Results 31 to 40 of about 100,963 (264)
Investigation of the process of polymer stabilization of mixed iron oxide with amylopectin
Физико-химические аспекты изучения кластеров, наноструктур и наноматериаловIn this work, samples of mixed nanoscale iron oxide stabilized with amylopectin were obtained by chemical precipitation in an aqueous medium. This compound has a wide range of applications in biomedical technologies, energy storage and conversion ...
A.A. Nagdalian +5 more
doaj +1 more source
Quantum Chemical Calculations by Parallel Computer from Commodity PC
Nonlinear Analysis, 2007 Computational quantum chemistry helps us to determine, calculate, and study new concepts, compounds, reactions and mechanisms. Such way is very useful with compounds that require exceptionally care in their handling, such as explosives, decreasing risk ...
S. Bekešienė, S. Sėrikovienė
doaj +1 more source
Exploration of Reaction Pathways and Chemical Transformation Networks
, 2018 For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly.
Reiher, Markus +2 more
core +1 more source
, 2021 Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry and materials science, but limited by the cost of accurate and precise simulations.
Goeßmann, A., Langer, M., Rupp, M.
core +2 more sources
Computer quantum-chemical simulation of the interaction of calcium carbonate with biopolymers
Современная наука и инновацииAs part of this work, computer quantum chemical modeling of the interaction of calcium carbonate with biopolymers (chitosan, hydroxyethylcellulose, hyaluronic acid) was carried out.
M. A. Pirogov +6 more
doaj +1 more source
Many Molecular Properties from One Kernel in Chemical Space [PDF]
, 2015 We introduce property-independent kernels for machine learning modeling of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse in chemical ...
Ramakrishnan, Raghunathan +1 more
core +3 more sources
Quantum Genetics, Quantum Automata and Quantum Computation [PDF]
, 2004 The concepts of quantum automata and quantum computation are studied in the context of quantum genetics and genetic networks with nonlinear dynamics. In a previous publication (Baianu,1971a) the formal concept of quantum automaton was introduced and its ...
Baianu, Professor I. C.
core
FEBS Open Bio, EarlyView.Unique biological samples, such as site‐specific mutant proteins, are available only in limited quantities. Here, we present a polarization‐resolved transient infrared spectroscopy setup with referencing to improve signal‐to‐noise tailored towards tracing small signals. We provide an overview of characterizing the excitation conditions for polarization‐
Clark Zahn, Karsten Heyne
wiley +1 more source
Article Establishment of the structure of hydrate-solvate complexes of iodine extracted from model aqueous solutions in the system I2 – NaCl – Н2О – tributylphosphate /isooctane [PDF]
Известия Саратовского университета. Новая серия: Серия Химия. Биология. ЭкологияThe equilibrium parameters of the extraction of iodine from aqueous model solutions of various compositions have been determined and the infl uence of the background mineralization of the raffi nate has been revealed.
ponomareva, polina Александровна +1 more
doaj +1 more source
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions [PDF]
, 2017 Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice
Chmiela, Stefan +5 more
core +1 more source