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Showing 1 to 20 of 45 for “"quantum mechanical calculations"”.
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Quantum Mechanical Calculations of Time Correlation Functions for Neat Fluids
A more direct calculation using the pair-product approximation to the propagator is also discussed. Using single-step approximations to the propagator, it is shown that real-time correlation functions can be expressed as integrals of smooth functions, and thus can be efficiently evaluated by Monte …
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Accurate Quantum Mechanical Calculations of Hf-Hf Scattering Cross Sections
A set of time-independent scattering calculations were performed on a system of two hydrogen flouride molecules. The log-derivative method was used in an attempt to calculate fully converged integral and differential cross sections for rotationally inelastic scattering with a high degree of …
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Evaluation of UNIFAC group interaction parameters usijng properties based on quantum mechanical calculations
… (AIM) theory can solve these problems by using quantum mechanics and computational chemistry to compute atomic contributions to molecular properties and to intermolecular interactions. Rigorously defined properties available through AIM theory and new functional group definitions are used for …
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Integrating polarisation effects into non-polarisable models to better model the self-assembly of mesoporous silica nanomaterials
… charges suitable for the liquid phase from quantum-mechanical calculations. Finally, we employed quantum-mechanical calculations, molecular dynamics simulations and polarisation corrections to parametrise models for organosilica molecules.;This was then used to propose a molecular model for …
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Electron capture and ionization dynamics in ion-Rydberg collisions
… all particle collisions must be calculated via quantum mechanics in order to obtain meaningful results. The problem with quantum mechanical calculations is that each state and sub-state of a collision system must be specified prior to the calculation. This requires an enormous amount of storage …
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MPSA Effects on Copper Electrodeposition: Understanding Molecular Behavior at the Electrochemical Interface
… interface is determined through use of quantum mechanics, molecular simulation, and experiment. Herein are profiled the molecular dynamics details and results of solid-liquid interfaces at flat non-specific solid surfaces and copper metal electrodes. <em>Ab initio</em> quantum-mechanical …
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Exploring Siderophore-Mineral Interaction Using Force Microscopy and Computational Chemistry
… and the intervening solution. Molecular and quantum mechanical calculations which were completed to further investigate the interaction between azotobactin and iron/aluminum oxide surfaces, and to more fully understand the force measurements, also showed an increased force affinity for Fe …
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Development of provably stable A-phi formulation time domain integral equations
Applications involving quantum physics are becoming an increasingly important area for electromagnetic engineering. To address practical problems in these emerging areas, appropriate numerical techniques must be utilized. However, the unique needs of many of these applications require the …
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Molecular modeling of hydrate-clathrates via ab initio, cell potential, and dynamic methods
High level ab initio quantum mechanical calculations were used to determine the intermolecular potential energy surface between argon and water, corrected for many- body interactions, to predict monovariant and invariant phase equilibria for the argon hydrate and mixed methane-argon hydrate …
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Dynamical effects in crystalline solid state systems: theory of temperature dependent optical response of bulk gaAs and vibrational modification of C(111) 2 x 1 Surface in Comparison to Experiment
… in atomistic electronic structure and related calculations. This research, fundamental by nature, brings about a deeper understanding of the dynamical processes in a range of materials. This establishes technologically important correlation with experimentally measured macroscopic properties …
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Computation Aided Design Of Multicomponent Refractory Alloys With A Focus On Mechanical Properties
Quantum mechanical calculations paired with exponential growth in computer processing speed has created a paradigm shift in materials discovery. Simulations can be carried out to accurately predict structure-composition-property relationships of novel systems. This work focuses on calculating …
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Solid-State 17O NMR as a New Probe to Study Acyl-Enzyme Intermediates
… reports on a combined solid-state 17O NMR and quantum mechanical study of three acyl-enzyme intermediates: p-N,N-dimethylaminobenzoyl-chymotrypsin (DAB-CHT), trans¬¬-¬o-methoxycinnamoyl-chymotrypsin (oMC-CHT), and trans-p-methoxycinnamoyl-chymotrypsin (pMC-CHT). At pH 7.8, the three acyl-enzyme …
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Exploring Protein-Ligand Interaction with Rotamer-Library Based Refinement Tools
… were identified as part of studies including quantum mechanical calculations and experimental results. The structure prediction methods, coupled with experiments, allowed the quantum methods to generate a complete picture of the biochemistry governing these processes even though atomic-detail …
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Synthesis, Chemical Behavior, and Spectroscopic and Theoretical Probes of Cyamelurine and Related Compounds
… HAM/3, and from ab initio, Gaussian 70, quantum mechanical calculations. The detailed picture of valence orbital structure provides insight concerning the low basicity and the overall high chemical stability of cyamelurine, the ultimate member of the alternating-C,N azacycl{3.3.3}azine …
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Machine Learning Force Fields for Modelling Reactions at Complex Interfaces
… have been trained on highly accurate quantum mechanical calculations to sidestep this constraint~\cite{behlerFirstPrinciplesNeural2017, bartokGaussianApproximationPotentials2010}. So-called machine learning force fields (MLFFs) predict energies and forces on atomic configurations at …
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Polarization of certain conjugated systems
<p>Quantum mechanical calculations were used to examine the polarization of excited singlet states of twisted conjugated systems. This study began as an investigation of systems which are symmetric about a central double bond. Symmetry requires that when twisting about such a bold, there must be a …
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Investigations of Thermochemistry and the Kinetics of H Atom Radical Reactions
… fluorescence technique. Using ab initio quantum mechanical calculations up to the G3 level of theory, the C-H bond strengths of several alkanes were calculated. The bond strengths were calculated using two working reactions. From the results, it is apparent that the bond strengths …
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Structure, dynamics and applications of peptide-based nanomaterials
… dynamics of peptide-based selfassembled systems. Quantum mechanical calculations will be discussed in the light of determining stacking interactions between aromatic peptide amphiphiles and predicting their infrared absorptions bands. Furthermore, in case studies of various peptides, both IR …
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Very Accurate Quantum Mechanical Non-Relativistic Spectra Calculations of Small Atoms & Molecules Employing All-Particle Explicitly Correlated Gaussian Basis Functions
… on high performance supercomputers for the quantum mechanical calculations are directly derived from the first principles of quantum mechanics. The codes developed are primarily used to verify, refine, and predict the energies associated within a given system and given angular momentum state …
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In vitro studies of dermally absorbed Cu(II) tripeptide complexes as potential anti-inflammatory drugs
… coordination modes were validated using quantum mechanical calculations. Two methods were used to study percutaneous skin absorption, namely octanol/water partition coefficients and Franz cell permeation.
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