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Results 1 - 10
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166
Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal−Organic Frameworks
"... ABSTRACT: Metal−organic frameworks (MOFs) are versa-tile nanoporous materials that have gained significant interest as low heat capacity, high selectivity sorbents for CO2 capture applications. Large-scale atomistic simulations for identifying high-performance MOFs are possible, but are limited to s ..."
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molecules. It has been previously shown that improved force fields can be derived from quantum mechanical calculations. In this work, we derived force fields for an isostructural series of MOFs, M-MOF-74, where M = Mn, Co, Ni, and Cu, from first principles. Monte Carlo calculations in the Gibbs ensemble
Title of Document: QUANTUM MECHANICS AND QUANTUM INFORMATION THEORY
"... The principle aim of this dissertation is to investigate the philosophical application of quantum information theory to interpretational issues regarding the theory of quantum mechanics. Recently, quantum information theory has emerged as a potential source for such an interpretation. The main quest ..."
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The principle aim of this dissertation is to investigate the philosophical application of quantum information theory to interpretational issues regarding the theory of quantum mechanics. Recently, quantum information theory has emerged as a potential source for such an interpretation. The main
A Unique Mathematical Derivation of the Laws Governing the Fundamental Forces of Nature: Based on a New Algebraic (Matrix) Approach
- CERN - (HTTPS://CDS.CERN.CH/RECORD/1980381/), GENEVA, SWITZERLAND; UNIVERSITY OF PITTSBURGH, PITTSBURGH, PA, USA; CORNELL UNIVERSITY, NEW YORK, USA; HOKKAIDO UNIVERSITY, JAPAN.
, 2015
"... In Part I (pp. 1-10) of this article we provide a general overview (and analysis) of the basic properties of a number of current notable discontinuous approaches to fundamental physics.
In Part II (the main part, pp.11-99, Ref. [37]) of this article, as a new mathematical approach to origin of the ..."
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of two definite classes of general covariant massive field equations, with new matrix formalisms), are derived uniquely from only a very few axioms”; where in agreement with the rational Lorentz group, it is also basically assumed that the components of relativistic energy-momentum can only take rational
On Digital Philosophy: a Perfect Deterministic Structure for Reality - And "A New Axiomatic (Unique) Derivation of the Laws Governing the Fundamental Forces of Nature"
- CERN - (HTTPS://CDS.CERN.CH/RECORD/1980381/), GENEVA, SWITZERLAND; UNIVERSITY OF PITTSBURGH, PITTSBURGH, PA, USA; CORNELL UNIVERSITY, NEW YORK, USA; HOKKAIDO UNIVERSITY, JAPAN.
, 2015
"... In Part I (pp. 1-10) of this article we provide a general overview (and analysis) of the basic properties of a number of current notable discontinuous approaches to fundamental physics.
In Part II (the main part, pp.11-99, Ref. [37]) of this article, as a new mathematical approach to origin of the ..."
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of two definite classes of general covariant massive field equations, with new matrix formalisms), are derived uniquely from only a very few axioms”; where in agreement with the rational Lorentz group, it is also basically assumed that the components of relativistic energy-momentum can only take rational
Thermodynamic Properties of Multifunctional Oxygenates in Atmospheric Aerosols from Quantum Mechanics and Molecular
"... Ambient particulate matter contains polar multifunctional oxygenates that partition between the vapor and aerosol phases. Vapor pressure predictions are required to determine the gas-particle partitioning of such organic compounds. We present here a method based on atomistic simulations combined wit ..."
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method (CED) uses a generic force field (Dreiding) and molecular models with atomic charges determined from quantum mechanics. The heats of vaporization of five dicarboxylic acids [malonic (C3), succinic (C4), glutaric (C5), adipic (C6), and pimelic (C7)] are calculated at 500 K. Results are in agreement
COSMOLOGICAL MODELS OF MODIFIED GRAVITY
, 2013
"... The recent discovery of dark energy has prompted an investigation of ways in which the accelerated expansion of the universe can be realized. In this dissertation, we present two separate projects related to dark energy. The first project analyzes a class of braneworld models in which multiple brane ..."
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branes float in a five-dimensional anti-de Sitter bulk, while the second investigates a class of dark energy models from an effective field theory perspective. Investigations of models including extra dimensions have led to modifications of gravity involving a number of interesting features
CELLULAR & MOLECULAR BIOLOGY LETTERS 151 THE INFLUENCE OF AMINO ACID SIDE CHAINS ON WATER BINDING TO THE COPPER(II) IN BIS(N,N-DIMETHYL-L-a- ISOLEUCINATO)-COPPER(II): AN EPR AND MOLECULAR MECHANICS STUDY
"... Abstract: Simulations were done of the electron paramagnetic resonance (EPR) spectra for bis(N,N-dimethyl-L-α-isoleucinato)copper(II) dissolved in deuterated methanol as a function of temperature. They indicated different behaviour of the complex below and above 300 o K. The effect was examined by t ..."
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by the conformational analysis of the copper(II) complex with a new molecular mechanics force field. Key Words: WP-WIN Simfonia Program, Force Field, Amino Acidates INRODUCTION Copper(II) complexes with amino acids and amino acid derivative ligands are potentially good models for mimicking the activity
Results 1 - 10
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166
