Computational chemistry.
Overview
| Works: | 28 works in 1 publications in 1 languages | |
|---|---|---|
Titles
Grand Canonical Approach to Modeling Dynamic Catalysts : = From Thermal to Electro-Catalysis, From Clusters to Surfaces.
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Investigations of Point Defect Properties and Dislocation Mechanisms in the Equiatomic Nb-Mo-Ta-W Refractory Alloy by Computational Modeling and Simulations.
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(Language materials, manuscript)
(Co-)Crystal Structure Prediction With Machine Learned Potentials.
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Expanding the Atomistic Study of the Optical and Electronic Properties of Nanomaterials.
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(Language materials, manuscript)
An Optimization Framework for Kinetic Model Building from Concentration and Spectroscopic Data.
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Machine Learning Interatomic Potentials for First-Principles Electrochemistry.
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Quantitative Evaluation of Simultaneous Selective Ion Clustering and Hydrogen/Deuterium Exchange.
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Integrating Machine Learning and Protein Structural Features to Predict Drug Toxicity.
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Investigations into Proton Transfer and Energy Conversion Using Machine Learning and Quantum Chemistry.
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(Language materials, manuscript)
A Machine Learning-Driven Methodology for the Design of Exchange-Correlation Functionals.
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(Language materials, manuscript)
Predictive Spectroscopic and Thermodynamic Properties of Complex Solutions and Interfaces.
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(Language materials, manuscript)
Unraveling Foldamer Secondary Structure : = A Computational Investigation of New Folding Oligomers.
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Microwaves for Intensified Chemical Manufacturing : = Applications to Biomass Processing.
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Computational Studies of Biological Systems and Nanomaterials and Their Applications.
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Nucleic Acid Structure and Interactions Revealed by Computer Simulations.
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(Language materials, manuscript)
Hierarchical Matrices to Accelerate Quantum Chemical Calculations.
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Computational Chemistry Studies Relevant to Medicinal Chemistry.
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Chemical and Physical Interfacial Processes Underlying Environmental Water.
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Deep Learning Accelerated Studies of Electrochemical Systems - Applications in the Analysis of Wire Electrodes and Cyclic Voltammetry.
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(Language materials, manuscript)
Ab Initio Based Computational Studies of Metal Oxide - Water Interfaces.
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A Mapping-Variable Ring Polymer Molecular Dynamics Study of Multi-State Reaction Mechanisms in the Condensed Phase.
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Molecular Simulations of Phase Behavior for Polymer Blends and Block Polymers.
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(Language materials, manuscript)
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