Computational chemistry.

Computational Modeling of (De)-Solvation Effects and Protein Flexibility in Protein-Ligand Binding Using Molecular Dynamics Simulations. by: (書目-電子資源)

Integrated in silico-in vitro Approaches to Toxicity Assessment and Molecular Design in 21st Century. by: (書目-電子資源)

Molecular Modeling of Diffusion in Condensed Organic Systems. by: (書目-電子資源)

Understanding and Predicting the Kinetic Behavior of Metal Oxide Materials for Solar Thermochemical Hydrogen Production. by: (書目-電子資源)

Current-Constrained Reduced-Density-Matrix Theory for Molecular Conductivity. by: (書目-電子資源)

Accounting for Chemical Change in Classical and QM-Hybrid Molecular Dynamics Simulations of Proteins and Metalloproteins. by: (書目-電子資源)

Machine Learning for Small Molecule Lead Optimization. by: (書目-電子資源)

Drug Repurposing for Covid-19 Using Molecular Docking Tools. by: (書目-電子資源)

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: (書目-電子資源)

New horizons in computational chemistry software by: (書目-電子資源)

A Combustion Model for Multi-Component Fuels Based on Relative Reactivity and Molecular Structure. by: (書目-電子資源)

Predicting, Engineering and Interpreting Gene Regulatory Sequences and Proteins with Deep Learning. by: (書目-電子資源)

Computational Studies of the Photophysical, Structural, and Catalytic Properties of Complex Chemical Systems. by: (書目-電子資源)

Importance Learning: New Methods to Efficiently Model Heterogeneous Catalysts with Quenched Disorder. by: (書目-電子資源)

Expanding the Electronic Structure Toolkit for f-Element Chemistry : = Advances, Best Practices, and Examples. by: (書目-電子資源)

A Molecular Dynamics Study of Structural Modifications of Perarylphosphonium Based Ionic Liquids on the Melting Point. by: (書目-電子資源)

Investigating the Fundamental Kinetics of BiofuelCombustion Behavior via a Semi-Automated, Theory-based approach. by: (書目-電子資源)

Evaluation of the Energetic Factors in Crystalline Pharmaceuticals Using Solid-State Density Functional Theory and Low-Frequency Vibrational Spectroscopy. by: (書目-電子資源)

Computational Methods Applied to the Study of the Structure, Spectra, and Reactivity of Small Organic Molecules. by: (書目-電子資源)

Developments in Auxiliary Field Quantum Monte Carlo for Molecules. by: (書目-電子資源)

Predictive Spectroscopic and Thermodynamic Properties of Complex Solutions and Interfaces. by: (書目-電子資源)

Computational chemistry = introduction to the theory and applications of molecular and quantum mechanics / by: (書目-電子資源)

Analyzing and Optimizing an Array of Low-Cost Gas Sensors for use in an Air Quality Measurement Device with Machine Learning. by: (書目-電子資源)

Uncertainty in Combustion Reaction Rates and Its Effects on Combustion Simulations. by: (書目-電子資源)

Computational Studies of Catalysis: Bioinorganic, Inorganic, and Organometallic Chemistry. by: (書目-電子資源)

Fast, Atomic-Level Simulations of the Forced Unfolding of Proteins Using a New Membrane Burial Potential. by: (書目-電子資源)

Multiscale Modeling and Machine Learning Studies of the Diffusion of Silicon and Intrinsic Defects in III-V Semiconductors. by: (書目-電子資源)

Surface Chemistry of Model Oxygenates on Nickel and Platinum Single Crystals for Bio-Oil Upgrading and Synthesis of Renewable Chemicals. by: (書目-電子資源)

Scalable Molecular Design Using Reversible Jump MCMC and Stochastic Approximation. by: (書目-電子資源)

Data Science in Scanning Probe Microscopy: Advanced Analytics and Machine Learning. by: (書目-電子資源)

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: (書目-電子資源)

Advancing the Computational Exploration for Thermoelectric Materials. by: (書目-電子資源)

Prediction of Drug-drug Interaction Potential Using Machine Learning Approaches. by: (書目-電子資源)

Polymer Infiltration under Extreme Confinement. by: (書目-電子資源)

Exploring Complex Cellular Membranes Containing Lipids, Cholesterols, Proteins, and Gangliosides Using Molecular Simulations. by: (書目-電子資源)

Investigation of Organic Dyes for Dye-Sensitized and Organic Solar Cell Applications. by: (書目-電子資源)

First Principles Study of Spinel Electrode Materials in Lithium Ion Batteries. by: (書目-電子資源)

Ab Initio Investigations of Gas Adsorption on Buckybowls. by: (書目-電子資源)

First Principles Studies of Aqueous Systems at Ambient and Extreme Conditions. by: (書目-電子資源)

Thermodynamic Screening of Reaction Chemistries for Atomic Layer Etching of Metals. by: (書目-電子資源)

Mesoscale Modeling of Polymer Gels and Polymer Nanocomposites. by: (書目-電子資源)

Developing and Applying Nonadiabatic Dynamics Methods for Nanoscale and Periodic Systems. by: (書目-電子資源)

Bayesian Modeling of Single Cell Expression. by: (書目-電子資源)

Machine Learning Towards Large-Scale Atomistic Simulation and Materials Discovery. by: (書目-電子資源)

Machine Learning Methods for Protein Design and Protein-Ligand Docking. by: (書目-電子資源)

QSPR/QSAR analysis using SMILES and quasi-SMILES by: (書目-電子資源)

Hydrated Proton Structure and Transport in Complex Heterogeneous Systems. by: (書目-電子資源)

Explaining Water's Surface. by: (書目-電子資源)

Improving Wavefunction Efficiency by Tessellating Correlation Factors and Coupled State-Specific Optimization. by: (書目-電子資源)

Geometric Algorithms for Interpretable Manifold Learning. by: (書目-電子資源)

Multi-Scale Protein Design Utilzing Symmetry. by: (書目-電子資源)

Uv-Curable Hybrid Sol-Gel Materials: The Development and Application of a 3-Methacryloxypropytrimethoxysilane-Derived Coating. by: (書目-電子資源)

Semiempirical Methods for Excited States of Nanomaterials. by: (書目-電子資源)

Using Molecular Simulations as an Integral Tool for Modeling Ionic Liquid Crystals and Colloidal Clusters. by: (書目-電子資源)

Numerical and Machine Learning Assisted Simulations of Complex Polymer Systems. by: (書目-電子資源)

Machine Learning Methods for Advancing Computational Chemistry. by: (書目-電子資源)

Computational and Theoretical Methods for Stress Modulated Phase Transition in Solid State Materials with Applications to Two Dimensional MoTe2. by: (書目-電子資源)

Dynamics of Surfaces and Interfaces : = From First-Principles Modeling to Machine-Learning Molecular Dynamics. by: (書目-電子資源)

Domain-Knowledge-Guided Machine Learning towards Accurate Materials Property Prediction and Materials Discovery. by: (書目-電子資源)

Computational Molecular Design for Developing Metal-Free Organic Emissive Materials. by: (書目-電子資源)

Open-Source Workflows for Reproducible Molecular Simulation. by: (書目-電子資源)

Accelerated Discovery of New Materials for Oxygen Evolution Reaction. by: (書目-電子資源)

Accelerating the Discovery of Materials for Energy Capture and Energy Storage Using Quantum Chemistry and Machine Learning. by: (書目-電子資源)

Computational Approach Toward Rational Device Engineering of Organic Photovoltaics. by: (書目-電子資源)

Process Design, Techno-Economic Analysis, and Life Cycle Assessment of Adipic Acid Production from Lignin. by: (書目-電子資源)

Modeling Transition Metal Surface Reconstruction in CO Gas Environment. by: (書目-電子資源)

Understanding Gas and Energy Storage in Geological Formations With Molecular Simulations. by: (書目-電子資源)

Expanding the Capabilities of Atmospheric Chemistry Models and Datasets Using Machine Learning and Data-Driven Methods. by: (書目-電子資源)

The Study of Nitrogen-Containing Molecules of Astrochemical Importance Using Rotational Spectroscopy and Computational Chemistry. by: (書目-電子資源)

Electronic Structure Based Investigations of Hybrid Perovskites and their Nanostructures. by: (書目-電子資源)

Electronic Properties and Reactivity of Triarylcarbenium Ions. by: (書目-電子資源)

q-RASAR = a path to predictive cheminformatics / by: (書目-電子資源)