Results 41 to 50 of about 100,827 (266)

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. Экология
The 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, Peshkov, Sergey Алексеевич   +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, Kindermans, Pieter-Jan, Müller, Klaus-Robert, Sauceda, Huziel E., Schütt, Kristof T., Tkatchenko, Alexandre   +5 more
core   +1 more source

Polarization‐resolved femtosecond Vis/IR spectroscopy tailored for resolving weak signals in biological samples using minimal sample volume

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

A light‐triggered Time‐Resolved X‐ray Solution Scattering (TR‐XSS) workflow with application to protein conformational dynamics

FEBS Open Bio, EarlyView.
Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei, Fredrik Orädd, Konstantinos Magkakis, Magnus Andersson   +3 more
wiley   +1 more source

Computer quantum chemical simulation of the interaction of magnesium phosphate with essential amino acids

Современная наука и инновации
As part of this work, a computer quantum chemical simulation of the interaction of magnesium phosphate with essential amino acids was carried out in order to determine the optimal stabilizer for Mg3(PO4)2 nanoparticles.
A. A. Blinova, M. A. Pirogov, I. M. Shevchenko, P. S. Leontev, D. D. Filippov, E. S. Kuznetsov   +5 more
doaj   +1 more source

Towards a Distributed Quantum Computing Ecosystem

, 2020
The Quantum Internet, by enabling quantum communications among remote quantum nodes, is a network capable of supporting functionalities with no direct counterpart in the classical world.
Cacciapuoti, Angela Sara, Caleffi, Marcello, Cuomo, Daniele   +2 more
core   +1 more source

Analysing the significance of small conformational changes and low occupancy states in serial crystallographic data

FEBS Open Bio, EarlyView.
This protocol paper outlines methods to establish the success of a time‐resolved serial crystallographic experiment, by means of statistical analysis of timepoint data in reciprocal space and models in real space. We show how to amplify the signal from excited states to visualise structural changes in successful experiments.
Jake Hill, Yelyzaveta Pulnova, Elke De Zitter, Helen M. Ginn, Briony A. Yorke   +4 more
wiley   +1 more source

Investigation of the process of stabilization of cobalt (II, III) oxide nanoparticles with alkyldimethylbenzylammonium chloride

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
In this work, samples of cobalt (II, III) oxide nanoparticles stabilized with alkyldimethylbenzylammonium chloride were obtained by chemical precipitation in an aqueous medium.
D.D. Filippov, A.A. Nagdalyan, A.V. Blinov, Z.A. Rekhman, A.B. Golik, M.A. Pirogov, D.B. Golik   +6 more
doaj   +1 more source

Mechanism Deduction from Noisy Chemical Reaction Networks

, 2018
We introduce KiNetX, a fully automated meta-algorithm for the kinetic analysis of complex chemical reaction networks derived from semi-accurate but efficient electronic structure calculations. It is designed to (i) accelerate the automated exploration of
Proppe, Jonny, Reiher, Markus
core   +1 more source

Opportunities, Challenges, and Fantasies in Lattice QCD [PDF]

, 2002
Some important problems in quantitative QCD will certainly yield to hard work and adequate investment of resources, others appear difficult but may be accessible, and still others will require essentially new ideas.
Wilczek, Frank
core   +2 more sources