Aspects of integrability in a classical model for non-interacting fermionic fields [PDF]
, 2015 In this work we investigate the issue of integrability in a classical model for noninteracting fermionic fields. This model is constructed via classical-quantum correspondence obtained from the semiclassical treatment of the quantum system.
Engl, Thomas +3 more
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A Simple Model for Halogen Bond Interaction Energies
Inorganics, 2019 Halogen bonds are prevalent in many areas of chemistry, physics, and biology. We present a statistical model for the interaction energies of halogen-bonded systems at equilibrium based on high-accuracy ab initio benchmark calculations for a range of ...
Robert A. Shaw, J. Grant Hill
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Theoretical studies in interstellar cloud chemistry [PDF]
This final report represents the completion of the three tasks under the purchase order no. SCPDE5620,1,2F. Chemical composition of gravitationally contracting, but otherwise quiescent, interstellar clouds and of interstellar clouds traversed by high ...
Chiu, Y. T., Prasad, S. S.
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Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies
Life, 2019 There is a consensus that the interaction of organic molecules with the surfaces of naturally-occurring minerals might have played a crucial role in chemical evolution and complexification in a prebiotic era.
Albert Rimola +2 more
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Computational solution of atmospheric chemistry problems [PDF]
Extensive studies were performed on problems of interest in atmospheric chemistry. In addition to several minor projects, four major projects were performed and described (theoretical studies of ground and low-lying excited states of ClO2; ground and ...
Ake, R. L., Jafri, J.
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Computational and theoretical chemistry of newly synthesized and characterized 2,2'-(5,5'-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides. [PDF]
BMC Chem, 2023 Ejaz SA +11 more
europepmc +1 more source
Theoretical Chemistry Course for Students in Chemistry
, 2021 In this work, the teaching content of a theoretical-chemistry (TC) course is reformed, establishing a theoretical contents from micro- to macro-system, and comprehensively introducing the theory of chemical reaction to undergraduate students in chemistry. In order to develop such TC course based on the general physical-chemistry course, we focus on the
openaire +2 more sources
Multiresponsive chromic soft materials: formation of strongly coupled σ-dimers from IndoloCarbazole-based biradicaloids [PDF]
, 2018 Dynamic covalent chemistry is focused on the creation of structural scaffolds based on chemical components that interact through strong but reversible bonds.
Badía-Domínguez, Irene +8 more
core
Substitution effect and effect of axle’s flexibility at (pseudo-)rotaxanes
Beilstein Journal of Organic Chemistry, 2014 This study investigates the effect of substitution with different functional groups and of molecular flexibility by changing within the axle from a single C–C bond to a double C=C bond.
Friedrich Malberg +5 more
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The magnetic fields of forming solar-like stars
, 2010 Magnetic fields play a crucial role at all stages of the formation of low mass stars and planetary systems. In the final stages, in particular, they control the kinematics of in-falling gas from circumstellar discs, and the launching and collimation of ...
Donati, J. -F. +3 more
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