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Quantum chemical modeling for 157 nm photolithography
Journal of Fluorine Chemistry, 2003Abstract In its continuing quest for smaller length scales, the electronics industry plans to introduce 157 nm as the next lithographic wavelength. Accordingly, there is a pressing need to develop photoresists that are more transparent, and pellicles that are both more transparent and more durable. With the advent and popularization of time-dependent
Robert L Waterland +5 more
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Quantum chemical modelling of thyroid hormone analogues
Journal of Molecular Structure: THEOCHEM, 1997Abstract The thyroid hormone thyroxine (T4) and its analogues are important factors in regulating a range of physiological processes, among them tissue growth and differentiation. The interaction of the hormone with the transport protein transthyretin (TTR) has been the subject of X-ray studies (A.
Wiesław Nowak, Andrzej Wojtczak
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Quantum chemical modelling of perovskite solid solutions
Journal of Physics: Condensed Matter, 2000In line with our previous study (Eglitis R I et al 1998 J. Phys.: Condens. Matter 10 6271) for a single Nb impurity and Nb clusters in KTaO3 we present here the results of calculations for a series of perovskite KNbx Ta 1−x O3 (KTN) solid solutions (x = 0, 0.125, 0.25, 0.75, and 1).
R I Eglitis, E A Kotomin, G Borstel
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NV centers in diamond: Quantum-chemical modeling
Bulletin of the Russian Academy of Sciences: Physics, 2012Quantum-chemical modeling is used to study the relationship between the spin states of nitrogen vacancy (NV) centers and their position on a (100) surface or in the bulk of a diamond crystal. The spin density of the NV centers is computed, and the position of the centers on the crystal surface is demonstrated to be energetically more favorable.
O. Yu. Ananyina, E. V. Severina
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Quantum Chemical Calculations on Small Protein Models
2014After the definition of the peptide bond and its strength, as measured by its amidicity values the Ramachandran type potential energy surface (PES) of the backbone was investigated. Various alternatives, such as fitting mathematical functions the PES and its toroidal representation were discussed.
Imre Jákli +3 more
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Collective quantum states in model chemical systems
Il Nuovo Cimento B Series 11, 1978Phenomenological field equations that describe isothermal chemical kinetics are cast into Hamiltonian form. The formalism is applied to a model reaction with autocatalytic chemicals in an extensive solution of substrate. Transforming the Hamiltonian into a collective representation shows that the autocatalytic subsystem can exist as a localized object ...
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Cyclic cluster models with quantum-chemical hamiltonians
Acta Physica Academiae Scientiarum Hungaricae, 1981The calculation of the electronic structure of point defects causing deep levels is a widely investigated problem. Various attempts have been done to solve this by applying defect containing clusters with various boundary conditions and semiempirical hamiltonians.
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Glyphosate binding in soil as revealed by sorption experiments and quantum-chemical modeling.
Science of the Total Environment, 2017P. Gros +3 more
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Quantum guidelines for solid-state spin defects
Nature Reviews Materials, 2021Gary Wolfowicz +2 more
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