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Theoretical chemistry: current applications to photochemistry and thermochemistry
Theoretical Chemistry Accounts, 2012 A historical perspective is given contrasting challenges and advances in theoretical chemistry at the time the first issue of Theoretical Chemistry Accounts appeared in 1962 and the progress achieved since then as expressed in current state-of-the-art ...
Fernando Ornellas
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Theoretical Organometallic Chemistry
Science, 1981Organometallic chemists have synthesized a remarkable variety of new structural types. In these structures ligands, which are organic or inorganic molecules of variable independent stability, bind to one or more transition metal atoms. An approach to an understanding of the electronic structure, geometrical preferences, and reactivity of ...
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Theoretical Chemistry Symposium 2021
ChemPhysChem, 2023The editorial paints a brief history of the conference - Theoretical Chemistry Symposium, organized by eminent theoretical and computational chemists from India.
Ashwani K. Tiwari, Neelanjana Sengupta
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Theoretical chemistry of gold. II
Inorganica Chimica Acta, 2005Gold is an element whose unique properties are strongly influenced by relativistic effects. A large body of appropriate calculations now exists and its main conclusions are summarized in this critical review. The present paper completes the recent reviews by Pyykkö (2004, 2005) (529 references).
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1981
Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years
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Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years
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Vibropolaritonic chemistry: theoretical perspectives
Metamaterials, Metadevices, and Metasystems 2021, 2021Vibrational polaritons are hybrid light-matter states arising from the collective strong-coupling of ensembles of localized molecular vibrations and IR modes in a microcavities. Ground-state chemical reactions have been experimentally shown to be modified by vibrational polaritons.
Yuen-Zhou, Joel +3 more
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1978
Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years
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Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years
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Chemoinformatics as a Theoretical Chemistry Discipline
Molecular Informatics, 2011AbstractHere, chemoinformatics is considered as a theoretical chemistry discipline complementary to quantum chemistry and force‐field molecular modeling. These three fields are compared with respect to molecular representation, inference mechanisms, basic concepts and application areas.
Varnek, Alexandre, Baskin, Igor
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1991
Ab initio Molecular Orbital and Valence-Bond methods and the semiempidcal, AM1 method are applied in the studies of: 1. The proton affinity of diacetylene The gas-phase ion-molecule reaction between diacetylene and a proton was studied theoretically at the MP4SDQ/6-311G** level. The geometries, calculated harmonic vibrational frequencies and the proton
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Ab initio Molecular Orbital and Valence-Bond methods and the semiempidcal, AM1 method are applied in the studies of: 1. The proton affinity of diacetylene The gas-phase ion-molecule reaction between diacetylene and a proton was studied theoretically at the MP4SDQ/6-311G** level. The geometries, calculated harmonic vibrational frequencies and the proton
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1975
Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years
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Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years
openaire +1 more source