View 4 excerpts, cites methods. Este trabalho avalia a polaridade superficial de cinco tipos de nailons: -6, , -6,6, -6,10, -6,12 usando a escala do pireno, py. Esses nailons podem ser classificados em duas categorias: AB … Expand.
View 3 excerpts, cites background. Zirconium IV metal organic frameworks MOFs with low net connectivity and available intra-framework sorption sites constitute excellent sorbents for toxic anions. To expand this family of highly … Expand. Effects of silica cluster size and charge state on integral characteristics. The model sizes of solid particles as well as used quantum chemical methods can affect results of calculations with density functional theory DFT methods.
The aim of this study was to analyze the … Expand. Journal of chemical theory and computation. A substantial amount of water used for fracking shale formations is trapped by capillary and interfacial forces.
Such trapped water is detrimental to gas production because of its potential to obst The Journal of Physical Chemistry C.
Quantum-chemically computed integral characteristics of complex nanomaterials. Structure—property models of organic compounds based on molecular graphs with elements of the spatial structures of the molecules. This article aims to describe, elaborate, and test a general algorithmic method for constructing the structure—property models for organic compounds.
The construction of the … Expand. Related Papers. Abstract 2, Citations Related Papers. By clicking accept or continuing to use the site, you agree to the terms outlined in our Privacy Policy , Terms of Service , and Dataset License.
View 4 excerpts, cites background. Effects of mutations on the C-terminus of protegrin a molecular dynamics simulation study. In this work the effects of the charge of the C-terminus of protegrin-like peptides on activity and toxicity are examined by molecular dynamics simulations. Simulations are done in sodium … Expand.
View 4 excerpts, cites methods. The computation of metal-silyl interaction energies indicates the existence of situations in which the silyl group behaves as a Z-type ligand according to the Green method of covalent-bond … Expand. View 8 excerpts, cites background. A volatolomic approach for studying plant variability: the case of selected Helichrysum species Asteraceae.
View 5 excerpts, cites methods. Engineering and biocatalytic applications of methylaspartate ammonia lyase. Nieuwe milieuvriendelijke syntheseroute voor niet-natuurlijke aminozuren Het onderzoek van Hans Raj heeft een nieuwe, schone en milieuvriendelijke syntheseroute opgeleverd voor verschillende … Expand.
View 9 excerpts, cites background and methods. OptCDR: a general computational method for the design of antibody complementarity determining regions for targeted epitope binding. View 5 excerpts, cites methods and background. View 5 excerpts, cites background. Finding the transition state of quasi-barrierless reactions by a growing string method for newton trajectories: application to the dissociation of methylenecyclopropene and cyclopropane.
The journal of physical chemistry. View 8 excerpts, cites methods and background. The mechanism of a barrierless reaction: hidden transition state and hidden intermediates in the reaction of methylene with ethene.
The chelotropic addition reaction of singlet methylene to ethene yielding cyclopropane reaction 1 was investigated with the help of the Unified Reaction Valley approach URVA using different … Expand.
View 26 excerpts, cites background and methods. Dynamic polarizability, dispersion coefficient C6 and dispersion energy in the effective fragment potential method. The development of a fragment—fragment dispersion energy expression, for the general effective fragment potential EFP2 method is presented.
C6 dispersion coefficients, expressed in terms of the … Expand.
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