Electronic relaxation effects in condensed polyacenes: A high-resolution photoemission study, J Chem Phys, vol.129, issue.7, p.74702, 2008. ,
Anharmonicity of the core-excited state potential of an organic molecule from NEXAFS vibronic fine structure, Chemical Physics Letters, vol.392, issue.4-6, pp.297-302, 2004. ,
Electron-vibron coupling in high-resolution X-Ray absorption spectra of organic materials: NTCDA on Ag(111), Phys Rev Lett, vol.93, issue.14, p.146406, 2004. ,
Growth dynamics of pentacene thin films, Nature, vol.412, issue.6846, pp.517-537, 2001. ,
Pentacene ultrathin film formation on reduced and oxidized Si surfaces, Physical Review B, vol.67, issue.12, p.125406, 2003. ,
Fractal-compact island transition and self-limiting growth of pentacene on polymers, Surface Science, vol.537, issue.1-3, pp.241-246, 2003. ,
Interrelation between Substrate Roughness and Thin-Film Structure of Functionalized Acenes on Graphite, Crystal Growth & Design, vol.11, issue.11, pp.4996-5001, 2011. ,
Functional organic field-effect transistors, Adv Mater, vol.22, issue.40, pp.4427-4474, 2010. ,
A comparison of fine structures in high-resolution x-ray-absorption spectra of various condensed organic molecules, J Chem Phys, vol.123, issue.4, p.44509, 2005. ,
Isotope effects in high-resolution NEXAFS spectra of naphthalene, Chemical Physics Letters, vol.415, issue.1-3, pp.188-192, 2005. ,
Energy calibration and intensity normalization in high-resolution NEXAFS spectroscopy, Journal of Electron Spectroscopy and Related Phenomena, vol.129, issue.1, pp.1-8, 2003. ,
Characterization of orientational order in ?conjugated molecular thin films by NEXAFS, Journal of Electron Spectroscopy and Related Phenomena, vol.204, pp.102-115, 2015. ,
,
Growth of pentacene on Ag(111) surface: A NEXAFS study, Applied Surface Science, vol.254, issue.1, pp.103-107, 2007. ,
Nuclear Dynamical Correlation Effects in X-ray Spectroscopy from a Theoretical Time-Domain Perspective, J Phys Chem Lett, vol.2017, issue.5, pp.992-996 ,
A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy, J Chem Phys, vol.146, issue.22, p.224203, 2017. ,
Simulating X-ray Spectroscopies and Calculating CoreExcited States of Molecules, Chem Rev, vol.118, issue.15, pp.7208-7248, 2018. ,
Core excitations of naphthalene: vibrational structure versus chemical shifts, J Chem Phys, vol.121, issue.12, pp.5733-5742, 2004. ,
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2phenylfuran, Theor Chem Acc, vol.131, issue.6, pp.1237-1251, 2012. ,
The UV absorption of nucleobases: semiclassical ab initio spectra simulations, Phys Chem Chem Phys, issue.19, pp.4959-67, 2010. ,
Linear-Response and RealTime Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge XRay Absorption, J Chem Theory Comput, vol.2012, issue.9, pp.3284-92 ,
Near-edge core photoabsorption in polyacenes: model molecules for graphite, Chem Phys, vol.196, issue.1-2, pp.47-58, 1995. ,
Core-shell photoabsorption and photoelectron spectra of gasphase pentacene: experiment and theory, J Chem Phys, vol.122, issue.12, p.124305, 2005. ,
Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthalene, J Brazil Chem Soc, vol.16, issue.1, pp.31-36, 2005. ,
Inner-Shell Excitation Spectroscopy of Fused-Ring Aromatic Molecules by Electron Energy Loss and X-ray Raman Techniques, The Journal of Physical Chemistry A, vol.107, issue.41, pp.8512-8520, 2003. ,
Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces, J Chem Phys, vol.129, issue.6, p.64705, 2008. ,
Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene, J Chem Phys, vol.145, issue.23, p.234307, 2016. ,
Analysis of the near-edge X-ray-absorption finestructure of anthracene: a combined theoretical and experimental study, J Chem Phys, vol.140, issue.1, p.14302, 2014. ,
Azimuthal Dichroism in NearEdge X-ray Absorption Fine Structure Spectra of Planar Molecules, J Phys Chem C, issue.13, pp.6632-6638, 2013. ,
Time-Dependent Density-Functional Description of the (1)La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?, J Chem Theory Comput, vol.7, issue.5, pp.1296-306, 2011. ,
Breaking the disulfide chemical bond using high energy photons: the dimethyl disulfide and methyl propyl disulfide molecules, vol.7, pp.36525-36532, 2017. ,
Transitions energies, optical oscillator strengths and partial potential energy surfaces of inner-shell states of water clusters, Chem Phys, vol.508, pp.26-33, 2018. ,
Systematic optimization of long-range corrected hybrid density functionals, J Chem Phys, vol.128, issue.8, p.84106, 2008. ,
Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments, Phys Chem Chem Phys, vol.13, issue.38, pp.16987-98, 2011. ,
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy, Phys Chem Chem Phys, vol.7, issue.18, pp.3297-305, 2005. ,
Minimally augmented Karlsruhe basis sets, Theor Chem Acc, vol.128, issue.3, pp.295-305, 2010. ,
,
,
a surface-hopping program for nonadiabatic molecular dynamics ,
, Wiley Interdisciplinary Reviews-Computational Molecular Science, vol.2014, issue.1, pp.26-33
New tools for the systematic analysis and visualization of electronic excitations. I. Formalism, J Chem Phys, vol.141, issue.2, p.24106, 2014. ,
New tools for the systematic analysis and visualization of electronic excitations. II. Applications, J Chem Phys, vol.141, issue.2, p.24107, 2014. ,
Breaking of ground-state symmetry in core-excited ethylene and benzene, Phys Rev Lett, vol.63, issue.19, pp.2044-2047, 1989. ,
The C 1s NEXAFS spectrum of benzene below threshold: Rydberg or valence character of the unoccupied sigma-type orbitals, Chemical Physics Letters, vol.393, issue.4-6, pp.361-366, 2004. ,
X-ray absorption spectra of poly-p-phenylenes and polyacenes: localization of ? orbitals, Physica Scripta, vol.41, issue.1, pp.189-192, 1990. ,
Inner shell excitation and ionization of the monohalobenzenes, Journal of Electron Spectroscopy and Related Phenomena, vol.13, issue.3, pp.345-360, 1978. ,
Antibonding ?* valence MOs in the inner-shell and outer-shell spectra of the fluorobenzenes, The Journal of Physical Chemistry, vol.91, issue.3, pp.531-540, 1987. ,
Fluorination Effects on the InnerShell Spectra of Unsaturated Molecules, Journal of Electron Spectroscopy and Related Phenomena, vol.47, pp.53-92, 1988. ,
Time-dependent density functional theory study of the Xray absorption spectroscopy of acetylene, ethylene, and benzene on Si(100), J Phys Chem C, issue.8, pp.3333-3340, 2007. ,
Charge Transfer Dynamics and Molecular Orientation Probed by Core Electron Spectroscopies on thermal-annealed Polysilafluorene Derivative: Experimental and Theoretical Approaches, J Phys Chem C, issue.41, pp.23863-23873, 2014. ,
Additive Driven Increase in Donor-Acceptor Copolymer Coupling Studied by X-ray Resonant Photoemission, J Phys Chem C, vol.2017, issue.45, pp.25187-25194 ,
Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations, J Chem Theory Comput, vol.2012, issue.8, pp.2777-89 ,
Natural transition orbitals, The Journal of Chemical Physics, vol.118, issue.11, pp.4775-4777, 2003. ,
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals, Phys Chem Chem Phys, vol.11, issue.44, pp.10350-10358, 2009. ,
, Blow-up of the pre-edge region of the C K-NEXAFS of benzene, naphthalene, anthracene, tetracene, and pentacene from Figure 1.The grey lines mark the NEXAFS onset, vol.2