Results 41 to 50 of about 993,710 (249)

Continuum Electronic States: The Tiresia Code

Molecules, 2022
A multicenter (LCAO) B-spline basis is described in detail, and its capabilities concerning affording convergent solutions for electronic continuum states and wavepacket propagation are presented.
Piero Decleva, Mauro Stener, Daniele Toffoli   +2 more
doaj   +1 more source

Experimental, DFT dimeric modeling and AIM study of H-bond-mediated composite vibrational structure of Chelidonic acid

Heliyon, 2019
The composite vibrational structure near 3650–3200 and 3000–2400 cm−1 in the observed IR absorption spectrum of Chelidonic acid has been explained in terms of intra- and inter-molecular −O−H∙∙∙O H-bonding attributed to monomer and dimer species computed ...
Shivanand S. Malaganvi, Jayashree Tonannavar (Yenagi), J. Tonannavar   +2 more
doaj   +1 more source

Chemistry in Dense Molecular Clouds: Theory and Observational Constraints [PDF]

, 1988
For the most part, gas phase models of the chemistry of dense molecular clouds predict the abundances of simple species rather well. However, for larger molecules and even for small systems rich in carbon these models often fail spectacularly.
Blake, Geoffrey A.
core  

Quantum chemical studies and spectroscopic investigations on 2-amino-3-methyl-5-nitropyridine by density functional theory

Heliyon, 2019
Quantum chemical calculations on energy and molecular structure of 2-amino-3-methyl-5-nitropyridine (2A3M5NP) have been attempted by implementing DFT/B3LYP method using 6-311G (d,p), 6-311G++ (d,p) and cc-pVTZ basis sets.
S. Sivaprakash, S. Prakash, S. Mohan, Sujin P. Jose   +3 more
doaj   +1 more source

Bases of inorganic and organic chemistry [PDF]

, 2016
Stated fundamental theoretical principles of general, inorganic and organic chemistry and analyzed the reactivity of the most important classes of inorganic and organic substances. A multivariate tasks and exercises for classroom and independent work are
Alami, D., Slavkova, M., Ved, M.
core  

Supersymmetry and the Hartmann Potential of Theoretical Chemistry

, 1996
The ring-shaped Hartmann potential $ V = \eta \sigma^{2} \epsilon_{0} \left( \frac{2 a_{0}}{r} - \frac{\eta a_{0}^{2}}{r^{2} sin^{2} \theta} \right) $ was introduced in quantum chemistry to describe ring-shaped molecules like benzene.
Blado, Gardo Garnet
core   +2 more sources

Investigating the transformations of polyoxoanions using mass spectrometry and molecular dynamics [PDF]

, 2016
The reactions of [γ-SiW10O36]8– represent one of the most important synthetic gateways into a vast array of polyoxotungstate chemistry. Herein, we set about exploring the transformation of the lacunary polyoxoanion [β2-SiW11O39]8– into [γ-SiW10O36]8 ...
Antonio Rodríguez-Fortea, Contant R., Fumichika Iijima, Hiroki Oshio, Jamie M. Cameron, Josep M. Poblet, Juan Carlos Murillo, Laia Vilà-Nadal, Leroy Cronin, Ross S. Winter   +9 more
core   +2 more sources

Are There Any Overlooked Catalysts for Electrochemical NH3 Synthesis—New Insights from Analysis of Thermochemical Data

iScience, 2020
Summary: We report relations between nitrogen-binding-energy descriptors obtained from experimental thermochemical data and limiting potentials from density functional theory data.
Emil Dražević, Egill Skúlason
doaj   +1 more source

A forecast for theoretical chemistry [PDF]

Journal of Chemical Education, 1966
This award address for the Peter Debye Award in physical chemistry focusses on the past, present, and future of quantum mechanics.
openaire   +2 more sources

Dust cloud evolution in sub-stellar atmospheres via plasma deposition and plasma sputtering [PDF]

, 2017
Context. In contemporary sub-stellar model atmospheres, dust growth occurs through neutral gas-phase surface chemistry. Recently, there has been a growing body of theoretical and observational evidence suggesting that ionisation processes can also occur.
Diver, D. A., Stark, C. R.
core   +4 more sources