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[资源] Theoretical and Quantum Chemistry at the Dawn of the 21st Century

Theoretical and Quantum Chemistry at the Dawn of the 21st Century

Table of Contents

Theoretical Analysis: Electronic, Raman, Vibrational and Magnetic Properties of Cunag (N=1-12) Nanoalloy Clusters

Shape-Similarity Measures of Transition Structure Electron Densities as Tools to Assess Similarities of Reactions and Conformational Changes of Molecules

Supervised Distance Metric Learning and Curse of Dimensionality

Spectral Learning for Chemical Prediction 

A Polynomial-Scaling Algorithm for Computing the Probability of Observing Specified Numbers of Electrons in Multiple Domains Using Correlation Functions

Some Useful Procedures and Concepts in QSAR/QSPR

Time-Dependent Density Functional Theory

Applications of Leveling Methods to Properties of Small Molecules and Protein Systems

The Network Representation of Chemical Space: A New Paradigm

An Application of the Maximum Principle in Chemistry: A Method to Locate Transition States

Kinetic Stability of Noble Gas Atoms within Single-Walled AIN and GaN Nanotubes

One-Electron Densities of Harmonium Atoms

Understanding Structure-Property Relationships in Extended Octaphyrins

Insights into Molecular Electronic Structure from Domain-Averaged Fermi Hole (DAFH) and Bond Order Analysis Using Correlated Density Matrices

Back to the: Using Matrix Functions of Hückel Hamiltonian for Quantum Interference

Effect of the Solvent on the Conformational Behavior of the Alanine Dipeptide in Explicit Solvent Simulations

Exact Energy-Density Relationships for Sum of Screened Coulomb Potentials

Three-Particle Non-Born-Oppenheimer Systems

On the Use of Quantum Mechanical Solvation Continuum Models in Drug Design: IEF/PCM-MST Hydrophobic Descriptors in 3D-QSAR Analysis of Ampa Inhibitors

Statistically Independent Effective Electrons for Multideterminant Wavefunctions

The Yottaflop Frontier of Atomistic Molecular Dynamics Simulations

The Electron Pairing Approach in Natural Orbital Functional Theory

Measuring the Effect of Density Errors When Using Density Functional Approximations

Excited State Intramolecular Proton Transfer (ESIPT) Processes: A Brief Overview of Computational Aspects, Conformational Changes, Polymorphism, and Solvent Effects

Local Environments in Inorganic Solids: From Fast-Ion Conduction to Radiation Damage in Oxides
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