Results 401  450 of 1202  
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Aragones J L   2013
In this work, we describe a procedure to evaluate the free energy of molecular solids with the GROMACS molecular dynamics package. The free energy is calculated using the Einstein molecule method that can be regarded as a small modification of the Einstein crystal method. Here, the position and orientation of ...


Hoy Erik P   2013
Lowrank spectral expansion and tensor hypercontraction are two promising techniques for reducing the size of the twoelectron excitation tensor by factorizing it into products of smaller tensors. Both methods can potentially realize an O(r(4)) quantum chemistry method where r is the number of oneelectron orbitals. We compare the two factorizations ...


Walther Christian F J   2013
Quantized Liquid DensityFunctional Theory (QLDFT) [S. Patchkovskii and T. Heine, Phys. Rev. E 80, 031603 (2009)], a method developed to assess the adsorption of gas molecules in porous nanomaterials, is reformulated within the grand canonical ensemble. With the grand potential it is possible to compare directly external and internal thermodynamic ...


Hermes Matthew R   2013
Secondorder manybody perturbation theories for anharmonic vibrational frequencies and zeropoint energies of molecules are formulated, implemented, and tested. They solve the vibrational Dyson equation selfconsistently by taking into account the frequency dependence of the Dyson selfenergy in the diagonal approximation, which is expanded in a diagrammatic perturbation series up to ...


Xiao Yunlong   2013
The relativistic molecular Hamiltonian written in the bodyfixed frame of reference is the basis for highprecision calculations of spectroscopic parameters involving nuclear vibrations and/or rotations. Such a Hamiltonian that describes electrons fully relativistically and nuclei quasirelativistically is just developed for semirigid nonlinear molecules [Y. Xiao and W. Liu, J. Chem. ...


Golschleger I U   2013
We present the moving picture of a molecular bond, in phasespace, in realtime, at resolution limited by quantum uncertainty. The images are tomographically reconstructed Wigner distribution functions (WDF) obtained from fourwave mixing measurements on Br2doped ice. The WDF completely characterizes the dissipative quantum evolution of the system, which despite coupling ...


Tecmer Paweł   2013
We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2](2+) and [UO2](+) model systems as well as the larger U(VI)O2(saldien) complex. In addition, the triples contribution within the EOMCCSDT and CREOMCCSD(T) (completely renormalized EOMCCSD with noniterative triples) approaches for ...


Wang Lecheng   2013
A sixdimensional ab initio potential energy surface (PES) for H2N2O which explicitly includes the symmetric and asymmetric vibrational coordinates Q1 and Q3 of N2O is calculated at the coupledcluster singles and doubles with noniterative inclusion of connected triple level using an augmented correlationconsistent polarizedvalence quadruplezeta basis set together with midpoint ...


Han Jiao   2013
Delocalized excitons in elementary linear J aggregates of twolevel molecules absorb a photon into the lowenergy edge of an exciton band. Absorption of a second photon is blueshifted as the lowest energy state is occupied. This setup of states leads to a doublepeak feature in a set of two dimensional ...


Yuan H K   2013
Complementary to the recent experimental finding that the orbital magnetic moment is strongly quenched in small Fe clusters [M. Niemeyer, K. Hirsch, V. ZamudioBayer, A. Langenberg, M. Vogel, M. Kossick, C. Ebrecht, K. Egashira, A. Terasaki, T. Möller, B. v. Issendorff, and J. T. Lau, Phys. Rev. Lett. 108, 057201 ...


Thompson James O F   2013
Timeresolved photoelectron imaging was used to investigate the relaxation dynamics of electronically excited aniline in the gasphase following ultraviolet irradiation in the 273266 nm region. We find that at all wavelengths studied, excitation is predominantly to the longlived (>1 ns) S1(ππ(∗)) state, which exhibits ultrafast intramolecular vibrational redistribution on a ...


Ibraguimova L B   2013
The oxygen absorbance was studied at wavelengths 200270 nm in SchumannRunge system behind the front of a strong shock wave. Using these data, the vibrational temperature Tv behind the front of shock waves was measured at temperatures 400010 800 K in undiluted oxygen. Determination of Tv was based on the measurements ...


Accary JB   2013
We investigate the effect of the isomerization rate f on the microscopic mechanisms at the origin of the massive mass transport found in glassformers doped with isomerizing azobenzene molecules that result in surface relief gratings formation. To this end we simulate the isomerization of dispersed probe molecules embedded into a ...


Willey T M   2013
Phthalocyanines, a class of macrocyclic, square planar molecules, are extensively studied as semiconductor materials for chemical sensors, dyesensitized solar cells, and other applications. In this study, we use angular dependent nearedge xray absorption fine structure (NEXAFS) spectroscopy as a quantitative probe of the orientation and electronic structure of H2, Fe, ...


Liu ChunSheng   2013
Unlike on hexagonal graphene where Li atoms tend to cluster, using density functional theory, we demonstrate that Li atoms remain isolated on tetrasymmetrical T graphene due to a nonuniform charge distribution in T graphene. Furthermore, we examine the adsorption of several common gas molecules and find that Lidecorated T graphene ...


Yamamoto Daigo   2013
Most of the current studies on nano∕microscale motors to generate regular motion have adapted the strategy to fabricate a composite with different materials. In this paper, we report that a simple object solely made of platinum generates regular motion driven by a catalytic chemical reaction with hydrogen peroxide. Depending on ...


D'Adamo Giuseppe   2013
We extend our previously developed coarsegraining strategy for linear polymers with a tunable number n of effective atoms (blobs) per chain [G. D'Adamo et al., J. Chem. Phys. 137, 024901 (2012)] to polymer systems in thermal crossover between the goodsolvent and the θ regimes. We consider the thermal crossover in ...


Kampmann Tobias A   2013
We study the adsorption of semiflexible polymers such as polyelectrolytes or DNA on planar and curved substrates, e.g., spheres or washboard substrates via shortrange potentials using extensive Monte Carlo simulations, scaling arguments, and analytical transfer matrix techniques. We show that the adsorption threshold of stiff or semiflexible polymers on a ...


Ji JeongSeon   2013
Endoscopic band ligation (EBL) is the preferred endoscopic technique for the endoscopic treatment of acute esophageal variceal bleeding. EBL has also been used to treat nonvariceal bleeding. Recently, Han et al demonstrated that EBL can be a feasible and safe alternate technique for the management of iatrogenic gastric perforation especially ...


Steele Scott R   2013
Despite multiple efforts aimed at early detection through screening, colon cancer remains the third leading cause of cancerrelated deaths in the United States, with an estimated 51000 deaths during 2013 alone. The goal remains to identify and remove benign neoplastic polyps prior to becoming invasive cancers. Polypoid lesions of the ...


Coskun Mehmet   2013
To use microarraybased miRNA profiling of colonic mucosal biopsies from patients with ulcerative colitis (UC), Crohn's disease (CD), and controls in order to identify new potential miRNA biomarkers in inflammatory bowel disease. Colonic mucosal pinch biopsies from the descending part were obtained endoscopically from patients with active UC or CD, ...


Ishihara Ryu   2013
To investigate the reasons for the occurrence of the pinkcolor sign of iodineunstained lesions. In chromoendoscopy, the pinkcolor sign of iodineunstained lesions is recognized as useful for the diagnosis of esophageal squamous cell carcinoma. Patients with superficial esophageal neoplasms treated by endoscopic resection were included in the study. Areas of ...


Wang WenFei   2013
To investigate Krüppellike factor 8 (KLF8) expression in gastric cancer and its relationship with angiogenesis and prognosis of gastric cancer. One hundred and fiftyfour patients with gastric cancer who underwent successful curative resection were retrospectively enrolled in the study. Fifty tumoradjacent healthy gastric tissues (≥ 5 cm from the tumor ...


Will Uwe   2013
To investigate the clinical value of endoscopic papillectomy indicated by feasibility and safety of the procedure in various diseases of the papilla in a representative number of patients in a setting of daily clinical and endoscopic practice and care by means of a systematic prospective observational study. Through a defined ...


Principi Mariabeatrice   2013
To assess the safety and effect of the supplementation of a patented blend of dietary phytoestrogens and insoluble fibers on estrogen receptor (ER)β and biological parameters in sporadic colonic adenomas. A randomized, doubleblind placebocontrolled trial was performed. Patients scheduled to undergo surveillance colonoscopy for previous sporadic colonic adenomas were identified, ...


Katsaragakis Stylianos   2013
To present a new technique of endtoside, ducttomucosa pancreaticojejunostomy with seromuscular jejunal flap formation, and insertion of a silicone stent. We present an endtoside, ducttomucosa pancreaticojejunostomy with seromuscular jejunal flap formation, and the insertion of a silicone stent. This technique was performed in thirtytwo consecutive patients who underwent a pancreaticoduodenectomy ...


Lei JianYong   2013
Our study aimed to compare the results of liver transplantation (LT) and liver resection (LR) in patients with hepatocellular carcinoma (HCC) that met the Milan criteria after successful downstaging therapy. From February 2004 to August 2010, a consecutive series of 102 patients were diagnosed with advancedstage HCC that met the ...


Bettenworth Dominik   2013
We report on a 24yearold male patient with history of bloody diarrhea, abdominal pain and vomiting. Endoscopy revealed massive ulcerative discontinuous proctosigmoiditis with deep, sharply demarcated epithelial denudations and enterotoxigenic methicillinresistant Staphylococcus aureus (MRSA) was detected in mucosal biopsies. After treatment with linezolide and steroids, a significant amelioration of colitis ...


Ikeura Tsukasa   2013
Endoscopic retrograde cholangiopancreatography (ERCP) using a doubleballoon enteroscope (DBE) in patients with bowel reconstruction due to a previous abdominal surgery is now widely accepted. In particular, a short DBE, which has a 2.8mm working channel and 152cm working length, is useful for ERCP because of its good rotational and straightening ...


Ye MinFeng   2013
Hepatoid adenocarcinoma of the stomach (HAS) is a rare form of gastric cancer that has unique clinicopathological features and an extremely poor prognosis. Here, we report on three patients with suspected gastric cancer who were referred to our hospital. Gastrointestinal fiberscopy on the three patients revealed two lesions in the ...


Reisinger Kostan W   2013
The therapeutic potential of longterm ketotifen in irritable bowel syndrome and postoperative ileus is currently under investigation. Ambiguous results of prolonged postoperative ketotifen use on gastrointestinal passage have been found. The current data point at a hampered gastrointestinal transit after prolonged postoperative ketotifen use in a rodent ileus induction model. ...


Richardson Jeremy O   2013
A new method based on an extension of ringpolymer molecular dynamics is proposed for the calculation of thermal correlation functions in electronically nonadiabatic systems. The ringpolymer dynamics are performed using a continuousvariable representation of the electronic states within the mapping approach, such that the electronic and nuclear degrees of freedom ...


Sirjoosingh Andrew   2013
The nuclearelectronic orbital (NEO) method treats electrons and select nuclei quantum mechanically on the same level to extend beyond the BornOppenheimer approximation. Electronnucleus dynamical correlation has been found to be highly significant due to the attractive Coulomb interaction. The explicitly correlated HartreeFock (NEOXCHF) approach includes explicit electronnucleus correlation with Gaussiantype ...


Sirjoosingh Andrew   2013
In the application of the nuclearelectronic orbital (NEO) method to positronic systems, all electrons and the positron are treated quantum mechanically on the same level. Explicit electronpositron correlation can be included using Gaussiantype geminal functions within the variational selfconsistentfield procedure. In this paper, we apply the recently developed reduced explicitly ...


Kawamoto Shuhei   2013
A new method is proposed to estimate the bending rigidity of lipid membranes from molecular dynamics simulations. An external cylindrical guiding potential is used to impose a sinusoidal deformation to a planar membrane. The bending rigidity is obtained from the mean force acting on the cylinder by calibrating against a ...


Seino Junji   2013
In order to perform practical electron correlation calculations, the local unitary transformation (LUT) scheme at the spinfree infiniteorder DouglasKrollHess (IODKH) level [J. Seino and H. Nakai, J. Chem. Phys. 136, 244102 (2012); and ibid. 137, 144101 (2012)], which is based on the locality of relativistic effects, has been combined with ...


Ai BaoQuan   2013
Transport of the finite size spherical Brownian particles is investigated in confined narrow channels with varying crosssection width. Applying the FickJacobs approximation, we obtain the expressions of the particle current, the effective diffusion coefficient, and the coherence level of Brownian transport (the Péclet number). For the case of the biased ...


Gaur Abhijeet   2013
Xray absorption fine structure spectra of five copper(I) thiourea complexes [Cu4(thu)6 (NO3)4 (H2O)4] (1), [Cu4(thu)9 (NO3)4 (H2O)4] (2), [Cu2(thu)6 (SO4) H2O] (3), [Cu2(thu)5 (SO4) (H2O)3] (4), and [Cu(thu)Cl 0.5H2O] (5) have been investigated. Complexes 1 and 3 are supposed to have one type of copper centers in trigonal planar and ...


DenisAlpizar Otoniel   2013
A fourdimensional potential energy surface representing the interaction between He and hydrogen cyanide (HCN) subjected to bending vibrational motion is presented. Ab initio calculations were carried out at the coupledcluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruplezeta basis set and midbond ...


Ma Q   2013
Since it was developed in 1979, the RobertBonamy (RB) formalism has been widely used in calculating pressure broadened halfwidths and induced shifts for many molecular systems. However, this formalism contains several approximations whose applicability has not been thoroughly justified. One of them is that lines of interest are well isolated. ...


Kosumi Daisuke   2013
Ultrafast excitedstate dynamics of the photosynthetic pigment (Mg)bacteriochlorophyll a and its Znsubstituted form were investigated by steadystate absorption∕fluorescence and femtosecond pumpprobe spectroscopic measurements. The obtained steadystate absorption and fluorescence spectra of bacteriochlorophyll a in solution showed that the central metal compound significantly affects the energy of the Qx state, but ...


Qin Zhengbo   2013
Photoelectron velocitymap imaging spectroscopy has been used to study the reaction of the anionic gold atom with the HR (R = SCH3, OCH3, OH) molecules. The solvated [Au⋯HR]() and inserted [HAuR]() products have been experimentally observed for R = SCH3, whereas only solvated [Au⋯HR]() products were found for R = ...


Mackenzie Rebecca B   2013
Microwave spectra are reported for the C3v symmetric complexes KrSO3 and KrSO3CO. The SC distance in the trimer, 2.871(9) Å, is the same as that previously determined for SO3CO to within the estimated uncertainties. The KrS distances are 3.438(3) Å and 3.488(6) Å in KrSO3 and KrSO3CO, respectively, indicating that ...


Zhao Shuangliang   2013
The direct correlation function (DCF) plays a pivotal role in addressing the thermodynamic properties with nonmeanfield statistical theories of liquid state. This work provides an accurate yet efficient calculation procedure for evaluating the angulardependent DCF of bulk SPC∕E water. The DCF here represented in a discrete angles basis is computed ...


Sarma Rahul   2013
The ability of the osmolyte, trimethylamineNoxide (TMAO), to protect proteins from deleterious effect of urea, another commonly available osmolyte, is wellestablished. However, the molecular mechanism of this counteraction is not understood yet. To provide a molecular level understanding of how TMAO protects proteins in highly concentrated urea solution, we report ...


Phillies George D J   2013
The objective of this paper is to correct an error in analyses of quasielastic scattering spectra. The error invokes a valid calculation under conditions in which its primary assumptions are incorrect, which results in misleading interpretations of spectra. Quasielastic scattering from dilute probes yields the incoherent structure factor g((1s))(q, t) ...


Harmandaris Vagelis   2013
The effect of selfconcentration and intermolecular packing on the dynamics of polyisoprene (PI)/polystyrene (PS) blends is examined by extensive atomistic simulations. Direct information on local structure of the blend system allows a quantitative calculation of self and effective composition terms at various length scales that are introduced to proposed models ...


Berezovska Ganna   2013
Recent advances in computational power and simulation programs finally delivered the first examples of reversible folding for small proteins with an allatom description. But having at hand the atomistic details of the process did not lead to a straightforward interpretation of the mechanism. For the case of the Fip35 WWdomain ...


Wang Zhisong   2013
Directional motion of nanoscale motors and driven particles in an isothermal environment costs a finite amount of energy despite zero work as decreed by the 2nd law, but quantifying this general limit remains difficult. Here we derive a universal equality linking directional fidelity of an arbitrary nanoscale object to the ...


Ngai K L   2013
A current focus in studies of the glass transition is the role of dynamic heterogeneities. Although these efforts may clarify the origin of the spectacular change in properties of liquids approaching vitrification, we point out that a seemingly related phenomenon  thermorheological complexity in polymers  must involve different mechanisms. ...


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