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Predictable electronic tuning of FeII and RuII complexes via choice of azine: correlation of ligand pKa with Epa(MIII/II) of complex
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X-ray photoelectron spectroscopy as a useful tool to study surfaces and model systems for heterogeneous catalysts: A review and perspective
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Orbitals Permit the Interpretation of Core-Level Spectroscopies in Terms of Chemistry
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Theoretical calculation of total electron-impact ionization cross section of C6F12O
Yang Wang, Shuangshuang Tian, Xiaoxing Zhang, Wei Liu, Yufei Wang and Guozhi Zhang AIP Advances 10(3) (2020) https://doi.org/10.1063/1.5133830
Classical trajectory calculations for state-resolved Penning ionisation reactions of polycyclic aromatic hydrocarbon C10H8 in collision with He*(23S)
Davydov-type excitonic effects on the absorption spectra of parallel-stacked and herringbone aggregates of pentacene: Time-dependent density-functional theory and time-dependent density-functional tight binding
Ala Aldin M. H. M. Darghouth, Gabriela Calinao Correa, Sacha Juillard, et al. The Journal of Chemical Physics 149(13) (2018) https://doi.org/10.1063/1.5025624
Fundamental relationships between elementary functionals in quantum chemistry. An application for H2 and H2+
Dihedral‐Angle‐Controlled Crossover from Static Hole Delocalization to Dynamic Hopping in Biaryl Cation Radicals
Marat R. Talipov, Tushar S. Navale, Mohammad M. Hossain, Ruchi Shukla, Maxim V. Ivanov and Rajendra Rathore Angewandte Chemie International Edition 56(1) 266 (2017) https://doi.org/10.1002/anie.201609695
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Noèlia Pueyo Bellafont, Paul S. Bagus, Carmen Sousa and Francesc Illas The Journal of Chemical Physics 147(2) (2017) https://doi.org/10.1063/1.4991833
Dihedral‐Angle‐Controlled Crossover from Static Hole Delocalization to Dynamic Hopping in Biaryl Cation Radicals
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Two’s Company, Three’s a Crowd: Exciton Localization in Cofacially Arrayed Polyfluorenes
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Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies
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Symmetry Laws Improve Electronegativity Equalization by Orders of Magnitude and Call for a Paradigm Shift in Conceptual Density Functional Theory
Exploring Non-Condon Effects in a Covalent Tetracene Dimer: How Important Are Vibrations in Determining the Electronic Coupling for Singlet Fission?
Ethan C. Alguire, Joseph E. Subotnik and Niels H. Damrauer The Journal of Physical Chemistry A 119(2) 299 (2015) https://doi.org/10.1021/jp510777c
Validation of Koopmans' theorem for density functional theory binding energies
Noèlia Pueyo Bellafont, Francesc Illas and Paul S. Bagus Physical Chemistry Chemical Physics 17(6) 4015 (2015) https://doi.org/10.1039/C4CP05434B
White polymer light-emitting electrochemical cells using emission from exciplexes with long intermolecular distances formed between polyfluorene and π-conjugated amine molecules
Chemical Potential of Molecules Contrasted to Averaged Atomic Electronegativities: Alarming Differences and Their Theoretical Rationalization
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Tunable Electronic Coupling and Driving Force in Structurally Well-Defined Tetracene Dimers for Molecular Singlet Fission: A Computational Exploration Using Density Functional Theory
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Adsorption of polyfunctional 5‐fluorouracil and 2,4‐dithio‐5‐fluorouracil on Au(111) surface: Structure, energy, and electronic transmission
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Simulated ab initio molecular orbital calculations of large polynuclear aromatic hydrocarbons
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Temperature Dependence of Iron-Catalyzed Continued Single-Walled Carbon Nanotube Growth Rates: Density Functional Tight-Binding Molecular Dynamics Simulations
Yasuhito Ohta, Yoshiko Okamoto, Stephan Irle and Keiji Morokuma The Journal of Physical Chemistry C 113(1) 159 (2009) https://doi.org/10.1021/jp808493f
Simplified SCF calculations for sigma-bonded systems IV: Hydrogen bonding among second row atoms
Energy Spectra and Electric and Magnetic Properties of 1D Stacks of Conjugated π-Electron Systems with Defect Surface States. I. π Systems with Tamm Surface States
N. Tyutyulkov, N. Drebov, K. Müllen, A. Staykov and F. Dietz The Journal of Physical Chemistry C 112(16) 6232 (2008) https://doi.org/10.1021/jp7109884
Interaction of Acetone with Single Wall Carbon Nanotubes at Cryogenic Temperatures: A Combined Temperature Programmed Desorption and Theoretical Study
Tight-Binding Configuration Interaction (TBCI): A Noniterative Approach to Incorporating Electrostatics into Tight Binding
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Biodegradation of oxygenated and non-oxygenated imidazolium-based ionic liquids in soil
Importance of Polarization in Quantum Mechanics/Molecular Mechanics Descriptions of Electronic Excited States: NaI(H2O)n Photodissociation Dynamics as a Case Study
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Effect of Molecular Rotation on the Atomic Alignment Dependence in the Oriented Ar (3P2) + CF3H Reaction
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Deuterium Isotope Effect on the Atomic Alignment Dependence in the Reaction of Oriented Ar (3P2) with (CH3CN)2 and (CD3CN)2 Dimers
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Deuterium Isotope Effect on the Atomic Orbital Alignment Dependence in the Reaction of the Oriented Ar (3P2) with CH3CN (CD3CN)
Takashi Matsumura, Hiroshi Ohoyama, Daisuke Watanabe, Keisuke Yasuda and Toshio Kasai The Journal of Physical Chemistry A 111(16) 3069 (2007) https://doi.org/10.1021/jp068440l
Probing anisotropic interaction potentials of unsaturated hydrocarbons with He*(2S3) metastable atom: Attractive-site preference of σ-direction in C2H2 and π-direction in C2H4
Takuya Horio, Takuro Hatamoto, Satoshi Maeda, Naoki Kishimoto and Koichi Ohno The Journal of Chemical Physics 124(10) (2006) https://doi.org/10.1063/1.2178298
Reinvestigation of the method used to map the electronic structure of blue copper proteins by NMR relaxation
D. Flemming Hansen, Serge I. Gorelsky, Ritimukta Sarangi, Keith O. Hodgson, Britt Hedman, Hans E. M. Christensen, Edward I. Solomon and Jens J. Led JBIC Journal of Biological Inorganic Chemistry 11(3) 277 (2006) https://doi.org/10.1007/s00775-005-0070-9
Anomalous electron correlation due to near degeneracy effects: Low-lying ionic states of Ne and Ar
Giuseppe Del Re and Amedeo Capobianco International Journal of Quantum Chemistry 106(9) 2014 (2006) https://doi.org/10.1002/qua.20971
Penning ionization electron spectroscopy of C6H6 by collision with He*(2 3S) metastable atoms and classical trajectory calculations: Optimization of ab initio model potentials
Two-dimensional Penning ionization electron spectroscopic study on outer characteristics of molecules
Koichi Ohno, Masakazu Yamazaki, Satoshi Maeda and Naoki Kishimoto Journal of Electron Spectroscopy and Related Phenomena 142(3) 283 (2005) https://doi.org/10.1016/j.elspec.2004.09.006