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Theoretical Investigation on the Mechanism and Dynamics of Oxo Exchange of Neptunyl(VI) Hydroxide in Aqueous Solution

26-Feb-2015 | Xia Yang; Zhifang Chai; Dongqi Wang, Physical Chemistry Chemical Physics, 2015

Four types of reaction mechanisms for the oxo ligand exchange of monomeric and dimeric neptunyl(VI) hydroxide in aqueous solution were explored computationally with density functional theory (DFT) and ab initio classical molecular dynamics. The obtained results were compared with previous studies ...

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Enhanced optical limiting behaviour of indium phthalocyanine derivatives when in solution or embedded in poly(acrylic acid) or poly(methyl methacrylate) polymers

22-Feb-2015 | Author(s): Kayode Sanusi , Tebello Nyokong, Journal of Photochemistry and Photobiology A: Chemistry, 2015

Publication date: 15 April–1 May 2015 Source:Journal of Photochemistry and Photobiology A: Chemistry, Volumes 303–304 Author(s): Kayode Sanusi , Tebello Nyokong The optical limiting performance of indium phthalocyanine-based polymer thin-films with large nonlinear absorption coefficients ...

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Dehydrogenative Homocoupling of Terminal Alkenes on Copper Surfaces: A Route to Dienes

20-Feb-2015 | Qiang Sun, Liangliang Cai, Yuanqi Ding, Lei Xie, Chi Zhang, Qinggang Tan, Wei Xu, Angewandte Chemie International Edition, 2015

Abstract Homocouplings of hydrocarbon groups including alkynyl (sp1), alkyl (sp3), and aryl (sp2) have recently been investigated on surfaces with the interest of fabricating novel carbon nanostructures/nanomaterials and getting fundamental understanding. Investigated herein is the on‐surface ...

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Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution

20-Feb-2015 | Jan-Michael Mewes; Zhi-Qiang You; Michael Wormit; Thomas Kriesche; John M. Herbert; Andreas Dreuw, Journal of Physical Chemistry A, 2015

We report the implementation and evaluation of a perturbative, density-based correction scheme for vertical excitation energies calculated in the framework of a polarizable continuum model (PCM). Because the proposed first-order correction terms depend solely on the zeroth-order excited-state ...

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Density-Difference-Driven Optimized Embedding Potential Method To Study the Spectroscopy of Br2 in Water Clusters

20-Feb-2015 | Octavio Roncero; Alfredo Aguado; Fidel A. Batista-Romero; Margarita I. Bernal-Uruchurtu; Ramón Hernández-Lamoneda, Journal of Chemical Theory and Computation, 2015

A variant of the density difference driven optimized embedding potential (DDD-OEP) method, proposed by Roncero et al. (J. Chem. Phys. 2009, 131, 234110), has been applied to the calculation of excited states of Br2 within small water clusters. It is found that the strong interaction of Br2 with ...

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Why is Benzene Soluble in Water? Role of OH/π Interaction in Solvation

20-Feb-2015 | Hideaki Takahashi; Daiki Suzuoka; Akihiro Morita, Journal of Chemical Theory and Computation, 2015

The XH/π interaction (X = C, N, or O) plays an essential role in a variety of fundamental processes in condensed phase, and it attracts broad interests in the fields of chemistry and biochemistry in recent years. This issue has a direct relevance to an intriguing phenomenon that a benzene ...

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Graphene‐Based Integrated Photovoltaic Energy Harvesting/Storage Device

19-Feb-2015 | Chih‐Tao Chien, Pritesh Hiralal, Di‐Yan Wang, I‐Sheng Huang, Chia‐Chun Chen, Chun‐Wei Chen, Gehan A. J. Amaratunga, Small, 2015

Energy scavenging has become a fundamental part of ubiquitous sensor networks. Of all the scavenging technologies, solar has the highest power density available. However, the energy source is erratic. Integrating energy conversion and storage devices is a viable route to obtain self‐powered ...

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Solubility Limits in Lennard-Jones Mixtures: Effects of Disparate Molecule Geometries

19-Feb-2015 | Kippi M. Dyer; John S. Perkyns; B. Montgomery Pettitt, Journal of Physical Chemistry B, 2015

In order to better understand general effects of the size and energy disparities between macromolecules and solvent molecules in solution, especially for macromolecular constructs self-assembled from smaller molecules, we use the first- and second-order exact bridge diagram extensions of the HNC ...

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The Role of the Detergent Micelle in Preserving the Structure of Membrane Proteins in the Gas Phase

18-Feb-2015 | Eamonn Reading, Idlir Liko, Timothy M. Allison, Justin L. P. Benesch, Arthur Laganowsky, Carol V. Robinson, Angewandte Chemie International Edition, 2015

Abstract Despite the growing importance of the mass spectrometry of membrane proteins, it is not known how their transfer from solution into vacuum affects their stability and structure. To address this we have carried out a systematic investigation of ten membrane proteins solubilized in ...

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H4octapa: Highly Stable Complexation of Lanthanide(III) Ions and Copper(II)

18-Feb-2015 | Ferenc Krisztián Kálmán; Andrea Végh; Martín Regueiro-Figueroa; Éva Tóth; Carlos Platas-Iglesias; Gyula Tircsó, Inorganic Chemistry, 2015

The acyclic ligand octapa4– (H4octapa = 6,6′-((ethane-1,2-diylbis((carboxymethyl)azanediyl))bis(methylene))dipicolinic acid) forms stable complexes with the Ln3+ ions in aqueous solution. The stability constants determined for the complexes with La3+, Gd3+, and Lu3+ using relaxometric methods are ...

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