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Aqueous Solutions of Algorithmic Problems: Emphasizing Knights on a 3 × 3
[chapter]
2002
Lecture Notes in Computer Science
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Emphasis will be placed on the aqueous approach, now in progress, to the problem of producing the set of all patterns in which knights can be placed on a 3 X 3 chessboard with no knight attacking another ...
A pattern for performing several DNA computations is outlined using the aqueous approach, the essence of which is writing on molecules dissolved in water. ...
The concept of aqueous computing developed from a study of [OKLL'97] with encouragement from P. Kaplan. ...
doi:10.1007/3-540-48017-x_18
fatcat:xsul44vfavdzhinhsan6ozakkq
Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules
2021
Frontiers in Chemistry
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4 days on a single compute node with 16 cores. ...
We use an efficient algorithm for the evaluation of the self-energy in imaginary time, from which a static non-local exchange-correlation potential is calculated via analytical continuation. ...
The self-energy can then be decomposed into a static and dynamic part Σ(ω) Σ x + (G 0 * W0 )(ω) Σ x + Σ c (ω). (11) Σ x is the Fock exchange potential, V qsGW x Σ x , and following Kotani et al. (2007 ...
doi:10.3389/fchem.2021.736591
pmid:34540804
pmcid:PMC8446457
fatcat:xiofxdufqvaxzfcjx2gantjtb4
A simple and effective solution to the constrained QM/MM simulations
2018
Journal of Chemical Physics
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We applied the QM/MM-BCC method to a hydronium ion in aqueous solution to construct the radial distribution function(RDF) of the solvent around the solute. ...
of the electronic polarization of the solute. ...
We consider here the solvation of a hydronium ion into an aqueous solution. ...
doi:10.1063/1.5019874
pmid:29626868
fatcat:k667nuh5prbj7gzl3tafb7pszq
New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups
2011
Atmospheric Chemistry and Physics Discussions
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PA00P2 126227, by ETH Research Grant ETH-0210-1, and by the Competence Center Environment and Sustainability of the ETH Domain (CCES) project IMBALANCE. ...
After testing different global optimization algorithms with practical phase separation and parameter optimization problems, we have formulated a combination of algorithms to solve the parameter optimization ...
Q c,c ,a , as the corresponding interaction parameters have been determined on the basis of (organic-free) aqueous electrolyte solutions. ...
doi:10.5194/acpd-11-15297-2011
fatcat:r5y6xoz6w5btfmbqxewk4yswtm
New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups
2011
Atmospheric Chemistry and Physics
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The challenging parameter optimization problem is solved with a novel combination of powerful global minimization algorithms. ...
AIOMFAC combines a Pitzer-like electrolyte solution model with a UNIFAC-based group-contribution approach and explicitly accounts for interactions between organic functional groups and inorganic ions. ...
PA00P2 126227, by ETH Research Grant ETH-0210-1, and by the Competence Center Environment and Sustainability of the ETH Domain (CCES) project IMBALANCE. ...
doi:10.5194/acp-11-9155-2011
fatcat:yx22tsukzjbftlri3sb4rlix5m
Ice-Binding Surface of Fish Type III Antifreeze
1999
Biophysical Journal
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Using a high-resolution x-ray structure of fish type III AFP as a model, we calculated the ice-binding interaction energy of 11 surface patches chosen to cover the entire surface of the protein. ...
The enlargement mainly results from the inclusion of peripheral hydrophobic residues and K61. ...
This work was supported by a grant from the Medical Research Council of Canada to ZJ. ...
doi:10.1016/s0006-3495(99)77008-6
pmid:10465771
pmcid:PMC1300448
fatcat:ms2pzrcd4ja7lipmcjk4t4reom
Computer-aided molecular design: An introduction and review of tools, applications, and solution techniques
2016
Chemical engineering research & design
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2017 pre-print arXiv:1701.03978v1 fatcat:k4xw66ghm5ffdcwrrwqjj5irmq
Next, we present general optimization formulations for various forms of the CAMD problem. ...
The methods discussed in this article are (1) group contribution methods, (2) topological indices, and (3) signature descriptors. ...
The potential applications of CAMD are numerous, and the field is poised to play an integral role in the development of the chemical and biochemical technologies of the not-so-distant future. ...
doi:10.1016/j.cherd.2016.10.014
fatcat:ds32mv73wfgmtjpllpek6lzk6q
7Li and 29Si solid state NMR and chemical bonding of La2Li2Si3
2012
Solid State Sciences
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La 2 Li 2 Si 3 was characterized by powder and single crystal X-ray diffraction: Ce 2 Li 2 Ge 3 type, Cmcm, a ¼ 450.03(8), b ¼ 1880.3(4), c ¼ 689.6(1) pm, wR2 ¼ 0.0178, 597 F 2 values, and 26 parameters ...
Electronic structure calculations show a trend in this direction based on a charge density analysis with large electron localization around the Si1eSi1 chains. ...
S.D. acknowledges a personal fellowship from the Fond der Chemischen Industrie. ...
doi:10.1016/j.solidstatesciences.2011.12.012
fatcat:stvjoto2ergy7jwiomclkxuv6i
Analysis of fluorescence decay curves by means of the Laplace transformation
1975
Biophysical Journal
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A computational procedure is described for the analysis of fluorescence decay data convolved with a lamp flash of finite width. ...
The method was tested by the analysis of real and simulated data. The accuracy of the analysis depends on the degree of correlation among the parameters. ...
Some of the problems involved have been discussed by Knight and Selinger (23) . ...
doi:10.1016/s0006-3495(75)85817-6
pmid:1122338
pmcid:PMC1334623
fatcat:3dxr23jdsbayne77mbyxgrnqjq
NMR in metals, metal particles and metal cluster compounds
2000
Progress in nuclear magnetic resonance spectroscopy
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Its NMR has been reported in only one nonmetallic system, two aqueous solutions of hexachloropalladate [92] , with an average ratio of frequency to field of ν/B = 1.9525 MHz T −1 . ...
These clusters are prepared by slowly evaporating a solution of aluminum iodide in a solvent mixture of toluene and diethylether added to a solution of base-free LiN(SiMe 3 ) 2 [201] . ...
doi:10.1016/s0079-6565(99)00020-5
fatcat:x7xkbmetbzhuni6555vx3iriay
Nanostructured electrodes for lithium-ion and lithium-air batteries: the latest developments, challenges, and perspectives
2011
Materials science & engineering. R, Reports
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They demonstrated the successful operation of aqueous Li-air batteries using Cu plate as counter electrode in contact with 1 M LiNO 3 solution. ...
PCA is based on the singular value decomposition (SVD) algorithm in linear algebra. ...
doi:10.1016/j.mser.2011.06.001
fatcat:huknipvlzbfbtpav3tbmeub5bm
Recent Advancements in Targeted Delivery of Therapeutic Molecules in Neurodegenerative Disease–-Spinocerebellar Ataxia–-Opportunities and Challenges
2008
Drug Target Insights
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This approach emphasizes on suppressing the expression of the diseased gene at mRNA level. However, there is a limitation in delivery of siRNA to the target site. ...
This review discusses the latest upcoming technologies in the fi eld that focus on a number of nonviral nanocarriers for targeted delivery. ...
Acknowledgements We acknowledge the Canadian Institute of Health Research (CIHR) grant to S. Prakash. We also acknowledge support of McGill Faculty of Medicine Postgraduate Scholarship to M. ...
doi:10.4137/dti.s378
fatcat:ye5v5fafdvhxdccqqxg53c7yfa
Presentation of Large DNA Molecules for Analysis as Nanoconfined Dumbbells
2013
Macromolecules
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Our approach relies on the formation of DNA dumbbells, where large segments of the molecules remain outside the nanoslits used to confine them. ...
Accordingly, a molecular model is proposed to describe the conformation and dynamics of the DNA molecules within the nanoslits; a Langevin description of the polymer dynamics is adopted in which hydrodynamic ...
Acknowledgments We thank Artak Isoyan, Anphong Ho, Quinn Leonard (Synchrotron Radiation Center, University of Wisconsin-Madison), Konstantinos Potamousis, Shiguo Zhou, and Tim Schramm; Thomas Knight for ...
doi:10.1021/ma400926h
pmid:24683272
pmcid:PMC3964590
fatcat:tjf74rwtmveitnwwbwyziyaysu
ENGINEERING FLOWS IN SMALL DEVICES
2004
Annual Review of Fluid Mechanics
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These circumstances lead to interesting variants of well-studied fluid dynamical problems and some new fluid responses. ...
We provide an overview of flows in microdevices with focus on electrokinetics, mixing and dispersion, and multiphase flows. ...
(a) Schematic diagrams of the channel geometry (Ismagilov et al. 2000) . The solution on the right contains a calcium-dependent fluorophore, Fluo-3. The solution on the left contains calcium. ...
doi:10.1146/annurev.fluid.36.050802.122124
fatcat:6k2bivwevjd5pakf2nyhbhpt5q
Radio-microanalytical particle measurements method and application to Fukushima aerosols collected in Japan
2012
Journal of Radioanalytical and Nuclear Chemistry
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(e.g., Tc(IV)O 2 insoluble versus Tc(VII)O 4 aqueous). ...
A new production method has, therefore, been developed that uses the Cd-116(α,3n) reaction with a 47 MeV alpha beam striking an electroplated Cd-116 target. ...
We developed a solution target method for production of 89 Zr by proton bombardment of aqueous solutions of yttrium salts. ...
doi:10.1007/s10967-012-2135-x
fatcat:cz3ajo7rl5hqxnlhyvxx5ltp6y
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