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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 H¨¹ckel 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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