physical Review A, 2022, 106 (6), pp.062825. ⟨10.1103/PhysRevA.106.062825⟩
Article dans une revue hal-03923809v1
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Nonadiabatic dynamics in multidimensional complex potential energy surfaces †

 Fábris Kossoski , Mario Barbatti
Chemical Science, 2020, ⟨10.1039/d0sc04197a⟩
Article dans une revue hal-02931944v1

Excited States of Bromopyrimidines Probed by VUV Photoabsorption Spectroscopy and Theoretical Calculations

 Mónica Mendes , Fábris Kossoski , Ana I. Lozano , João Pereira-Da-Silva , Rodrigo Rodrigues , et al.
International Journal of Molecular Sciences, 2021, 22 (12), pp.6460. ⟨10.3390/ijms22126460⟩
Article dans une revue hal-03281165v1
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Variational coupled cluster for ground and excited states

 Antoine Marie , Fábris Kossoski , Pierre-Francois Loos
Journal of Chemical Physics, 2021, 155 (10), pp.104105. ⟨10.1063/5.0060698⟩
Article dans une revue hal-03266632v1

Electron driven reactions in sulphur containing analogues of uracil: the case of 2-thiouracil

 J. Kopyra , H. Abdoul-Carime , F. Kossoski , M. T. Do N. Varella
Physical Chemistry Chemical Physics, 2014, 16 (45), pp.25054-25061. ⟨10.1039/c4cp03544e⟩
Article dans une revue in2p3-01342577v1
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Accurate full configuration interaction correlation energy estimates for five- and six-membered rings

 Yann Damour , Mickaël Véril , Fábris Kossoski , Michel Caffarel , Denis Jacquemin , et al.
Journal of Chemical Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩
Article dans une revue hal-03315299v1
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Ground-and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality

 Yann Damour , Raúl Quintero-Monsebaiz , Michel Caffarel , Denis Jacquemin , Fábris Kossoski , et al.
Journal of Chemical Theory and Computation, 2023, 19 (1), pp.221-234. ⟨10.1021/acs.jctc.2c01111⟩
Article dans une revue hal-03844802v1

How does methylation suppress the electron-induced decomposition of 1-methyl-nitroimidazoles?

 F. Kossoski , M. T. Do N. Varella
Journal of Chemical Physics, 2017, 147 (16), pp.164310. ⟨10.1063/1.5005604⟩
Article dans une revue hal-01774246v1
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The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry

 Hans Lischka , Ron Shepard , Thomas Müller , Peter G. Szalay , Russell M Pitzer , et al.
Journal of Chemical Physics, 2020, 152 (13), pp.134110. ⟨10.1063/1.5144267⟩
Article dans une revue hal-02612344v1
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Nuclear Ensemble Approach with Importance Sampling

 Fábris Kossoski , Mario Barbatti
Journal of Chemical Theory and Computation, 2018, 14 (6), pp.3173-3183
Article dans une revue hal-01965459v1
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Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree

 Fábris Kossoski , Yann Damour , Pierre-Francois Loos
Journal of Physical Chemistry Letters, 2022, 13 (19), pp.4342-4349. ⟨10.1021/acs.jpclett.2c00730⟩
Article dans une revue hal-03607673v1
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Go Green: Selected Configuration Interaction as a More Sustainable Alternative for High Accuracy

 Pierre-Francois Loos , Yann Damour , Abdallah Ammar , Michel Caffarel , Fábris Kossoski , et al.
2024
Pré-publication, Document de travail hal-04470263v1
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Seniority and Hierarchy Configuration Interaction for Radicals and Excited States

 Fábris Kossoski , Pierre-François Loos
Journal of Chemical Theory and Computation, 2023, 19 (23), pp.8654-8670. ⟨10.1021/acs.jctc.3c00946⟩
Article dans une revue hal-04189859v1
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Excited States From State Specific Orbital Optimized Pair Coupled Cluster

 Fábris Kossoski , Antoine Marie , Anthony Scemama , Michel Caffarel , Pierre-Francois Loos
Journal of Chemical Theory and Computation, 2021, 17 (8), pp.4756-4768. ⟨10.1021/acs.jctc.1c00348⟩
Article dans une revue hal-03193676v2

Electron Scattering from 1-Methyl-5-Nitroimidazole: Cross-Sections for Modeling Electron Transport through Potential Radiosensitizers

 Ana Lozano , Lidia Álvarez , Adrián García-Abenza , Carlos Guerra , Fábris Kossoski , et al.
International Journal of Molecular Sciences, 2023, 24 (15), pp.12182. ⟨10.3390/ijms241512182⟩
Article dans une revue hal-04202646v1
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On-the-fly dynamics simulations of transient anions

 F. Kossoski , M. T. Do N. Varella , M. Barbatti
Journal of Chemical Physics, 2019, 151 (22), pp.224104. ⟨10.1063/1.5130547⟩
Article dans une revue hal-02612332v1

Transient anion spectra of the potential radiosensitizers 5-cyanateuracil and 5-thiocyanateuracil

 L. M. Cornetta , F. Kossoski , M. T. Do N. Varella
Journal of Chemical Physics, 2017, 147 (21), pp.214310. ⟨10.1063/1.5007050⟩
Article dans une revue hal-01774188v1

Anion states of halocamphor molecules: insights into chirally sensitive dissociative electron attachment

 Julio C. Ruivo , Fábris Kossoski , Marcio T Do N. Varella
Physical Chemistry Chemical Physics, 2021, 23 (32), pp.17616-17624. ⟨10.1039/D1CP02316K⟩
Article dans une revue hal-03340304v1
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Electron impact electronic excitation of benzene: Theory and experiment

 Alan Falkowski , Romarly da Costa , Marco Lima , Alexi de A. Cadena , Ronald Pocoroba , et al.
Journal of Chemical Physics, 2023, 159 (19), ⟨10.1063/5.0173024⟩
Article dans une revue hal-04429491v1
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Reference Energies for Double Excitations: Improvement and Extension

 Fábris Kossoski , Martial Boggio-Pasqua , Pierre-François Loos , Denis Jacquemin
2024
Pré-publication, Document de travail hal-04526063v1
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