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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]
Angew Chem Int Ed Engl, 2016 “Physical chemistry is not just a branch on but the blossom of the tree of knowledge,” declared Ostwald, a most vocal advocate of his field, conceived as the basis for all of chemistry.
Friedrich B.
europepmc +4 more sources
Focus on Quantum Crystallography [PDF]
IUCrJThis editorial introduces the `Focus on Quantum Crystallography' collection, coinciding with the centenary of quantum mechanics and highlighting the convergence of crystallography and quantum theory.
Paulina M. Dominiak +2 more
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Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry. [PDF]
Journal of Chemical Physics, 2022 Polariton chemistry has emerged as an appealing branch of synthetic chemistry that promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are the numerous experiments in which reactivity has been modified by virtue of
Jorge A. Campos-Gonzalez-Angulo +3 more
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Theoretical Challenges in Polaritonic Chemistry [PDF]
ACS Photonics, 2021 Polaritonic chemistry exploits strong light–matter coupling between molecules and confined electromagnetic field modes to enable new chemical reactivities. In systems displaying this functionality, the choice of the cavity determines both the confinement
J. Fregoni, F. García-Vidal, J. Feist
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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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Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics
Chemical Reviews, 2023 When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called polaritons, are formed due to quantum light–matter interactions.
Arkajit Mandal +5 more
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Theoretical Chemistry and the Calculation of the Atmospheric State
Atmosphere, 2021 Theoretical chemists have been actively engaged for some time in processes such as ozone photodissociation, overtone photodissociation in nitric acid, pernitric acid, sulphuric acid, clusters and in small organic acids.
A. Tuck
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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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Angewandte Chemie, 2022 Metallic Zn is a preferred anode material for rechargeable aqueous batteries towards smart grid and renewable energy storage. Understanding how metal nucleates and grows at aqueous Zn anode is a critical and challenging step to achieve full reversibility
Zhao Cai +10 more
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Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry. [PDF]
Journal of Chemical Physics, 2018 A survey of the contributions to the Special Topic on Data-enabled Theoretical Chemistry is given, including a glossary of relevant machine learning terms.
M. Rupp, O. A. von Lilienfeld, K. Burke
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