Atomic partial charges cannot be physically measured but they play a significant role in many chemical theories and theoretical models. Therefore, they are, evaluated from experimentally acquired properties or calculated by quantum chemistry computational methods. This study is focused on determining ...
Journal of computational chemistry 2003, 24, 1999-2012. 5. Parr, R. G.; Weitao, Y., In; Oxford University Press: 1995. 6. Akihiro, M.; Kato, S., Ab Initio Molecular Orbital Theory on Intramolecular Charge Polarization: Effect of Hydrogen Abstraction on the Charge Sensitivity of Aromatic...
charge distributionsmolecular modellingpopulation analysisprincipal components of ionicity[Open Access] Atomic partial charges are among the most commonly used interpretive tools in quantum chemistry. Dozens of different 'population analyses' are in use, which are best seen as proxies (indirect gauges) ...
There’s a hidden layer of detail beneath chemical structures that students new to organic chemistry often miss. I’m talking about partial charges. Although each of these bonds appears to be covalent, the electronegativity of each atom determines how “greedy” it is for electrons – and this...
1. (Chemistry) to undergo or cause to undergo combustion 2. to destroy or be destroyed by fire 3. (tr) to damage, injure, or mark by heat: he burnt his hand; she was burnt by the sun. 4. to die or put to death by fire: to burn at the stake. 5. (intr) to be or fee...
Using the \\{RESP\\} procedure partial atomic charges for six isomers of a series of octahedral complexes [Cr(NH3)6x(Cl)x](3x)+ (x=0, 1, 2, 3) were least-square fitted to the molecular electrostatic potential (MEP) derived from quantum mechanical (QM) calculations with different \\...
A new molecular descriptor based on partial charges is proposed. It uses the autocorrelation function and linear binning to encode all atoms of a molecule into two rotation-translation invariant vectors. Combined with a scoring function, the descriptor allows to rank-order a database of compounds ...
Charges Dipole Dipoles Limits Partial Physical chemistry Replies: 1 Forum: Chemistry L B Question about the definition of a partial derivative I just started to study thermodynamics and very often I see formulas like this: $$ \left( \frac {\partial V} {\partial T} \right)_P $$ expl...
Using the theoretical methods of Topological Quantum Chemistry25,33,34and symmetry-based indicators (SIs)35,36,37, researchers have performed high-throughput38,39,40,41,42and exhaustive43searches for 3D topological materials, yielding thousands of candidate TIs and TCIs. These computational investigation...
SA Rakityansky,N Elander - 《International Journal of Quantum Chemistry》 被引量: 22发表: 2010年 Modified transfer matrix for nanostructures with arbitrary potential profile A method is developed for solving the problems of bound, scattering, and resonant states of charge carriers in semiconductor ...