Computational chemistry.
Overview
| Works: | 145 works in 8 publications in 8 languages | |
|---|---|---|
Titles
A Mapping-Variable Ring Polymer Molecular Dynamics Study of Multi-State Reaction Mechanisms in the Condensed Phase.
by:
(Electronic resources)
Molecular Simulations of Phase Behavior for Polymer Blends and Block Polymers.
by:
(Electronic resources)
Analyzing and Optimizing an Array of Low-Cost Gas Sensors for use in an Air Quality Measurement Device with Machine Learning.
by:
(Electronic resources)
Uncertainty in Combustion Reaction Rates and Its Effects on Combustion Simulations.
by:
(Electronic resources)
Computational Studies of Catalysis: Bioinorganic, Inorganic, and Organometallic Chemistry.
by:
(Electronic resources)
From Virtual High-throughput Screening and Machine Learning to the Discovery and Rational Design of Polymers for Optical Applications.
by:
(Electronic resources)
Fast, Atomic-Level Simulations of the Forced Unfolding of Proteins Using a New Membrane Burial Potential.
by:
(Electronic resources)
Multiscale Modeling and Machine Learning Studies of the Diffusion of Silicon and Intrinsic Defects in III-V Semiconductors.
by:
(Electronic resources)
Surface Chemistry of Model Oxygenates on Nickel and Platinum Single Crystals for Bio-Oil Upgrading and Synthesis of Renewable Chemicals.
by:
(Electronic resources)
Scalable Molecular Design Using Reversible Jump MCMC and Stochastic Approximation.
by:
(Electronic resources)
Investigating Color Additive Molecules for Pharmaceutical and Cosmetic Applications: A Comparison of Theoretical and Experimental UV-Visible Absorbance Spectra in Tunable Solvents.
by:
(Electronic resources)
Open Source Software for the Prediction of Crystal Structures and the Analysis of Their Properties.
by:
(Electronic resources)
Data Science in Scanning Probe Microscopy: Advanced Analytics and Machine Learning.
by:
(Electronic resources)
Computational materials, chemistry, and biochemistry = from bold initiatives to the last mile : in honor of William A. Goddard's contributions to science and engineering.. Volume 2 /
by:
(Electronic resources)
Multi-Scale Modeling of Lignin Biosynthesis and Other Wood Properties in Populus trichocarpa.
by:
(Electronic resources)
First-Principles Study on the Structural and Thermal Properties of Molecular Crystals and Liquids.
by:
(Electronic resources)
Prediction of Drug-drug Interaction Potential Using Machine Learning Approaches.
by:
(Electronic resources)
Computational Modeling of (De)-Solvation Effects and Protein Flexibility in Protein-Ligand Binding Using Molecular Dynamics Simulations.
by:
(Electronic resources)
Integrated in silico-in vitro Approaches to Toxicity Assessment and Molecular Design in 21st Century.
by:
(Electronic resources)
Exploring Complex Cellular Membranes Containing Lipids, Cholesterols, Proteins, and Gangliosides Using Molecular Simulations.
by:
(Electronic resources)
Investigation of Organic Dyes for Dye-Sensitized and Organic Solar Cell Applications.
by:
(Electronic resources)
First Principles Study of Spinel Electrode Materials in Lithium Ion Batteries.
by:
(Electronic resources)
First Principles Studies of Aqueous Systems at Ambient and Extreme Conditions.
by:
(Electronic resources)
Thermodynamic Screening of Reaction Chemistries for Atomic Layer Etching of Metals.
by:
(Electronic resources)
Understanding and Predicting the Kinetic Behavior of Metal Oxide Materials for Solar Thermochemical Hydrogen Production.
by:
(Electronic resources)
Current-Constrained Reduced-Density-Matrix Theory for Molecular Conductivity.
by:
(Electronic resources)
Developing and Applying Nonadiabatic Dynamics Methods for Nanoscale and Periodic Systems.
by:
(Electronic resources)
Accounting for Chemical Change in Classical and QM-Hybrid Molecular Dynamics Simulations of Proteins and Metalloproteins.
by:
(Electronic resources)
Machine Learning Towards Large-Scale Atomistic Simulation and Materials Discovery.
by:
(Electronic resources)
A Combustion Model for Multi-Component Fuels Based on Relative Reactivity and Molecular Structure.
by:
(Electronic resources)
Computational Studies of the Photophysical, Structural, and Catalytic Properties of Complex Chemical Systems.
by:
(Electronic resources)
Improving Wavefunction Efficiency by Tessellating Correlation Factors and Coupled State-Specific Optimization.
by:
(Electronic resources)
Uv-Curable Hybrid Sol-Gel Materials: The Development and Application of a 3-Methacryloxypropytrimethoxysilane-Derived Coating.
by:
(Electronic resources)
Dynamics of Surfaces and Interfaces : = From First-Principles Modeling to Machine-Learning Molecular Dynamics.
by:
(Electronic resources)
Domain-Knowledge-Guided Machine Learning towards Accurate Materials Property Prediction and Materials Discovery.
by:
(Electronic resources)
Computational Molecular Design for Developing Metal-Free Organic Emissive Materials.
by:
(Electronic resources)
Accelerating the Discovery of Materials for Energy Capture and Energy Storage Using Quantum Chemistry and Machine Learning.
by:
(Electronic resources)
Expanding the Capabilities of Atmospheric Chemistry Models and Datasets Using Machine Learning and Data-Driven Methods.
by:
(Electronic resources)
Investigating the Fundamental Kinetics of BiofuelCombustion Behavior via a Semi-Automated, Theory-based approach.
by:
(Electronic resources)
The Study of Nitrogen-Containing Molecules of Astrochemical Importance Using Rotational Spectroscopy and Computational Chemistry.
by:
(Electronic resources)
Evaluation of the Energetic Factors in Crystalline Pharmaceuticals Using Solid-State Density Functional Theory and Low-Frequency Vibrational Spectroscopy.
by:
(Electronic resources)
Computational Methods Applied to the Study of the Structure, Spectra, and Reactivity of Small Organic Molecules.
by:
(Electronic resources)
Electronic Structure Based Investigations of Hybrid Perovskites and their Nanostructures.
by:
(Electronic resources)
Predictive Spectroscopic and Thermodynamic Properties of Complex Solutions and Interfaces.
by:
(Electronic resources)
Computational chemistry = introduction to the theory and applications of molecular and quantum mechanics /
by:
(Electronic resources)
Multi-Scale Computational Chemistry Approach for Understanding the Porous Materials: The MOF-253-Based Catalyst Example = = 以多尺度計算化學方法理解孔洞材料： 以基於 MOF-253 的催化劑為例 /
by:
(Electronic resources)
Deep Learning Accelerated Studies of Electrochemical Systems - Applications in the Analysis of Wire Electrodes and Cyclic Voltammetry.
by:
(Electronic resources)
Chemical and Physical Interfacial Processes Underlying Environmental Water.
by:
(Electronic resources)
Nucleic Acid Structure and Interactions Revealed by Computer Simulations.
by:
(Electronic resources)
Computational Studies of Biological Systems and Nanomaterials and Their Applications.
by:
(Electronic resources)
Microwaves for Intensified Chemical Manufacturing: Applications to Biomass Processing.
by:
(Electronic resources)
Unraveling Foldamer Secondary Structure: A Computational Investigation of New Folding Oligomers.
by:
(Electronic resources)
A Machine Learning-Driven Methodology for the Design of Exchange-Correlation Functionals.
by:
(Electronic resources)
Investigations into Proton Transfer and Energy Conversion Using Machine Learning and Quantum Chemistry /
by:
(Electronic resources)
Integrating Machine Learning and Protein Structural Features to Predict Drug Toxicity.
by:
(Electronic resources)
Quantitative Evaluation of Simultaneous Selective Ion Clustering and Hydrogen/Deuterium Exchange.
by:
(Electronic resources)
An Optimization Framework for Kinetic Model Building from Concentration and Spectroscopic Data.
by:
(Electronic resources)
Expanding the Atomistic Study of the Optical and Electronic Properties of Nanomaterials.
by:
(Electronic resources)
Investigations of Point Defect Properties and Dislocation Mechanisms in the Equiatomic Nb-Mo-Ta-W Refractory Alloy by Computational Modeling and Simulations.
by:
(Electronic resources)
Grand Canonical Approach to Modeling Dynamic Catalysts: From Thermal to Electro-Catalysis, From Clusters to Surfaces.
by:
(Electronic resources)
Computational Approaches for the Design and Screening of Novel Biopolymers.
by:
(Electronic resources)
Block Copolymers and Chirality: Interplay Between Conformations and Structures.
by:
(Electronic resources)
Molecular Simulations Based Pore Structure Characterization of Nanoporous Materials /
by:
(Electronic resources)
Designing a Database Generator Software for Storing the Properties of Binary and Ternary Mixtures /
by:
(Electronic resources)
Reactions of Light Hydrocarbons in Acid Zeolites Using Electronic Structure Calculations /
by:
(Electronic resources)
A Deeper Understanding of Material Properties Through Computational Model Development /
by:
(Electronic resources)
Leveraging Computational Chemistry and Data Science Tools to Enhance Reaction Development /
by:
(Electronic resources)
Computational Predictions of the Thermochemical Properties of Metal Oxides and Hydrolysis of Actinide Oxides /
by:
(Electronic resources)
Advancing the Chemical Understanding of Hydrogen Sulfide and Related Reactive Sulfur Species With Small Molecule Tools for Delivery and Sensing /
by:
(Electronic resources)
Accurate Quantum Descriptions of Proton and Electron Motion in Molecular Systems /
by:
(Electronic resources)
Towards Realizing Computationally Driven Experimental Discovery of Heterogeneous Catalysts /
by:
(Electronic resources)
The Discovery and Design of Rare-Earth-Free Magnets Using Machine Learning /
by:
(Electronic resources)
Machine Learned Coarse Grained Force Fields for Dimensionality Reduction in Computational Materials Design /
by:
(Electronic resources)
Computational Study of Redox-Active Protein Residues and Biological Proton-Coupled Electron Transfer /
by:
(Electronic resources)
Development of Dual-Scan Nuclear Magnetic Resonance (NMR) Pulse Programs for Spin-Lattice Relaxation Measurements /
by:
(Electronic resources)
Compositionally Diverse Calcium-Silicate-Hydrate Gel Structures and Ion Adsorption Mechanisms Studied Through Molecular Modeling /
by:
(Electronic resources)
Mechanistic Studies Into Visible-Light Driven Hydrodesulfurization Reactions for C-C Coupling /
by:
(Electronic resources)
Harnessing Electron Storage in Photoelectrocatalysis: A Study of Energy Conversion Beyond Illumination /
by:
(Electronic resources)
Characterizing Electrospray Performance of Hydroxylammonium Nitrate (HAN) and 2-Hydroxyethylhydrazinium Nitrate (HEHN) Ionic Liquids by Mass Spectrometry and Dynamics Simulations /
by:
(Electronic resources)
The Design of Bimetallic Catalysts for the Upgrading of Carboxylic Acids /
by:
(Electronic resources)
Theoretical Modeling of Nanoscale Systems: Applications and Method Development /
by:
(Electronic resources)
In Silico Analysis of Donor-Acceptor Based π-Conjugated Compounds for Organic Solar Material: A DFT/TD-DFT Study /
by:
(Electronic resources)
Density Functional Studies of Molecular Separation and Charge Transport /
by:
(Electronic resources)
Modeling, Optimization, and Machine Learning Insights for Room Temperature H₂ Storage and CO₂ Capture in Metal-Organic Frameworks /
by:
(Electronic resources)
Chemical Reactions and Thermodynamics of Molten Salts Using Ab Initio-Based Machine Learning Models /
by:
(Electronic resources)
First-Principles DFT Study of Imide and Fluoride Analogs of Silicon Oxide, Silicon Oxynitride, and Their Alloys /
by:
(Electronic resources)
The Development and Application of Machine Learning for Drug Discovery and Drug Response Prediction for Personalized Cancer Treatment /
by:
(Electronic resources)
Enterprise-Wide Optimization Under Uncertainties and Disruptions: Developing a Framework for Integrated, Resilient, and Sustainable Supply Chain Modelling and Optimization /
by:
(Electronic resources)
Investigating DNA Damage Caused by Reactive Oxygen and Nitrogen Species via Guided-Ion-Beam Scattering and Computational Techniques /
by:
(Electronic resources)
Machine Learning Interatomic Potentials for First-Principles Electrochemistry.
by:
(Electronic resources)
Modern Computational Approaches to Nonlinear Discrete Optimization and Applications in Process Systems Engineering = = Enfoques Computacionales Modernos a la Optimizacion Discreta No Lineal y Aplicaciones en la Ingenieria de Procesos.
by:
(Electronic resources)
Predicting, Engineering and Interpreting Gene Regulatory Sequences and Proteins with Deep Learning.
by:
(Electronic resources)
Hydrated Proton Structure and Transport in Complex Heterogeneous Systems.
by:
(Electronic resources)
Importance Learning: New Methods to Efficiently Model Heterogeneous Catalysts with Quenched Disorder.
by:
(Electronic resources)
Using Molecular Simulations as an Integral Tool for Modeling Ionic Liquid Crystals and Colloidal Clusters.
by:
(Electronic resources)
Numerical and Machine Learning Assisted Simulations of Complex Polymer Systems.
by:
(Electronic resources)
Computational and Theoretical Methods for Stress Modulated Phase Transition in Solid State Materials with Applications to Two Dimensional MoTe2.
by:
(Electronic resources)
Expanding the Electronic Structure Toolkit for f-Element Chemistry : = Advances, Best Practices, and Examples.
by:
(Electronic resources)
Computational Approach Toward Rational Device Engineering of Organic Photovoltaics.
by:
(Electronic resources)
Process Design, Techno-Economic Analysis, and Life Cycle Assessment of Adipic Acid Production from Lignin.
by:
(Electronic resources)
Understanding Gas and Energy Storage in Geological Formations With Molecular Simulations.
by:
(Electronic resources)
Show more
Fewer
Subjects