Results 61 to 70 of about 993,710 (249)

Computação em química teórica: informações técnicas Computation in theoretical chemistry: technical informations

Química Nova, 2001
The purpose of this work is to demonstrate the usefulness of low cost high performance computers. It is presented technics and software packages used by computational chemists.
Nelson Henrique Morgon
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Theoretical Chemistry of Atmospheric Processes

Atmosphere, 2022
Atmospheric chemistry occurs within a fabric of profoundly complicated dynamics through several atmospheric layers [...]
Luís Pedro Viegas
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Modeling the electronic structures of the ground and excited states of the ytterbium atom and the ytterbium dimer: A modern quantum chemistry perspective

, 2019
We present a comprehensive theoretical study of the electronic structures of the Yb atom and the Yb$_2$ molecule, respectively, focusing on their ground and lowest-lying electronically excited states.
Boguslawski, Katharina, Borkowski, Mateusz, Kędziera, Dariusz, Tecmer, Paweł, Żuchowski, Piotr Szymon   +4 more
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Study of surfaces and interfaces using quantum chemistry techniques [PDF]

, 1979
There are a number of difficulties in elucidating the microscopic details of the electronic states at surfaces and interfaces. The first step should be to determine the structure at the surface or interface, but this is difficult experimentally even for ...
Goddard, William A., III, McGill, T. C.
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Challenges in Simulating Light-Induced Processes in DNA

Molecules, 2016
In this contribution, we give a perspective on the main challenges in performing theoretical simulations of photoinduced phenomena within DNA and its molecular building blocks.
Philipp Marquetand, Juan J. Nogueira, Sebastian Mai, Felix Plasser, Leticia González   +4 more
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Quantum chemical exercise linking computational chemistry to general chemistry topics

Chemistry Teacher International, 2020
Students in a second semester general chemistry course used quantum chemical calculations to investigate and reinforce general chemistry concepts. Students explored the isomers of hypochlorous acid, made predictions of miscibility via dipole moments ...
Simpson Scott, Evanoski-Cole Ashley, Gast Kellie, Wedvik Madeleine C., Schneider Patrick W., Klingensmith Isaac   +5 more
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Kinetics and mechanism of the reaction of acetonyl radical, CH3(CO)CH2, with Br2 [PDF]

, 2013
The low pressure fast discharge flow method with laser induced fluorescence detection of CH3C(O)CH2 was employed to study the kinetics of the reaction CH3C(O)CH2 + Br2 → CH3C(O)CH2Br + Br (1) at 298, 323 and 365 K.
Brudnik, Katarzyna, Dóbé, Sándor, Farkas, Mária, Jodkowski, Jerzy T., Sarzynski, Dariusz, Szabó, Emese, Zügner, Gábor L.   +6 more
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Strength of London Dispersion Forces in Organic Structure Directing Agent—Zeolite Assemblies

Molecules
Herein, we study the London dispersion forces between organic structure directing agents (OSDAs)—here tetraalkyl-ammonium or -phosphonium molecules—and silica zeolite frameworks (FWs).
Karima Ata, Tzonka Mineva, Bruno Alonso
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Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies

Heliyon, 2020
Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino ...
M. Habib Rahuman, S. Muthu, B.R. Raajaraman, M. Raja, H. Umamahesvari   +4 more
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Theoretical Chemistry—Quo Vadis? [PDF]

Angewandte Chemie International Edition, 2011
Theoretical concepts permeate chemistry more thoroughly than we often think. Chemists are intuitively familiar with different types of chemical bonding; with the structure, spectroscopy, and dynamics of molecules; and with the variety of different possible chemical reactions.
openaire   +3 more sources