Results 251 to 260 of about 199,150 (290)
Some of the next articles are maybe not open access.
Modeling Reductive Dehalogenation with Quantum Chemically Derived Descriptors
SAR and QSAR in Environmental Research, 1995Existing models for the reductive dehalogenation reaction under environmentally relevant conditions use Hammett and Taft coefficients as descriptors. Drawbacks of these descriptors are the limited possibilities for interpretation in terms of reaction mechanisms, and the limited availability of these descriptors for more "exotic' substituents. Therefore,
E, Rorije +3 more
openaire +2 more sources
1997
Over centuries of development of science, it gradually became clear that our theories are unable to reflect the “physical reality” in all its complexity but can only supply models which describe certain aspects of some phenomena. The Newtonian mechanics, the Maxwellian electrodynamics, thermodynamics, statistical physics, the special and the general ...
openaire +1 more source
Over centuries of development of science, it gradually became clear that our theories are unable to reflect the “physical reality” in all its complexity but can only supply models which describe certain aspects of some phenomena. The Newtonian mechanics, the Maxwellian electrodynamics, thermodynamics, statistical physics, the special and the general ...
openaire +1 more source
Contemporary quantum chemical modelling of electrified interfaces
Electrochimica Acta, 1996Attempts of describing metal/solution interfaces on the basis of cluster model and quantum chemical methods of different levels, made during the past decade, are surveyed and critically discussed. Even relatively small clusters modelling of a metal surface are shown to be an effective implement to handle fundamental problems of the double layer theory.
Renat R. Nazmutdinov, M.S. Shapnik
openaire +1 more source
Quantum Chemical and QM/MM Models in Biochemistry
2019Quantum chemical (QC) calculations provide a basis for deriving a microscopic understanding of enzymes and photobiological systems. Here we describe how QC models can be used to explore the electronic structure, dynamics, and energetics of biomolecules.
Patricia, Saura +3 more
openaire +2 more sources
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
openaire +1 more source
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
openaire +1 more source
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
openaire +1 more source
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
openaire +1 more source
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
openaire +1 more source
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 ...
openaire +1 more source