Dissociative electron attachment to HCN and HNC, Phys. Rev. A, p.32709, 2009. ,
Electron interactions with plasma processing gases: present status and future needs, Appl. Surf. Sci, vol.192, pp.309-326, 2002. ,
Pretreatment of lignocellulosic wastes to improve ethanol and biogas production: a review, Int. J. Mol. Sci, vol.9, pp.1621-51, 2008. ,
Low-energy electron-induced reactions in condensed matter, Surf. Sci. Rep, vol.65, pp.1-44, 2010. ,
The role of low-energy electrons in focused electron beam induced deposition: four case studies of representative precursors, Beilstein J. Nanotechnol, vol.6, pp.1904-1926, 2015. ,
Degradation of gas phase decabromodiphenyl ether by resonant interaction with low-energy electrons, Phys. Chem. Chem. Phys, p.9293, 2011. ,
Dehalogenation of persistent halogenated organic compounds: A review of computational studies and quantitative structure-property relationships, Chemosphere, vol.131, pp.17-33, 2015. ,
Electron scattering from molecules and molecular aggregates of biological relevance, J. Phys. B: At. Mol. Opt. Phys, p.182001, 2017. ,
Resonant formation of DNA strand breaks by low-energy (3 to 20 eV) electrons, Science, vol.287, pp.1658-60, 2000. ,
Dissociative electron attachment to gas-phase 5-bromouracil, J. Chem. Phys, vol.113, p.2517, 2000. ,
Reactions in Nitroimidazole Triggered by Low-Energy (0-2 eV) Electrons: Methylation at N1-H Completely Blocks Reactivity, Angew. Chem. Int. Ed. Engl, vol.53, pp.12240-12243, 2014. ,
URL : https://hal.archives-ouvertes.fr/in2p3-02087330
Lowenergy electron interaction with retusin extracted from Maackia amurensis: towards a molecular mechanism of the biological activity of flavonoids, Phys. Chem. Chem. Phys, vol.17, pp.16805-16812, 2015. ,
Dissociative electron attachment to resveratrol as a likely pathway for generation of the H 2 antioxidant species inside mitochondria, J. Phys. Chem. Lett, vol.6, pp.1104-1110, 2015. ,
Theory of resonance and threshold effects in electron-molecule collisions: The projection-operator approach, Phys. Rep, vol.208, pp.97-188, 1991. ,
Probing the nonlocal approximation to resonant collisions of electrons with diatomic molecules, Phys. Rev. A, p.12710, 2008. ,
Fabrikant, I. I. Nonlocal theory of dissociative electron attachment to H 2 and HF molecules, Phys. Rev. A, vol.57, pp.2596-2607, 1998. ,
Fabrikant, I. I. Dissociative electron attachment and vibrational excitation of CF 3 Cl: Effect of two vibrational modes revisited, Phys. Rev. A, vol.84, p.52717, 2011. ,
Dissociative electron attachment to the H 2 O molecule I. Complex-valued potential-energy surfaces for the 2 B 1 , 2 A 1 , and 2 B 2 metastable states of the water anion, Phys. Rev. A, p.12710, 2007. ,
Dissociative electron attachment to the H 2 O molecule. II. Nuclear dynamics on coupled electronic surfaces within the local complex potential model, Phys. Rev. A, p.12711, 2007. ,
URL : https://hal.archives-ouvertes.fr/hal-02021963
Dissociative electron attachment to carbon dioxide via the 2 ? u shape resonance, Phys. Rev. A, p.32703, 2013. ,
Fabrikant, I. I. Vibrational Feshbach resonances in dissociative electron attachment to uracil, Phys. Rev. A, p.12706, 2011. ,
Dissociative electron attachments to ethanol and acetaldehyde: A combined experimental and simulation study, J. Chem. Phys, p.64316, 2015. ,
Ab Initio Molecular Dynamics Simulation Study of Dissociative Electron Attachment to Dialanine Conformers, J. Phys. Chem. A, vol.119, pp.1838-1845, 2015. ,
Unimolecular decomposition pathways of negatively charged nitriles by ab initio molecular dynamics, Phys. Chem. Chem. Phys, vol.18, pp.31017-31026, 2016. ,
Core-excited and shape resonances of uracil, Phys. Chem. Chem. Phys, vol.18, pp.30536-30545, 2016. ,
Mechanisms of H and CO loss from the uracil nucleobase following low energy electron irradiation, Phys. Chem. Chem. Phys, vol.19, pp.17233-17241, 2017. ,
Electron attachment by haloalkenes and halobenzenes, J. Chem. Phys, vol.83, 1985. ,
Temporary anion states in the chloromethanes and in monochloroalkanes, J. Chem. Phys, p.484, 1991. ,
Low-energy elastic electron scattering form chloroethane, C 2 H 5 Cl, J. Phys. B: At. Mol. Opt. Phys, p.205202, 2015. ,
Thermal decomposition and the apparent dissociative attachment cross section of heated methyl-, ethyl-and t-butyl-chloride, Chem. Phys. Lett, vol.206, pp.483-487, 1993. ,
Dissociative attachment in selected monochloroalkanes, J. Chem. Phys, vol.101, p.2940, 1994. ,
Dissociative electron attachment in chloroalkanes and the correlation with vertical attachment energies, Chem. Phys. Lett, vol.282, pp.398-402, 1998. ,
Dissociative electron attachment in chlorofluoromethanes and the correlation with vertical attachment energies, Int. J. Mass Spectrom, vol.205, pp.149-161, 2001. ,
Total cross sections for dissociative electron attachment in dichloroalkanes and selected polychloroalkanes: The correlation with vertical attachment energies, J. Chem. Phys, vol.113, p.1455, 2000. ,
Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory, WIREs: Comput. Mol. Sci, vol.3, pp.296-316, 2013. ,
An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces, Theor. Chem. Acc, p.1526, 2014. ,
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics, Chem. Rev, vol.118, pp.7026-7068, 2018. ,
URL : https://hal.archives-ouvertes.fr/hal-01965458
The theory of electron scattering from polyatomic molecules, Phys. Rep, vol.143, pp.347-425, 1986. ,
Electron-molecule collision calculations using the R-matrix method, Phys. Rep, vol.491, pp.29-76, 2010. ,
Recent advances in the application of the Schwinger multichannel method with pseudopotentials to electron-molecule collisions, Eur. Phys. J. D, p.159, 2015. ,
Optical potential stabilisation method for predicting resonance levels, Chem. Phys. Lett, vol.121, pp.106-110, 1985. ,
Calculation of resonance energies and widths using the complex absorbing potential method, J. Phys. B: At. Mol. Opt. Phys, vol.26, pp.4503-4535, 1993. ,
Stabilization Method of Calculating Resonance Energies: Model Problem, Phys. Rev. A, vol.1, pp.1109-1120, 1970. ,
The stabilization theory of scattering, J. Chem. Phys, vol.101, pp.8792-8799, 1994. ,
On the N 1 -H and N 3 -H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study, J. Chem. Theory Comput, vol.8, pp.2769-2776, 2012. ,
Theoretical study of the electronic spectrum of p-benzoquinone, J. Chem. Phys, p.9536, 1999. ,
A one-step four-bond-breaking reaction catalyzed by an electron, Angew. Chem. Int. Ed. Engl, vol.51, pp.8003-8010, 2012. ,
Time-dependent wave-packet description of dissociative electron attachment, Phys. Rev. A, vol.47, pp.1031-1044, 1993. ,
A classical approach to dissociative electron attachment DA: application to temperature effects in the DA cross section of CF 3 Cl, Chem. Phys. Lett, vol.250, pp.515-522, 1996. ,
A classical approach to resonant low-energy electron scattering off molecules: application to the a 1 -shape resonance of CF 3 Cl, Chem. Phys, vol.214, pp.301-312, 1997. ,
Classical trajectory study of three-body direct photofragmentation of Cd(CH 3 ) 2 . Comparison of sampling methods, Chem. Phys, vol.75, pp.59-66, 1983. ,
A classical study of the effects of parent molecule vibrational excitation prior to triatomic direct photofragmentation. Wigner versus classical weighting of trajectory initial conditions, Chem. Phys. Lett, vol.105, pp.651-654, 1984. ,
Effects of different initial condition samplings on photodynamics and spectrum of pyrrole, Int. J. Quantum Chem, vol.116, pp.762-771, 2016. ,
URL : https://hal.archives-ouvertes.fr/hal-02288605
Local against non-local complex potential in resonant electron-molecule scattering, J. Phys. B: At. Mol. Phys, vol.14, pp.4665-4690, 1981. ,
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene ,
, Theor. Chem. Acc, vol.131, p.1237, 2012.
Theory of Dissociative Attachment, Phys. Rev, vol.150, pp.14-29, 1966. ,
A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory, Chem. Phys, vol.405, pp.189-196, 2012. ,
On the Behavior of Cross Sections Near Thresholds, Phys. Rev, vol.73, pp.1002-1009, 1948. ,
A method of univariate interpolation that has the accuracy of a third-degree polynomial, ACM Trans. Math. Softw, vol.17, pp.341-366, 1991. ,
Molecular dynamics with electronic transitions, J. Chem. Phys, p.1061, 1990. ,
Solution of the Schrödinger equation by a spectral method, J. Comput. Phys, vol.47, pp.412-433, 1982. ,
A fourier method solution for the time dependent Schrödinger equation as a tool in molecular dynamics, J. Comput. Phys, vol.52, pp.35-53, 1983. ,
On the quantum correction for thermodynamic equilibrium, Phys. Rev, vol.40, pp.749-759, 1932. ,
Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations, J. Chem. Phys, p.44313, 2010. ,
Nuclear Ensemble Approach with Importance Sampling, J. Chem. Theory Comput, vol.14, pp.3173-3183, 2018. ,
URL : https://hal.archives-ouvertes.fr/hal-01965459
a surface-hopping program for nonadiabatic molecular dynamics ,
, Wiley Interdiscip. Rev. Comput. Mol. Sci, vol.4, pp.26-33, 2014.
NEWTON -X: A package for Newtonian dynamics close to the crossing seam. Version 2, 2016. ,
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density, Phys. Chem. Chem. Phys, vol.3, pp.664-673, 2001. ,
Columbusa program system for advanced multireference theory calculations, Wiley Interdiscip. Rev. Comput. Mol. Sci, vol.1, pp.191-199, 2011. ,
Multiconfiguration selfconsistent field and multireference configuration interaction methods and applications, Chem. Rev, vol.112, pp.108-81, 2012. ,
Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen, J. Chem. Phys, vol.90, pp.1007-1023, 1989. ,
The benzene radical anion: A computationally demanding prototype for aromatic anions, J. Chem. Phys, p.142, 2015. ,
Configuration interaction calculations on the nitrogen molecule, Int. J. Quantum Chem, vol.8, pp.61-72, 1974. ,
Theory of electronically inelastic scattering of electrons by molecules, Phys. Rev. A, vol.30, pp.1734-1740, 1984. ,
Multichannel Schwinger variational cross sections for electron-impact excitation of the b 3 ? + u state in H 2 ,
Transferability of local-density normconserving pseudopotentials to electron-molecule-collision calculations, Phys. Rev. A, vol.47, pp.1111-1118, 1993. ,
Low-energy electron collisions with glycine, J. Chem. Phys, vol.136, p.84307, 2012. ,
Shape resonance spectra of uracil, 5-fluorouracil, and 5-chlorouracil, J. Chem. Phys, p.24317, 2014. ,
Note on the generation of Gaussian bases for pseudopotential calculations, Int. J. Quantum Chem, vol.60, pp.821-824, 1996. ,
How to choose a one-electron basis set to reliably describe a dipole-bound anion, Int. J. Quantum Chem, vol.80, pp.1024-1038, 2000. ,
General Atomic and Molecular Electronic Structure System, J. Comput. Chem, vol.14, pp.1347-1363, 1993. ,
The construction of modified virtual orbitals (MVO's) which are suited for configuration interaction calculations, J. Chem. Phys, p.880, 1980. ,
Elastic electron scattering by ethylene, C 2 H 4, Phys. Rev. A, p.42721, 2005. ,
Low-energy electron scattering from the aza-derivatives of pyrrole, furan, and thiophene, J. Chem. Phys, p.234311, 2013. ,
Anion states and fragmentation of 2-chloroadenine upon low-energy electron collisions, Phys. Chem. Chem. Phys, vol.17, pp.28958-28965, 2015. ,
Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation, J. Chem. Theory Comput, vol.9, pp.2072-2082, 2013. ,
Temporary Anion States of Dichloroalkanes and Selected Polychloroalkanes, J. Phys. Chem. A, vol.104, pp.7359-7369, 2000. ,
Extending Quantum Chemistry of Bound States to Electronic Resonances, Annu. Rev. Phys. Chem, vol.68, pp.525-553, 2017. ,
Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions, J. Chem. Phys, p.24104, 2018. ,
Temperature effects of dissociative electron attachment to CF 3 Cl, Chem. Phys. Lett, vol.231, pp.460-466, 1994. ,
Dissociative attachment to excited SF 6 : selective IR excitation versus thermal activation, Chem. Phys. Lett, vol.391, pp.361-365, 2004. ,
Temperature dependence of electron attachment to CH 2 ClBr: Competition between Cl ? and Br ? formation, Chem. Phys. Lett, vol.375, pp.660-665, 2003. ,
An ab initio investigation for elastic and electronically inelastic electron scattering from para-benzoquinone, J. Chem. Phys, p.174308, 2018. ,