bluuebunny/crossref_metadata_2025_split huggingface dataset:
Implementation intentions as goal primes: Boosting self‐control in tempting environments
Authors: van Koningsbruggen Guido M. , Stroebe Wolfgang , Papies Esther K. , Aarts Henk 
Published: May 2011

AbstractPeople often forget their long‐term strivings because their environment confronts them with attractive temptations. Previous research suggests that self‐control failures can be prevented by reminding people of their higher‐order goal. Therefore, we hypothesized that using implementation intentions as a tool to directly re‐activate people's higher‐order goal in tempting situations would effectively enhance self‐control. We tested this in the domain of dieting behavior. Results demonstrated that this specific planning strategy activated the dieting goal for unsuccessful dieters when exposed to tempting food cues (Study 1) and reduced their consumption of calorically dense food across 2 weeks (Study 2) compared to those in control conditions. This suggests that preparing people to think of their higher‐order goal when tempted can be used to protect ongoing goal striving. Appealing to higher‐order goals potentially makes implementation intentions flexible instruments of self‐regulation as this should trigger motivated behavior to reach goals and initiate various goal‐instrumental actions. Copyright © 2011 John Wiley & Sons, Ltd.
Theoretical Treatment of a Cathodic Stripping Mechanism of an Insoluble Salt Coupled with a Chemical Reaction in Conditions of Square Wave Voltammetry. Application to 6‐Mercaptopurine‐9‐D‐Riboside in the Presence of Ni(II)
Authors: Mirčeski Valentin , Guziejewski Dariusz , Ciesielski Witold 
Published: May 2011

AbstractCathodic stripping mechanism of an insoluble salt coupled with a homogenous chemical reaction is considered both theoretically and experimentally under conditions of square‐wave voltammetry. For the mercury electrode in aqueous solution, the electrode reaction is described as L(aq)+Hg(l)=HgL(s)+2e−, where L(aq) is the reactive ligand that forms a sparingly soluble compound HgL(s). The electrode reaction is coupled with a homogenous, first‐order chemical reaction, A(aq)=L(aq). Theoretical predictions are confirmed by experiments with 6‐mercaptopurine‐9‐D‐riboside in the presence of nickel(II) ions.
N‐(3,4‐Dihydroxyphenethyl)‐3,5‐dinitrobenzamide‐Modified Multiwall Carbon Nanotubes Paste Electrode as a Novel Sensor for Simultaneous Determination of Penicillamine, Uric acid, and Tryptophan
Authors: Ensafi Ali A. , Karimi‐Maleh Hassan , Mallakpour Shadpour 
Published: May 2011

AbstractN‐(3,4‐dihydroxyphenethyl)‐3,5‐dinitrobenzamide modified multiwall carbon nanotubes paste electrode was used as a voltammetric sensor for oxidation of penicillamine (PA), uric acid (UA) and tryptophan (TP). In a mixture of PA, UA and TP, those voltammograms were well separated from each other with potential differences of 300, 610, and 310 mV, respectively. The peak currents were linearly dependent on PA, UA and TP concentrations in the range of 0.05–300, 5–420, and 1.0–400 µmol L−1, with detection limits of 0.021, 2.0, and 0.82 µmol L−1, respectively. The modified electrode was used for the determination of those compounds in real samples.
Solid‐State Electrochemistry and Electrochemiluminescence of Porous Thin Film of [(2,2′‐Bipyridyl)(4‐(2‐pyrrol‐1‐ylethyl)‐4′‐methyl‐2,2′‐bipyridyl)2]ruthenium(II) Monomer Precipitation
Authors: Ding Shou‐Nian , Zhu Wei , Shan Dan , Wan Neng , Sun Yue‐Ming , Cosnier Serge 
Published: May 2011

AbstractA novel fluorescent porous thin film based on the precipitation of the [(2,2′‐bipyridyl)(4‐(2‐pyrrol‐1‐ylethyl)‐4′‐methyl‐2,2′‐bipyridyl)2]ruthenium(II) (BF4)2 complex (pyr‐Ru) was fabricated by easily spreading 2 µL of pyr‐Ru (1 mM in acetonitrile solution) onto the surface of a platinum electrode and drying it in ambient conditions. The morphology of the resulting pyr‐Ru thin film was characterized by scanning electron microscopy (SEM) and fluorescence microscopy. The coating exhibits fluorescent properties of the ruthenium complex and a porous structure with pore diameters of micrometers. The solid‐state electrochemistry and electrochemiluminescence behaviors of the porous pyr‐Ru thin film were investigated in aqueous solution by cyclic voltammetry and step potential.
Electrochemical Sensor Based on Oxidation of 2,8‐Dihydroxyadenine to Monitor DNA Damage in Calf Thymus DNA
Authors: Goyal Rajendra N. , Chatterjee Sanghamitra , Rana Anoop Raj Singh 
Published: May 2011

AbstractA novel and reliable direct electrochemical method has been established to monitor DNA damage in acid hydrolyzed calf thymus DNA, based on the determination of 2,8‐dihydroxyadenine (2,8‐DHA). A single‐wall carbon nanotubes (SWCNT) modified edge plane pyrolytic graphite electrode (EPPGE) has been used as a sensor to monitor the DNA damage. 2,8‐DHA the main in vivo adenine oxidation product undergoes oxidation at ∼395 mV at SWCNT modified EPPGE using square wave voltammetry (SWV). The sensor exhibits potent and persistent electron‐mediating behavior. A well‐defined oxidation peak for the oxidation of 2,8‐DHA was observed at modified electrode with lowering of peak potential and increase in peak current as compared to bare EPPGE. At optimal experimental conditions, the catalytic oxidative peak current was responsive with the 2,8‐DHA concentrations ranging from 0.05 nM to 100 nM. The detection limit was 3.8×10−11 M and limit of quantification was 1.27×10−10 M. The modified electrode exhibited high stability and reproducibility.
Electrokinetic transport through nanochannels
Authors: Movahed Saeid , Li Dongqing 
Published: May 2011

AbstractThis article presents a numerical study of the electrokinetic transport phenomena (electroosmosis and electrophoresis) in a three‐dimensional nanochannel with a circular cross‐section. Due to the nanometer dimensions, the Boltzmann distribution of the ions is not valid in the nanochannels. Therefore, the conventional theories of electrokinetic flow through the microchannels such as Poisson–Boltzmann equation and Helmholtz–Smoluchowski slip velocity approach are no longer applicable. In the current study, a set of coupled partial differential equations including Poisson–Nernst–Plank equation, Navier–Stokes, and continuity equations is solved to find the electric potential field, ionic concentration field, and the velocity field in the three‐dimensional nanochannel. The effects of surface electric charge and the radius of nanochannel on the electric potential, liquid flow, and ionic transport are investigated. Unlike the microchannels, the electric potential field, ionic concentration field, and velocity field are strongly size‐dependent in nanochannels. The electric potential gradient along the nanochannel also depends on the surface electric charge of the nanochannel. More counter ions than the coions are transported through the nanochannel. The ionic concentration enrichment at the entrance and the exit of the nanochannel is completely evident from the simulation results. The study also shows that the flow velocity in the nanochannel is higher when the surface electric charge is stronger or the radius of the nanochannel is larger.
Semi‐automatic porting of a large‐scale Fortran CFD code to GPUs
Authors: Corrigan Andrew , Camelli Fernando , Löhner Rainald , Mut Fernando 
Published: May 2011

SUMMARYThe development of automatic techniques to port a substantial portion of FEFLO, a general‐purpose legacy CFD code operating on unstructured grids, to run on GPUs is described. FEFLO is a typical adaptive, edge‐based finite element code for the solution of compressible and incompressible flows, which is primarily written in Fortran 77 and has previously been ported to vector, shared memory parallel and distributed memory parallel machines. Owing to the large size of FEFLO and the likelihood of human error in porting, as well as the desire for continued development within a single codebase, a specialized Python script, based on FParser (Int. J. Comput. Sci. Eng. 2009; 4:296–305), was written to perform automated translation from the OpenMP‐parallelized edge and point loops to GPU kernels implemented in CUDA, along with GPU memory management. The results of verification benchmarks and performance indicate that performances achieved by such a translator can rival those of codes rewritten by specialists. The approach should be of general interest, as how best to run on GPUs is being presently considered for many so‐called legacy codes. Copyright © 2011 John Wiley & Sons, Ltd.
Stereomutation of a diastereomeric pair of 10‐P‐5 hydroxyphosphoranes
Authors: Kojima Satoshi , Nakamoto Masaaki , Matsukawa Shiro , Akiba Kin‐ya 
Published: May 2011

AbstractThe stereomutation rates between a pair of stable diastereomeric hydroxyphosphoranes (2c‐exo and 2c‐endo) were measured by monitoring the change in the relative diastereomeric ratios and by 19F NMR magnetization transfer. Analysis of the data gave averaged kinetic parameters of ΔH≠ = 15.7 kcal mol−1; ΔS ≠ = −19.3 eu; ΔG≠298 = 21.4 kcal mol−1 for interconversion in toluene‐d8 and ΔH≠ = 18.9 kcal mol−1; ΔS≠ = 4.8 eu; ΔG≠298 = 20.4 kcal mol−1 for that in pyridine. These results suggested that the ring‐opening of 2c to yield a phosphinate occurred and that the process involving the attack of the hydroxy group of this phosphinate to the phosphorus atom from the side opposite of a carbon atom was the rate‐determining step. X‐ray crystallographic analysis of their symmetric analog 2b was also carried out. © 2011 Wiley Periodicals, Inc. Heteroatom Chem 22:491–499, 2011; View this article online at wileyonlinelibrary.com. DOI 10.1002/hc.20712
Synthesis and structure of peri‐substituted boron/pnictogen naphthalene derivatives
Authors: Wade Casey R. , Saber Mohamed R. , Gabbaï François P. 
Published: May 2011

AbstractThe reaction of tetrakis(thf)lithium dimesityl‐1,8‐naphthalenediylborate with either Ph2 SbCl or Ph2BiCl afforded 1‐(diphenylantimony)‐8‐(dimesitylboron)naphthalenediyl (1) and 1‐(diphenylbismuth)‐8‐(dimesitylboron) naphthalenediyl (2). These unprecedented boron/antimony and boron/bismuth derivatives have been characterized by multinuclear NMR spectroscopy, elemental analysis, and X‐ray single‐crystal analysis. The latter reveals that the 1,8‐naphthalenediyl backbone enforces short E→B (E = Sb, Bi) distances of 3.216 Å for 1 and 3.330 Å for 2. Natural bond order studies indicate that these short contacts are associated to lp(E)→p(B) interactions, which contribute to the stability of the compounds by 8.65 kcal/mol−1 in the case of 1 and 6.32 kcal/mol−1 in the case of 2. © 2011 Wiley Periodicals, Inc. Heteroatom Chem 22:500–505, 2011; View this article online at wileyonlinelibrary.com. DOI 10.1002/hc.20713
Radical addition reaction of bis(naphth‐1,8‐diyl‐8‐oxy)hydrophosphorane to olefins
Authors: Kajiyama Kazumasa , Itou Daisuke , Hazama Yuki , Yamamoto Yusuke , Miyamoto Takeshi K. 
Published: May 2011

AbstractIn the presence of 1,1′‐azobis(cyclohexanecarbonitrile) (ACHCN), the reaction of bis(naphth‐1,8‐diyl‐8‐oxy)hydrophosphorane with an equimolar amount of terminal and internal olefins gave the corresponding alkylphosphoranes. In the reactions with styrene and methyl acrylate, 2:1 olefin–hydrophosphorane adducts were obtained as a minor product. The reactions with terminal olefins were entirely regioselective and more efficient than those with internal olefins. In the absence of ACHCN, the radical addition reaction of the hydrophosphorane to terminal and internal olefins could also proceed slowly. © 2011 Wiley Periodicals, Inc. Heteroatom Chem 22:538–544, 2011; View this article online at wileyonlinelibrary.com. DOI 10.1002/hc.20719
Structure and dynamic behavior of neutral hexacoordinate antimony compounds with intramolecular coordination
Authors: Yamamichi Hideaki , Matsukawa Shiro , Kojima Satoshi , Ando Kaori , Yamamoto Yohsuke 
Published: May 2011

AbstractNeutral hexacoordinate organoantimony compounds LSb(Xyl)C6H4 (o‐Y) [L = tridentate ligand; Xyl = C6H3 (3,5‐Me2); Y = CH2 OMe (4), CH2 NMe2 (5), and 2‐pyridyl (6)] with intramolecular coordination were synthesized. Single crystal X‐ray crystallography revealed that the donor atom (N or O) of 4–6 was coordinated trans to one of the two carbon atoms of the tridentate ligand. Variable temperature (VT) NMR measurements of compounds 4 and 5 indicated that the stereomutations proceeded via dissociation of the Sb‐donor (N or O) bond followed by SbC bond rotation. Compound 4 was found to have a stereomutation barrier of ca. 12 kcal mol−1. In the case of 5, dissociation of the SbN bond was found to be distinguishable from the stereomutation. Energies of SbN dissociation 5 and interconversion of enantiomers were estimated to be ca. 15 and ca. 19 kcal mol−1, respectively, from the VT‐NMR measurements. © 2011 Wiley Periodicals, Inc. Heteroatom Chem 22:553–561, 2011; View this article online at wileyonlinelibrary.com. DOI 10.1002/hc.20721
Hippocampal context processing is critical for interference free recall of odor memories in rats
Authors: Butterly Dan A. , Petroccione Maurice A. , Smith David M. 
Published: May 2011

AbstractInterference is a critical problem for memory systems and a primary cause of retrieval failure. One strategy for minimizing interference is to associate the items to be remembered with the context in which they were learned. For example, human subjects who learn two lists of words in separate contexts experience less interference and better recall than subjects who learn both lists in the same context. The hippocampus has long been known to be involved in processing contextual information and recent studies have shown that hippocampal neurons exhibit context‐unique firing patterns that could serve as a neural representation of the context. These observations suggest that hippocampal context processing may play a critical role in overcoming interference. To test this hypothesis, we adapted the context based list learning procedure for use with rats. Control rats and rats given temporary lesions of the hippocampus were trained on two lists of eight odor pairs, either in the same context or in different contexts. To induce interference, some of the odors appeared on both lists with their predictive value reversed. As with human subjects, rats that learned the two lists in different contexts performed significantly better than rats that learned the lists in the same context. However, hippocampal lesions completely abolished this contextual learning advantage. We also trained rats on a low interference version of the task by using lists that did not contain any common items. Interestingly, rats with hippocampal lesions were entirely unimpaired when the learning situation did not involve high levels of interference. These findings are consistent with the idea that the hippocampus encodes contexts and further suggest that hippocampal context coding is beneficial because it provides a means of overcoming interference. © 2011 Wiley‐Liss, Inc.
Methylation of zebularine investigated using density functional theory calculations
Authors: Selvam Lalitha , Chen Fang Fang , Wang Feng 
Published: May 2011

AbstractDeoxyribonucleic acid (DNA) methylation is an epigenetic phenomenon, which adds methyl groups into DNA. This study reveals methylation of a nucleoside antibiotic drug 1‐(β‐D‐ribofuranosyl)‐2‐pyrimidinone (zebularine or zeb) with respect to its methylated analog, 1‐(β‐D‐ribofuranosyl)‐5‐methyl‐2‐pyrimidinone (d5) using density functional theory calculations in valence electronic space. Very similar infrared spectra suggest that zeb and d5 do not differ by types of the chemical bonds, but distinctly different Raman spectra of the nucleoside pair reveal that the impact caused by methylation of zeb can be significant. Further valence orbital‐based information details on valence electronic structural changes caused by methylation of zebularine. Frontier orbitals in momentum space and position space of the molecules respond differently to methylation. Based on the additional methyl electron density concentration in d5, orbitals affected by the methyl moiety are classified into primary and secondary contributors. Primary methyl contributions include MO8 (57a), MO18 (47a), and MO37 (28a) of d5, which concentrates on methyl and the base moieties, suggest certain connection to their Frontier orbitals. The primary and secondary methyl affected orbitals provide useful information on chemical bonding mechanism of the methylation in zebularine. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Variational transition‐state theory study of the rate constant of the DMS·OH scavenging reaction by O2
Authors: RamíRez‐Anguita Juan M. , González‐Lafont àngels , Lluch José M. 
Published: May 2011

AbstractThe chemical tropospheric dimethyl sulfide (DMS, CH3SCH3) degradation involves several steps highly dependent on the environmental conditions. So, intensive efforts have been devoted during the last years to enhance the understanding of the DMS oxidation mechanism under different conditions. The reaction of DMS with OH is considered to be the most relevant process that initiates the whole oxidation process. The experimental observations have been explained by a two‐channel mechanism consisting of a H‐abstraction process leading to CH3S(O)CH3 and HO2 and an addition reaction leading to the DMS·OH adduct. In the presence of O2, the DMS·OH adduct is competitively scavenged increasing the contribution of the addition channel to the overall DMS oxidation. Recent experimental measurements have determined from a global fit that the rate constant of this scavenging process is independent of pressure and temperature but this rate constant cannot be directly measured. In this article, a variational transition‐state theory calculation of the low‐ and high‐pressure rate constants for the reaction between DMS·OH and O2 has been carried out as a function of temperature. Our proposal is that the slight temperature dependence of the scavenging rate constant can only be explained if the H‐abstraction bottleneck is preceded by a dynamical bottleneck corresponding to the association process between the DMS·OH adduct and the O2 molecule. The agreement between the low‐pressure and high‐pressure rate constants confirms the experimental observations. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Dipole preserving and polarization consistent charges
Authors: Zhang Peng , Bao Peng , Gao Jiali 
Published: May 2011

AbstractA method for estimating dipole preserving and polarization consistent (DPPC) charges is described, which reproduces exactly the molecular dipole moment as well as the local, atomic hybridization dipoles determined from the corresponding wave function and can yield accurate molecular polarization. The method is based on a model described by Thole and van Duijnen and a new feature is introduced to treat molecular polarization. Thus, the DPPC method offers a convenient procedure to describe molecular polarization in applications using semiempirical models and ab initio molecular orbital theory with relatively small basis functions such as 6‐31+G(d,p) or without inclusion of electron correlation; these methods tend to underestimate molecular polarizability. The trends of the DPPC partial atomic charges are found to be in good accord with those of the CM2 model, a class IV charge analysis method that has been used in a variety of applications. The DPPC method is illustrated to mimic the correct molecular polarizability in a water dimer test case and in water‐halide ion complexes using the explicit polarization (X‐Pol) potential with the Austin model 1 Hamiltonian. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Fast docking using the CHARMM force field with EADock DSS
Authors: Grosdidier Aurélien , Zoete Vincent , Michielin Olivier 
Published: May 2011

AbstractThe prediction of binding modes (BMs) occurring between a small molecule and a target protein of biological interest has become of great importance for drug development. The overwhelming diversity of needs leaves room for docking approaches addressing specific problems. Nowadays, the universe of docking software ranges from fast and user friendly programs to algorithmically flexible and accurate approaches. EADock2 is an example of the latter. Its multiobjective scoring function was designed around the CHARMM22 force field and the FACTS solvation model. However, the major drawback of such a software design lies in its computational cost. EADock dihedral space sampling (DSS) is built on the most efficient features of EADock2, namely its hybrid sampling engine and multiobjective scoring function. Its performance is equivalent to that of EADock2 for drug‐like ligands, while the CPU time required has been reduced by several orders of magnitude. This huge improvement was achieved through a combination of several innovative features including an automatic bias of the sampling toward putative binding sites, and a very efficient tree‐based DSS algorithm. When the top‐scoring prediction is considered, 57% of BMs of a test set of 251 complexes were reproduced within 2 Å RMSD to the crystal structure. Up to 70% were reproduced when considering the five top scoring predictions. The success rate is lower in cross‐docking assays but remains comparable with that of the latest version of AutoDock that accounts for the protein flexibility. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Role of nonlocal exchange in molecular crystals: The case of two proton‐ordered phases of ice
Authors: Labat Frédéric , Pouchan Claude , Adamo Carlo , Scuseria Gustavo E. 
Published: May 2011

AbstractWe present a periodic density functional theory investigation of twoproton‐ordered phases of ice. Their equilibrium lattice parameters,relative stabilities, formation energies, and densities of states havebeen evaluated. Nine exchange‐correlation functionals, representativeof the generalized gradient approximation (GGA), global hybrids,range‐separated hybrids, meta‐GGA, and hybrid meta‐GGA families havebeen taken into account, considering two oxygen basis sets. Althoughthe hydrogen‐bond network of ice is well reproduced at the B3LYP,M06‐L, or LC‐ wPBE levels, formation energies are only correctlyevaluated with the two former functionals. Band gaps on the other handare only quantitatively reproduced at the B3LYP level. These resultsindicate that this last functional, a de facto reference formolecular calculations, gives in average the most accurate results forthe considered ice properties. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Acceleration of a QM/MM‐QMC simulation using GPU
Authors: Uejima Yutaka , Terashima Tomoharu , Maezono Ryo 
Published: May 2011

AbstractWe accelerated an ab initio molecular QMC calculation by using GPGPU. Only the bottle‐neck part of the calculation is replaced by CUDA subroutine and performed on GPU. The performance on a (single core CPU + GPU) is compared with that on a (single core CPU with double precision), getting 23.6 (11.0) times faster calculations in single (double) precision treatments on GPU. The energy deviation caused by the single precision treatment was found to be within the accuracy required in the calculation, ∼10−5 hartree. The accelerated computational nodes mounting GPU are combined to form a hybrid MPI cluster on which we confirmed the performance linearly scales to the number of nodes. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011