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showing 10 items of 9657 documents

CCDC 801153: Experimental Crystal Structure Determination

2011

Related Article: A.Jana, S.Majumder, L.Carrella, M.Nayak, T.Weyhermueller, S.Dutta, D.Schollmeyer, E.Rentschler, R.Koner, S.Mohanta|2010|Inorg.Chem.|49|9012|doi:10.1021/ic101445n

(mu~2~-NN'-bis(3-Ethoxysalicylidene)-12-cyclohexanediamine)-aqua-tris(nitrato-OO')-copper(ii)-neodymium(iii)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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CCDC 801157: Experimental Crystal Structure Determination

2011

Related Article: A.Jana, S.Majumder, L.Carrella, M.Nayak, T.Weyhermueller, S.Dutta, D.Schollmeyer, E.Rentschler, R.Koner, S.Mohanta|2010|Inorg.Chem.|49|9012|doi:10.1021/ic101445n

(mu~2~-NN'-bis(3-Ethoxysalicylidene)-12-cyclohexanediamine)-tris(nitrato-OO')-copper(ii)-erbium(iii)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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CCDC 256921: Experimental Crystal Structure Determination

2005

Related Article: L.Bareille, P.Le Gendre, P.Richard, C.Moise|2005|Eur.J.Inorg.Chem.||2451|doi:10.1002/ejic.200401028

(mu~2~-eta^5^-(2-(Diphenylphosphino)ethyl)cyclopentadienyl-P)-bis(benzoato-O)-dichloro-(eta^5^-cyclopentadienyl)-(eta^6^-p-cymene)-ruthenium-titanium benzoic acid dichloromethane solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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CCDC 883708: Experimental Crystal Structure Determination

2013

Related Article: Julia R. Shakirova, Elena V. Grachova, Alexei S. Melnikov, Vladislav V. Gurzhiy, Sergey P. Tunik, Matti Haukka, Tapani A. Pakkanen, and Igor O. Koshevoy|2013|Organometallics|32|4061|doi:10.1021/om301100v

(mu~3~-tris(Diphenylphosphino)methane)-bis(mu~2~-eta^2^-3-hydroxy-33-diphenylprop-1-yn-1-yl)-bromo-(3-hydroxy-33-diphenylprop-1-yn-1-yl)-copper-tri-gold acetone solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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CCDC 955946: Experimental Crystal Structure Determination

2013

(mu~3~-tris(Diphenylphosphino)methane)-bis(mu~2~-eta^2^-3-hydroxy-33-diphenylprop-1-yn-1-yl)-chloro-(3-hydroxy-33-diphenylprop-1-yn-1-yl)-copper-tri-gold acetone solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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CCDC 955945: Experimental Crystal Structure Determination

2013

(mu~3~-tris(Diphenylphosphino)methane)-tris(mu~2~-eta^2^-cyclohexylethynyl)-copper-tri-gold hexafluorophosphate dichloromethane solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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Reinforcement learning approach to nonequilibrium quantum thermodynamics

2021

We use a reinforcement learning approach to reduce entropy production in a closed quantum system brought out of equilibrium. Our strategy makes use of an external control Hamiltonian and a policy gradient technique. Our approach bears no dependence on the quantitative tool chosen to characterize the degree of thermodynamic irreversibility induced by the dynamical process being considered, require little knowledge of the dynamics itself and does not need the tracking of the quantum state of the system during the evolution, thus embodying an experimentally non-demanding approach to the control of non-equilibrium quantum thermodynamics. We successfully apply our methods to the case of single- …

---Computer scienceFOS: Physical sciencesGeneral Physics and AstronomyNon-equilibrium thermodynamics01 natural sciencesSettore FIS/03 - Fisica Della Materia010305 fluids & plasmassymbols.namesakeQuantum stateSHORTCUTS0103 physical sciencesQuantum systemReinforcement learningStatistical physics010306 general physicsQuantum thermodynamicsCondensed Matter - Statistical MechanicsADIABATICITYQuantum PhysicsStatistical Mechanics (cond-mat.stat-mech)Entropy productionENTROPYsymbolsQuantum Physics (quant-ph)Hamiltonian (quantum mechanics)

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The transition state and cognate concepts

2019

Abstract This review aims firstly to clarify the meanings of key terms and concepts associated with the idea of the transition state, as developed by theoreticians and applied by experimentalist, and secondly to provide an update to the meaning and significance of the transition state in an era when computational simulation, in which complexity is being increasingly incorporated, is commonly employed as a means by which to bridge the realms of theory and experiment. The relationship between the transition state and the potential-energy surface for an elementary reaction is explored, with discussion of the following terms: saddle point, minimum-energy reaction path, reaction coordinate, acti…

/dk/atira/pure/subjectarea/asjc/1600/1606Structure (mathematical logic)Potential-energy surface/dk/atira/pure/subjectarea/asjc/1600/1605Computer scienceActivated complexOrganic ChemistryReaction coordinateTransition stateDividing surfaceEquicommittorState (functional analysis)Reaction coordinateFree-energy surfaceSimple (abstract algebra)Saddle pointElementary reactionPotential energy surfaceComputational simulationStatistical physicsPhysical and Theoretical Chemistry

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Derivation of a Homogenized Two-Temperature Model from the Heat Equation

2014

This work studies the heat equation in a two-phase material with spherical inclusions. Under some appropriate scaling on the size, volume fraction and heat capacity of the inclusions, we derive a coupled system of partial differential equations governing the evolution of the temperature of each phase at a macroscopic level of description. The coupling terms describing the exchange of heat between the phases are obtained by using homogenization techniques originating from [D. Cioranescu, F. Murat: Coll\`ege de France Seminar vol. 2. (Paris 1979-1980) Res. Notes in Math. vol. 60, pp. 98-138. Pitman, Boston, London, 1982.]

01 natural sciencesHomogenization (chemistry)Heat capacity010305 fluids & plasmasTwo temperatureMathematics - Analysis of PDEsThermal nonequilibrium models0103 physical sciencesFOS: Mathematics[MATH.MATH-AP]Mathematics [math]/Analysis of PDEs [math.AP]0101 mathematicsScalingMSC 35K05 35B2776T05 (35Q79 76M50)35K05 35B27 76T05 (35Q79 76M50)MathematicsNumerical AnalysisHomogenizationPartial differential equationInfinite diffusion limitApplied MathematicsHeat equationMathematical analysis010101 applied mathematicsComputational MathematicsThermal non-equilibrium modelsModeling and SimulationVolume fractionHeat equationAnalysisAnalysis of PDEs (math.AP)

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Intrinsic nanostructures on the (001) surface of strontium titanate at low temperatures

2020

Atomically smooth (001) surfaces of SrTiO3 cut from the high-quality single crystals at two different miscut angles 0.9 and 7.0 deg between the real flat surfaces and crystallographic planes (001) were analyzed by means of the reflection high energy electron diffraction (RHEED) method from the room down to liquid helium temperatures. The diffraction patterns typical of the RHEED geometry close to ideal for a small miscut angle and those exhibiting distinct features of the specific periodicity associated with regular steps, which form due to the larger miscut angle, are presented. The surface symmetry and energetics were shown to impose differences in lattice parameters in parallel to a surf…

010302 applied physicsDiffractionMaterials scienceNanostructureReflection high-energy electron diffractionPhysics and Astronomy (miscellaneous)Condensed matter physicsGeneral Physics and Astronomy01 natural sciencesCondensed Matter::Materials Sciencesymbols.namesakechemistry.chemical_compoundchemistryElectron diffractionLattice (order)0103 physical sciencessymbolsStrontium titanate010306 general physicsRaman spectroscopySingle crystalLow Temperature Physics

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