Search results for "computational"
showing 10 items of 5884 documents
[Mnii2(bpym)(H2O)8]4+ and [Miv(CN)8]4– (M = Mo and W) as building blocks in designing bpym- and cyanide-bridged bimetallic three-dimensional networks…
2002
One-pot reaction between the dinuclear [MnII2(bpym)(H2O)8]4+ complex and the mononuclear [MIV(CN)8]4− unit (M = Mo and W; bpym = 2,2′-bipyrimidine) in aqueous solution yields the novel heterobimetallic complexes of formula {(μ-bpym)[Mn(H2O)]2-(μ-NC)6M(CN)2} with M = Mo (1) and W (2). 1 and 2 are isostructural three-dimensional compounds where the manganese atoms are bridged by bisbidentate bpym and hexakismonodentate octacyanometalate units. Variable-temperature magnetic susceptibility data of 1 and 2 show the occurrence of a significant antiferromagnetic coupling between the high spin manganese(II) ions through bridging bpym (Jca. −1.1 cm−1, the exchange Hamiltonian being defined as H = −J…
Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution
2015
Ab initio molecular dynamics (AIMD) simulations in trimethylamine N-oxide (TMAO)-D2O solution are employed to elucidate the effects of TMAO on the reorientational dynamics of D2O molecules. By decomposing the O-D groups of the D2O molecules into specific subensembles, we reveal that water reorientational dynamics are retarded considerably in the vicinity of the hydrophilic TMAO oxygen (O(TMAO)) atom, due to the O-D···O(TMAO) hydrogen-bond. We find that this reorientational motion is governed by two distinct mechanisms: The O-D group rotates (1) after breaking the O-D···O(TMAO) hydrogen-bond, or (2) together with the TMAO molecule while keeping this hydrogen-bond intact. While the orientatio…
Proton coordination by polyamine compounds in aqueous solution
1999
Abstract The present article is concerned with proton transfer reactions in aqueous solution of open-chain, macrocyclic and macropolycyclic or cage compounds having nitrogen atoms as protonation sites in the molecular framework, although several compounds with additional different donors will be considered. The main purpose of this review is to collect some significant examples of proton transfer processes in order to show how the electronic properties and molecular topology of polyamines affect the thermodynamic parameters of their protonation equilibria.
Calculation of the relative basicities of methylamines in solution
1990
Abstract The relative basicities in solution of the methylamines have been calculated using the model of Miertus, Scrocco and Tomasi to describe the solvent effect. The surface of the cavity is defined with the GEPOL method. The ab initio calculations have been performed using a 4-31G basis set. The relative order is reproduced using a combination of the gas-phase proton affinities obtained with quantum-mechanical methods by Eades, Weil, Dixon and Douglass and the solvation values obtained by us. The results seem to point out that the irregular order is not due to solvent but to basis-set effects.
The Windy clustered prize-collecting arc-routing problem
2011
This paper introduces the windy clustered prize-collecting arc-routing problem. It is an arc-routing problem where each demand edge is associated with a profit that is collected once if the edge is serviced, independent of the number of times the edge is traversed. It is further required that if a demand edge is serviced, then all the demand edges of its component are also serviced. A mathematical programming formulation is given and some polyhedral results including several facet-defining and valid inequalities are presented. The separation problem for the different families of inequalities is studied. Numerical results from computational experiments are analyzed. © 2011 INFORMS.
Documenting carved stones from 3D models. Part II - Ambient occlusion to reveal carved parts.
2021
10 pages; International audience; Revealing carved parts in rock art is of primary importance and remains a major challenge for archaeological documentation. Computational geometry applied to 3D imaging provides a unique opportunity to document rock art. This study evaluates five algorithms and derivatives used to compute ambient occlusion and sky visibility on 3D models of Mongolian stelae, also known as deer stones. By contrast with the previous companion work, models are processed directly in 3D, without preliminary projection. Volumetric obscurance gives the best results for the identification of carved figures. The effects of model resolution and parameters specific to ambient occlusio…
orthoFind Facilitates the Discovery of Homologous and Orthologous Proteins
2015
Finding homologous and orthologous protein sequences is often the first step in evolutionary studies, annotation projects, and experiments of functional complementation. Despite all currently available computational tools, there is a requirement for easy-to-use tools that provide functional information. Here, a new web application called orthoFind is presented, which allows a quick search for homologous and orthologous proteins given one or more query sequences, allowing a recurrent and exhaustive search against reference proteomes, and being able to include user databases. It addresses the protein multidomain problem, searching for homologs with the same domain architecture, and gives a si…
Matrix-isolation and ab initio study of the complex between formic acid and xenon
2012
Abstract We report on the identification of the complexes of formic acid (FA) and Xe in an argon matrix. The geometries, interaction energies, reaction barriers, and vibrational spectra of the FA⋯Xe complexes are calculated at the MP2 level of theory. The calculations reveal four structures for the trans-FA⋯Xe complex and four structures for the cis-FA⋯Xe complex. In the experiments, two structures of the trans-FA⋯Xe complex are observed after deposition of FA/Xe/Ar matrices, with and without OH⋯Xe interaction (H-bonded and non-H-bonded structures). The cis-FA⋯Xe complex was synthesized by vibrational excitation of the non-H-bonded trans-FA⋯Xe complex. The non-H-bonded and H-bonded structur…
Sensitivity of noble gas NMR parameters to the heterocyclic ring proximity. Density functional theory studies of Ne–furan and Ar–furan complexes
2014
Theoretical modeling of noble gas interaction with furan as a simple heterocyclic ring was performed. The structures of neon–furan and argon–furan complexes were calculated at the MP2, M06-2X, CAM-B3LYP, APFD, and VSXC levels of theory using 6-311++G** basis set. The predicted 21Ne and 39Ar NMR chemical shifts for the Ne–furan and Ar–furan complexes calculated with pcS-3 and aug-pcS-3 basis sets were sensitive to the presence of the aromatic furan ring. Our results indicate a higher sensitivity of the neon and argon NMR probes than the previously reported 3He NMR spectroscopic parameters in studies of small heterocyclic rings containing the oxygen atom.
Cardinal invariants of cellular Lindelof spaces
2018
A space X is said to be cellular-Lindelof if for every cellular family $$\mathcal {U}$$ there is a Lindelof subspace L of X which meets every element of $$\mathcal {U}$$ . Cellular-Lindelof spaces generalize both Lindelof spaces and spaces with the countable chain condition. Solving questions of Xuan and Song, we prove that every cellular-Lindelof monotonically normal space is Lindelof and that every cellular-Lindelof space with a regular $$G_\delta $$ -diagonal has cardinality at most $$2^\mathfrak {c}$$ . We also prove that every normal cellular-Lindelof first-countable space has cardinality at most continuum under $$2^{<\mathfrak {c}}=\mathfrak {c}$$ and that every normal cellular-Lindel…