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Chemical Physics Letters, ISSN 0009-2614, 04/2019, Volume 720, pp. 1 - 6
In this letter, we analyzed some common expressions of Shannon's entropy used in the field of quantum chemistry. The expressions analyzed were defined in the... 
Atoms | Molecules | Shannon's entropy | Electron density | Position and momentum spaces | MOLDEN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | CHEMISTRY, PHYSICAL | HARTREE-FOCK | DENSITY | SHAPE FUNCTION | KINETIC-ENERGY | INFORMATION-THEORY
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 01/2020, Volume 499, p. 119191
An acridine-based chemosensor was investigated for quantitative detection of metal ions in aqueous solutions. Fluorescence intensification upon coordination... 
CHEF | Fluorescent chemosensor | Zinc(II) | 4,5-Bis(aminomethyl)acridine | Supramolecular chemistry | MOLDEN | FLUOROGENIC CHEMOSENSOR | RECOGNITION | ZN(II) | SENSOR | IONS | ZINC | CHEMISTRY, INORGANIC & NUCLEAR | QUINOLINE | CHEMISTRY | MEDIA
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 01/2020, Volume 1200, p. 127129
The triphosphines-containing ruthenium-acetato complexes [RuCl(κ -OAc)(triphos)] (2) and the new analogue synthesized in our research group [RuCl(κ -OAc)(etp)]... 
Cyclic voltammetry | Ruthenium | DFT | Acetate | Triphosphines | Formic acid decomposition | METHYLATION | MOLDEN | AMMONIA | REACTIVITY | CHEMISTRY, PHYSICAL | HYDROGEN-STORAGE | UTILIZING CARBON-DIOXIDE | AMINATION | LIGANDS | CHEMISTRY | DERIVATIVES
Journal Article
ANALYTICAL CHEMISTRY, ISSN 0003-2700, 04/2019, Volume 91, Issue 7, pp. 4780 - 4789
An analytical protocol based on surface-enhanced Raman spectroscopy (SERS) and aimed at the detection of toxicologically relevant concentrations of JWH-018 in... 
CHEMISTRY, ANALYTICAL | MOLDEN | SERS | ABUSE | DRUGS | ADSORPTION | METAL NANOPARTICLES | RAPID DETECTION | SALIVA | Gold | Screening | Spectroscopy | Nanospheres | Spectrum analysis | Feasibility studies | Raman spectroscopy | Emergency medical services | Immunoassays | Citric acid | Solid phases
Journal Article
Arkivoc, ISSN 1551-7004, 11/2018, Volume 2018, Issue 7, pp. 349 - 356
Single-electron reduction of phthalonitrile by metallic lithium in liquid ammonia resulted in a radical anion salt that underwent dimerisation yielding a... 
Reductive alkylation | Phthalonitrile | Biphenyl-2,3'-dicarbonitriles | Radical anions | Dimerisation | MOLDEN | dimerisation | TEREPHTHALONITRILE DIANION | radical anions | biphenyl-2,3 '-dicarbonitriles | REDUCTIVE ACTIVATION | ARENES | CHEMISTRY, ORGANIC | reductive alkylation | FRAMEWORKS
Journal Article
International Journal of Mass Spectrometry, ISSN 1387-3806, 04/2019, Volume 438, pp. 148 - 156
A combined IRMPD and DFT study of the isomeric forms of protonated pyridoxine, pyridoxamine and pyridoxal has allowed to establish the spectroscopic and some... 
IRMPD transparency | Electrospray ionization-ion trap (ESI-IT) | Hydrogen bonding | Vitamin B6 | MOLDEN | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INFRARED-SPECTRA | DFT | SPECTROSCOPY | SCHIFF-BASES | ENZYMES | GAS-PHASE | BAND-SHAPE ANALYSIS | IONIZATION | Ionization | Hydrogen | Analysis | Spectrum analysis | Bonds | Vitamins | Investigations
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2019, Volume 40, Issue 10, pp. 1172 - 1184
Chemical systems with open‐shell electronic structure have been gaining attention these days. Their potential applications in first‐row transition metal... 
spin natural orbital | exchange interaction | open‐shell calculation | spin density | electronic structure | open-shell calculation | MOLDEN | UNRESTRICTED HARTREE-FOCK | CHARACTER | CLOSED-SHELL | CHEMISTRY, MULTIDISCIPLINARY | HYDROCARBON | ATOM | Catalysis | Transition metal compounds | Free radicals (Chemistry) | Analysis
Journal Article
Carbon, ISSN 0008-6223, 02/2019, Volume 142, pp. 217 - 223
Despite the increasing interest in graphene oxide (GO) and its properties, currently there is no consensus on its structure. In the recently proposed... 
MOLDEN | OXIDATION DEBRIS | EVOLUTION | REDUCTION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY | CHEMISTRY, PHYSICAL | GRAPHITE OXIDE | MODEL | SHEETS | Hydroxides | Graphene | Analysis | Graphite | First principles | Ketones | Deformation mechanisms | Rupture | Bond strength | Chains | Basal plane | Crack propagation | Molecules | Organic chemistry | Basic oxides | Cracks | Configurations | Diols | Crack initiation
Journal Article
Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, 2010, Volume 178, pp. 123 - 127
A brief review on the use of Auger parameters and Wagner plots (chemical-state plots) in the characterization of surfaces by XPS is presented with particular... 
Molden | XPS | Auger parameter | Tinker | X-ray excited Auger transitions | Effect of the local chemical environment of core-ionized atom | SPECTROSCOPY | RAY PHOTOELECTRON-SPECTROSCOPY | SURFACE | MODEL | WATER
Journal Article
Surface and Interface Analysis, ISSN 0142-2421, 03/2008, Volume 40, Issue 3‐4, pp. 692 - 694
Computational (Tinker) and computer graphic (Molden) programs, available free of charge from the web, respectively, permit the calculation of Auger parameter... 
Molden | XPS | Auger parameter | molecular simulation | Tinker | Molecular simulation | CHEMISTRY, PHYSICAL | WATER
Journal Article
ChemistrySelect, ISSN 2365-6549, 04/2019, Volume 4, Issue 14, pp. 4376 - 4381
Electrolysis is potentially a valuable method for cleansing waste water. Chemically the process is ultra‐fast and highly complex. In the present study the... 
reaction mechanisms | electrolysis | Density functional theory | molecular dynamics | OXIDATION | MOLDEN | CHEMISTRY, MULTIDISCIPLINARY | UREA
Journal Article
Zeitschrift für Pflanzenernährung und Düngung, ISSN 0372-851X, 1922
Journal
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