Results 11 to 20 of about 13,936 (258)

Theoretical and Computational Chemistry

CHIMIA, 2010
Computer-based and theoretical approaches to chemical problems can provide atomistic understanding of complex processes at the molecular level.
Markus Meuwly
doaj   +3 more sources

Energy transfer and trapping in photosystem I with and without chlorophyll-f

iScience, 2023
Summary: We establish a general kinetic scheme for energy transfer and trapping in the photosystem I (PSI) of cyanobacteria grown under white light (WL) or far-red light (FRL) conditions.
Ivo H.M. van Stokkum, Marc G. Müller, Jörn Weißenborn, Sebastian Weigand, Joris J. Snellenburg, Alfred R. Holzwarth   +5 more
doaj   +1 more source

Promoted coke resistance of Ni by surface carbon for the dry reforming of methane

iScience, 2023
Summary: Dry reforming of methane (DRM) is an efficient process to transform methane and carbon dioxide to syngas. Nickel could show good catalytic activity for DRM, whereas the deactivation of nickel surfaces by the formation of inert carbon structures ...
Zhichao Guo, Shuyue Chen, Bo Yang
doaj   +1 more source

Predictive energetic tuning of C-Nucleophiles for the electrochemical capture of carbon dioxide

iScience, 2022
Summary: This work maps the thermodynamics of electrochemically generated C-nucleophiles for reactive capture of CO2. We identify a linear relationship between the pKa, the reduction potential of a protonated nucleophile (Ered), and the nucleophile’s ...
Haley A. Petersen, Abdulaziz W. Alherz, Taylor A. Stinson, Chloe G. Huntzinger, Charles B. Musgrave, Oana R. Luca   +5 more
doaj   +1 more source

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

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