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Pure and Applied Chemistry, ISSN 0033-4545, 01/2007, Volume 79, Issue 6, pp. 1003 - 1021
Some of the most important aspects of modeling in chemistry are discussed in detail. It is argued that the interpretive side of (quantum) chemistry is... 
superacids | hydride affinity | acidity | basicity | proton affinity | superbases | Proton affinity | Acidity | Hydride affinity | Basicity | Superbases | Superacids | DEPROTONATION | ABSOLUTE PROTON AFFINITY | GAS-PHASE ACIDITY | CHEMISTRY, MULTIDISCIPLINARY | PREDICTION | DFT | NEUTRAL ORGANIC SUPERACIDS | RATIONALIZATION | DERIVATIVES | TRIADIC ANALYSIS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2001, Volume 105, Issue 13, pp. 3379 - 3387
The optimized geometries, harmonic vibrational frequencies, and the energies of the cyclic structures of monohydrated 2-thiouracil, 4-thiouracil, and... 
POST-HARTREE-FOCK | TAUTOMERIC EQUILIBRIA | URACIL-WATER | INFRARED-SPECTRA | HYDROGEN-BONDED COMPLEXES | DEPROTONATION ENTHALPIES | IONIZATION-POTENTIALS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | PROTON AFFINITIES | Water | Chemical reactions | Research | Chemical properties | Binding energy
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2009, Volume 113, Issue 40, pp. 10753 - 10758
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2010, Volume 114, Issue 43, pp. 11788 - 11793
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 07/2006, Volume 45, Issue 15, pp. 5961 - 5970
Although the molecular form of carbonic acid, H2CO3, is of very limited stability in aqueous solution, some form of H2CO3 is apparently stable as a solid and... 
CARBONIC-ACID H2CO3 | COMPLETE BASIS-SET | ASTROPHYSICAL RELEVANCE | AB-INITIO | GLASSY SOLUTIONS | GAS-PHASE | DENSITY-FUNCTIONAL THEORY | C-13 ISOTOPIC FORMS | AQUEOUS-SOLUTION | CALCIUM-CARBONATE | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Journal Article
Journal of Molecular Catalysis A: Chemical, ISSN 1381-1169, 2015, Volume 396, pp. 282 - 289
A series of tungstophosphoricacid (H PW O ) catalysts supported on silica-alumina (SA-X (X = 0, 15, 30, 50, 70, 85, and 100)) with different SiO content (X,... 
Acrolein | Heteropolyacid | Brønsted acidity | Dehydration of glycerin | Silica-alumina | Bronsted acidity | GAS-PHASE DEHYDRATION | SPECTROSCOPY | 12-TUNGSTOPHOSPHORIC ACID | SUSTAINABLE PRODUCTION | SITES | CHEMISTRY, PHYSICAL
Journal Article
Journal of Photochemistry & Photobiology, A: Chemistry, ISSN 1010-6030, 01/2020, Volume 387, p. 112164
[Display omitted] •Comparison of the main photophysical properties of five redox forms of isoallozaxine.•A π-type orbital on N5 = C4a − C10a = N1 which is... 
Vibrationally resolved spectra | Acidity constants | Electron affinities | Flavins | Redox potentials | MOLECULAR CHARACTERIZATION | RIBOFLAVIN | CHEMISTRY, PHYSICAL | ABSORPTION-SPECTRA | TRANSIENT MID-IR | EXCITED-STATES | SPECTROSCOPY | FRANCK-CONDON | GAS-PHASE | DENSITY-FUNCTIONAL THEORY | FREE-ENERGY | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 02/2004, Volume 69, Issue 3, pp. 648 - 654
Density functional theory was employed to calculate the acidities and hydride abstraction enthalpies of propene (3) and propane (4), along with their... 
DENSITY | ALCOHOLS | THERMOCHEMISTRY | DELOCALIZATION | CHEMISTRY, ORGANIC | GAS-PHASE ACIDITIES | CARBOXYLIC-ACIDS
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 04/2009, Volume 15, Issue 18, pp. 4622 - 4629
The acidity‐enhancing effect of BH3 in gas‐phase phosphine⋅boranes compared to the corresponding free phosphines is enormous, between 13 and 18 orders of... 
ion cyclotron resonance | ab initio calculations | acidity | phosphanes | gas‐phase reactions | Acidity | Phosphanes | Ab initio calculations | Ion cyclotron resonance | Gas-phase reactions | Organic chemistry | Chemical Sciences
Journal Article