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THE ELECTRONIC STRUCTURE AND PHYSICAL PROPERTIES OF THIONITROSO COMPOUNDS—A QUANTUM CHEMICAL STUDYMehlhorn, A.; Sauer, J.; Fabian, J.; Mayer, R. · Phosphorus and Sulfur and the Related Elements · 1981
The influence of the spatial structure on the electronic properties of porous silicon: quantum chemical studyJ.L. Gavartin; C.C. Matthai; I. Morrison · 1995
Electron diffraction and quantum-chemical studies of the conformational properties of the 1,3-benzenedisulfochloride moleculeV. N. Petrova; V. M. Petrov; G. V. Girichev; H. Oberhammer; S. N. Ivanov · 2007
Quantum Chemical Study of Axial Ligand Effect on the Electronic Properties of Type I Copper ProteinKurniawan, Isman; Kawaguchi, Kazutomo; Sugimori, Kimikazu; Sakurai, Takeshi; Nagao, Hidemi · Chemistry Letters · 2018
Quantum-Chemical Study of the Electron Structure and Spectroscopic Properties of Phenylbenzimidazole and its DerivativesI. A. Abronin; V. A. Rakitina; I. V. Slugin; M. V. Shablygin · 2004
Quantum chemical studies on the structural and electronic properties of nickel sulphide and iron sulphide nanoclustersNagarajan, V.; Chandiramouli, R.; Sriram, S.; Gopinath, P. · Journal of Nanostructure in Chemistry · 2014
Quantum chemical investigations study of the effect of electron donor units on the structural, electronic and optoelectronic properties of diarylthienopyrazine analogsAit Aicha, Youssef; Bouzzine, Si Mohamed; Fahim, Zakaria Mohyieddine; Zair, Touriya; Bouachrine, Mohammed; Hamidi, Mohamed · Computational and Theoretical Chemistry · 2014
Investigations on the quantum chemical studies and physico-chemical properties of an opto-electronic material 1-Allyl-2-Aminopyridine-1-ium bromidePanchapakesan, Satchidhanandham; Subramani, Karthick; Srinivasan, Brahadeeswaran · Optics & Laser Technology · 2019
Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting SystemsBokareva, Olga S.; Grell, Gilbert; Bokarev, Sergey I.; Kühn, Oliver · Journal of Chemical Theory and Computation · 2015
Mechanistic Study of Photocatalytic Hydrogen Generation with Simple Iron Carbonyls as Water Reduction CatalystsFischer, Steffen; Bokareva, Olga S.; Barsch, Enrico; Bokarev, Sergey I.; Kühn, Oliver; Ludwig, Ralf · ChemCatChem · 2016
A theoretical perspective on charge transfer in photocatalysis. The example of Ir-based systemsBokarev, Sergey I.; Bokareva, Olga S.; Kühn, Oliver · Coordination Chemistry Reviews · 2015
Tuned Range-separated Density Functional Theory and Dyson Orbital Formalism for Photoelectron SpectraMöhle, Tobias; Bokareva, Olga S.; Grell, Gilbert; Kühn, Oliver; Bokarev, Sergey I. · Journal of Chemical Theory and Computation · 2018
Mapping Long-Lived Dark States in Copper Porphyrin NanostructuresHartmann, Hannes; Barke, Ingo; Friedrich, Aleksej; Plötz, Per-Arno; Bokareva, Olga S.; Bahrami, Mohammadreza; Oldenburg, Kevin; Elemans, Johannes A. A. W.; Irsig, Robert; Meiwes-Broer, Karl-Heinz; Kühn, Oliver; Lochbrunner, Stefan; Speller, Sylvia · The Journal of Physical Chemistry C · 2016
Electronic excitation spectra of the [Ir(ppy)2(bpy)]+ photosensitizer bound to small silver clusters Agn (n = 1–6)Bokareva, Olga S.; Bokarev, Sergey I.; Kühn, Oliver · 2012
DFT-D investigation of the interaction between Ir (III) based photosensitizers and small silver clusters Agn (n=2–20,92)Bokareva, Olga S.; Kühn, Oliver · Chemical Physics · 2014
Unintentional doping in GaNZhu, Tongtong; Oliver, Rachel A. · Physical Chemistry Chemical Physics · 2012
Steered transition path samplingGuttenberg, Nicholas; Dinner, Aaron R.; Weare, Jonathan · The Journal of Chemical Physics · 2012
Self-healing superhydrophobic materialsIonov, Leonid; Synytska, Alla · Physical Chemistry Chemical Physics · 2012
Mixing normal and anomalous diffusionGeyer, Tihamér · The Journal of Chemical Physics · 2012
Redox reduxBeratan, David N.; Onuchic, José N. · Physical Chemistry Chemical Physics · 2012
Perspective: Supercooled liquids and glassesEdiger, M. D.; Harrowell, Peter · The Journal of Chemical Physics · 2012
Microwave Absorption in Compressed CO2Ho, W. · The Journal of Chemical Physics · 1966
Perspective: Nonadiabatic dynamics theoryTully, John C. · The Journal of Chemical Physics · 2012