Results 11 to 20 of about 993,710 (249)

A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole

Molecules, 2022
In this paper, we introduce specific approximations to simplify the vibronic treatment in modeling absorption and emission spectra, allowing us to include a huge number of vibronic transitions in the calculations.
Cheng Giuseppe Chen, Massimiliano Aschi, Marco D’Abramo, Andrea Amadei   +3 more
doaj   +1 more source

Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations

Aceh International Journal of Science and Technology, 2017
The aim of this work is to explore the adsorption process of an organic pollutant the 2,4,6-trichlorophenol on the clay mineral (kaolinite) surface in order to identify the sites of adsorption as well as conformations corresponding to the lowest energies.
Sara Ghezali, Amina Mahdad-Benzerdjeb
doaj   +1 more source

Effects of transition metals incorporated into perovskite crystals on the electronic structures and magnetic properties by first-principles calculation

Heliyon, 2018
Additive effects of transition metals (M = Cr2+, Co2+, Cu2+ and Y3+) on the electronic structures and magnetic properties of formamidinium lead halide perovskite compounds (FAPbI3, where FA = NH2CHNH2+) were investigated by first-principle calculation ...
Atsushi Suzuki, Takeo Oku
doaj   +1 more source

Synthesis, spectroscopic investigation, molecular docking and DFT studies of novel (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA)

Heliyon, 2018
The synthesized compound (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA) was characterised by Ultraviolet, FT-Infra Red, 1H, 13C Nuclear Magnetic Resonance and mass spectroscopy.
Poornima Devi, Shaheen Fatma, Shraddha Shukla, Roop Kumar, Vineeta Singh, Abha Bishnoi   +5 more
doaj   +1 more source

A dimeric chlorophyll electron acceptor differentiates type I from type II photosynthetic reaction centers

iScience, 2021
Summary: This research addresses one of the most compelling issues in the field of photosynthesis, namely, the role of the accessory chlorophyll molecules in primary charge separation.
Michael Gorka, Philip Charles, Vidmantas Kalendra, Amgalanbaatar Baldansuren, K.V. Lakshmi, John H. Golbeck   +5 more
doaj   +1 more source

Quantum dynamical study of rotational excitations in SiS (X 1Σ+) molecule by H collisions

Heliyon, 2019
The knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant chemical species like He, H2 and H is important in modeling the conditions of interstellar medium.
Bhargava Anusuri
doaj   +1 more source

Microwave assisted synthesis of coumarin-purine derivatives: An approach to in vitro anti-oxidant, DNA cleavage, crystal structure, DFT studies and Hirshfeld surface analysis

Heliyon, 2019
An easy and efficient microwave-assisted protocol has been developed for the synthesis of coumarin-purine hybrids (3a-3j). The newly constructed 1,3-dimethyl-7-((substituted)-2-oxo-2H-chromen-4-yl)methyl)-1H-purine-2,6(3H,7H)-dione derivatives were ...
Sumitra N. Mangasuli, Kallappa M. Hosamani, Praveen B. Managutti   +2 more
doaj   +1 more source

Six questions on topology in theoretical chemistry [PDF]

Computational and Theoretical Chemistry, 2015
The paper collects the answers of the authors to the following questions: 1. What is the significance of topological approach? 2. Can new chemical concepts be found by a topological approach? 3. What is the status of a chemical concept within a topological approach? 4. Should topological approaches provide measurable quantities? 5.
Ayers, Paul L, Boyd, Russell J, Bultinck, Patrick, Caffarel, Michel, Carbo Dorca, Ramon, Causà, Mauro, Cioslowski, Jerzy, ContrerasGarcia, Julia, Cooper, David L, Coppens, Philip, Gatti, Carlo, Grabowsky, Simon, Lazzeretti, Paolo, Macchi, Piero, Martin Pendas, Angel, Popelier, Paul LA, Ruedenberg, Klaus, Rzepa, Henry, Savin, Andreas, Sax, Alexander, Schwarz, WH Eugen, Shahbazian, Shant, Silvi, Bernard, Solá, Miquel, Tsirelson, Vladimir   +49 more
openaire   +8 more sources

In memoriam two distinguished participants of the Bregenz Symmetries in Science Symposia: Marcos Moshinsky and Yurii Fedorovich Smirnov [PDF]

, 2009
Some particular facets of the numerous works by Marcos Moshinsky and Yurii Fedorovich Smirnov are presented in these notes. The accent is put on some of the common interests of Yurii and Marcos in physics, theoretical chemistry, and mathematical physics.
Asherova R M, Barbier R, Barbier R, Barbier R, Bonatsos D, Brody T A, Campigotto C, Campigotto C, Georgieva A, Georgieva A I, Griffith J S, Griffith J S, Hage Hassan M, Hage Hassan M, Hage Hassan M, Kibler M, Kibler M, Kibler M, Kibler M, Kibler M, Kibler M, Kibler M R, Kibler M R, Kibler M R, Lambert D, Lambert D, Maurice R Kibler, Moshinsky M, Nemets O F, Neudatchin V G, Raychev P P, Raychev P P, Shirokov A M, Smirnov Yu F, Smirnov Yu F, Smirnov Yu F, Sugano S, Sviridov D T, Sviridov D T, Sviridov D T, Sviridov D T, Talmi I, Tang Au-chin, Tang Au-chin, Vonsovski C V, Zaitsev S A, Zhilinskiǐ B I   +46 more
core   +2 more sources

The role of chemistry in the oscillating combustion of hydrocarbons : an experimental and theoretical study [PDF]

, 2020
The stable operation of low-temperature combustion processes is an open challenge, due to the presence of undesired deviations from steady-state conditions: among them, oscillatory behaviors have been raising significant interest.
Battin-Leclerc, Frédérique, Faravelli, Tiziano, Herbinet, Olivier, Marin, Guy, Song, Yu, Stagni, Alessandro, Van Geem, Kevin, Vandewalle, Laurien   +7 more
core   +2 more sources