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Aqueous Solutions of Algorithmic Problems: Emphasizing Knights on a 3 × 3 [chapter]

Tom Head, Xia Chen, Matthew J. Nichols, Masayuki Yamamura, Susannah Gal
2002 Lecture Notes in Computer Science  
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

Arno Förster, Lucas Visscher
2021 Frontiers in Chemistry  
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

Hideaki Takahashi, Hiroyuki Kambe, Akihiro Morita
2018 Journal of Chemical Physics  
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

A. Zuend, C. Marcolli, A. M. Booth, D. M. Lienhard, V. Soonsin, U. K. Krieger, D. O. Topping, G. McFiggans, T. Peter, J. H. Seinfeld
2011 Atmospheric Chemistry and Physics Discussions  
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

A. Zuend, C. Marcolli, A. M. Booth, D. M. Lienhard, V. Soonsin, U. K. Krieger, D. O. Topping, G. McFiggans, T. Peter, J. H. Seinfeld
2011 Atmospheric Chemistry and Physics  
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

Guangju Chen, Zongchao Jia
1999 Biophysical Journal  
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

Nick D. Austin, Nikolaos V. Sahinidis, Daniel W. Trahan
2016 Chemical engineering research & design  
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

Thorsten Langer, Sven Dupke, Hellmut Eckert, Samir F. Matar, Martin Winter, Rainer Pöttgen
2012 Solid State Sciences  
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

A. Gafni, R.L. Modlin, L. Brand
1975 Biophysical Journal  
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

J.J. van der Klink, H.B. Brom
2000 Progress in nuclear magnetic resonance spectroscopy  
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

Min-Kyu Song, Soojin Park, Faisal M. Alamgir, Jaephil Cho, Meilin Liu
2011 Materials science & engineering. R, Reports  
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

Satya Prakash, Meenakshi Malhotra
2008 Drug Target Insights  
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

Kristy L. Kounovsky-Shafer, Juan P. Hernández-Ortiz, Kyubong Jo, Theo Odijk, Juan J. de Pablo, David C. Schwartz
2013 Macromolecules  
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

H.A. Stone, A.D. Stroock, A. Ajdari
2004 Annual Review of Fluid Mechanics  
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

C. J. Zeissler, L. P. G. Forsley, R. M. Lindstrom, S. Newsome, A. Kirk, P. A. Mosier-Boss
2012 Journal of Radioanalytical and Nuclear Chemistry  
(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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