Results 51 to 60 of about 515,767 (328)
Quantifying Density Errors in DFT [PDF]
The Journal of Physical Chemistry Letters, 2018 We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However the energy functional itself provides a universal relevant measure of density errors. For the self-consistent density of any Kohn-Sham calculation with an approximate functional, the theory of density-corrected ...
Eunji Sim, Suhwan Song, Kieron Burke
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Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2018 In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and
Bhuvanendra Singh +3 more
doaj
Macedonian Journal of Chemistry and Chemical Engineering, 2012 Within a systematic study of cyclic conjugation in the benzo-annelated derivatives of acenaphthylene and fluoranthene, a general regularity was discovered, named phenyl-cyclopentadienyl rule (PCP rule).
Jelena Đurđević, Ivan Gutman
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Quantum chemical study of NO reduction mechanism on Ag /Al2O3 catalysts
Журнал Белорусского государственного университета: Химия, 2021 It was shown that N2O content among NO reduction products increases with an increase of the silver concentration in the catalyst because the nature of the catalytic centers changes and leads to a subsequent change in the mechanism of the reaction.
Ekaterina G. Ragoyja +2 more
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DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion [PDF]
Heliyon, 2019 Understanding the interactions of the calix[n]arene molecules with a variety of invited chemicals entities is getting very important. In this context, we have studied a new host-guest such as the interaction of the calix[4]arenes with the bis (trifluoromethylsulfonyl) imide TFSI- ion.
B. Gassoumi +3 more
openaire +5 more sources
Low‐Activation Compositionally Complex Alloys for Advanced Nuclear Applications—A Review
Advanced Engineering Materials, EarlyView.Low‐activation compositionally complex alloys (LACCAs) are advanced metallic materials primarily composed of low‐activation elements, offering advantages such as rapid compliance with operational standards and safe recyclability. This review highlights their potential for extreme high‐temperature irradiation environments as structural materials for ...
Yangfan Wang +8 more
wiley +1 more source
The Algebroid Structure of Double Field Theory [PDF]
, 2019 By doubling the target space of a canonical Courant algebroid and subsequently projecting down to a specific subbundle, we identify the data of double field theory (DFT) and hence define its algebroid structure.
Chatzistavrakidis, Athanasios +3 more
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Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.The formate pseudo‐halide anion is strategically introduced at the buried interface to stabilize the intermediate phases formed during perovskite crystallization. The controlled crystallization enhances crystallinity and alleviates tensile strain, eliminating residual PbI2 near the buried interface.
Jongdeuk Seo +12 more
wiley +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2020 In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°.
P. Periyannan +4 more
doaj +1 more source
Progress in Time-Dependent Density-Functional Theory
, 2011 The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron charge density ...
Casida M. +6 more
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