Essays about: "computational chemistry"

Showing result 26 - 30 of 45 essays containing the words computational chemistry.

  1. 26. A computational study on indium nitride ALD precursors and surface chemical mechanism

    University essay from Linköpings universitet/Kemi

    Author : Karl Rönnby; [2018]
    Keywords : Computational Chemistry; Chemical Vapour Deposition; Atomic Layer Deposition; Indium nitride; gas phase decomposition; surface mechanism;

    Abstract : Indium nitride has many applications as a semiconductor. High quality films of indium nitride can be grown using Chemical Vapour Deposition (CVD) and Atomic Layer Deposition (ALD), but the availability of precursors and knowledge of the underlaying chemical reactions is limited. READ MORE

  3. 27. A Physically Based Pipeline for Real-Time Simulation and Rendering of Realistic Fire and Smoke

    University essay from Stockholms universitet/Numerisk analys och datalogi (NADA)

    Author : Yiyang He; [2018]
    Keywords : Visualization; Physically Based; Pipeline; Real-Time; Dynamic Simulation; Combustion; Fire; Explosion; Smoke; Thick Smoke; Computer Graphics; PDE; Numerical Methods; Grid Based; Navier-Stokes Equation; Imcompressible Fluid; Radiative Transfer Equation; RTE; Volumetric Illumination; Volumetric Rendering; Volumetric Global Illumination; Distant Light Source; Volumetric Global Shadow; Local Shadow Approximation; Black-body Radiation; Poisson Solver; Spectroscopy; Fire Color; Color Reproduction; Tone Mapping; Color Temperature; Color Matching Function; Tristimulus; CIE Standard Observer; Color Space; XYZ; RGB; GPU; GPGPU; ComputeShader; DirectX 12; Unity; C#;

    Abstract : With the rapidly growing computational power of modern computers, physically based rendering has found its way into real world applications. Real-time simulations and renderings of fire and smoke had become one major research interest in modern video game industry, and will continue being one important research direction in computer graphics. READ MORE

  4. 28. Using Molecular Dynamics and Enhanced Sampling to Predict Binding Poses Beyond The Rigid-Docking Approximation

    University essay from Lunds universitet/Biofysikalisk kemi

    Author : Emil Åberg; [2017]
    Keywords : GAFF; FXR; farnesoid X receptor; MD; computational; enhanced sampling; binding; receptor; ligand; Simulations; Reconnaissance; Metadynamics; Docking; Molecular Dynamics; Protein; AMBER; force fields; structure prediction; crystallography; collective variables; potential; bias potential; biophysical chemistry; biofysikalisk kemi; Chemistry; Technology and Engineering; Biology and Life Sciences;

    Abstract : A computational method is described and tested for prediction of ligand-binding poses between the human farnesoid X receptor and a set of 36 potential agonists, provided by the D3R Grand Challenge 2016. Using tools such as Molecular Docking, Molecular Dynamics, Reconnaissance metadynamics and cluster analysis, the method is an attempt to predict the binding pose without being biased by experimental data. READ MORE

  5. 29. Computational Design of an Enzyme-catalyzed Diels-Alder reaction

    University essay from KTH/Skolan för kemivetenskap (CHE)

    Author : Max Pettersson; [2016]
    Keywords : Diels-Alderase; Enzyme design; Catalysis; Computational chemistry; Molecular modelling;

    Abstract :    The Diels-Alder is an important reaction that is one of the primary tools for synthesizing cyclic carbon structures, while simultaneously introducing up to four stereocenters in the resulting product. Not only is it a widely explored reaction in organic chemistry, but a vital tool in industry to construct novel compounds for pharmacological applications. READ MORE

  6. 30. Analysis and Implementation of Adaptive Explicit Two-Step Methods

    University essay from Lunds universitet/Matematik LTH

    Author : Kjartan Kari Gardarsson Myrdal; [2015]
    Keywords : numerical methods; two-step; variable; multistep methods; ODE; adaptive; differential equations; parametric; explicit; Mathematics and Statistics;

    Abstract : Recently a new way of constructing variable step-size multistep methods has been proposed, that parametrizes the entire domain of multistep methods. In the presented work the case of explicit two-step methods is looked at, analyzed and related to the already known theory of multistep methods. READ MORE