Results 1 to 10 of about 253,131 (260)
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
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How Did the Tree of Knowledge Get Its Blossom? The Rise of Physical and Theoretical Chemistry, with an Eye on Berlin and Leipzig [PDF]
Angewandte Chemie - International Edition, 2016 Bretislav Friedrich
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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 +5 more
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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
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Theoretical Challenges in Polaritonic Chemistry
ACS Photonics, 2022 14 pages main text, 11 pages bibliography, 3 ...
Fregoni, Jacopo +2 more
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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 +5 more
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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 +3 more
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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
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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
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