Încărcări by Electro_Lite

E.G. Petrov, V. May and P. Hanggi- Spin-boson description of electron transmission through a molecular wire

Vladimiro Mujica et al- Molecular Wire Junctions

Y. Y. Liang et al- Ab initio study of single-molecule rotation switch based on nonequilibrium Green’s function theory

Lecture 23

Valence Bond Theory

Randell L. Mills- The Hydrogen Atom Revisited

James C. Phillips and John E. Stone- Probing Biomolecular Machines with Graphics Processors

Mark A. Watson et al- Accelerating correlated quantum chemistry calculations using graphical processing units

Ivan S. Ufimtsev and Todd J. Martınez- Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

G. Giupponi, M.J. Harvey and G. De Fabritiis- The impact of accelerator processors for high-throughput molecular modeling and simulation

John E. Stone et al- High Performance Computation and Interactive Display of Molecular Orbitals on GPUs and Multi-core CPUs

Ivan S. Ufimtsev, and Todd J. Martinez- Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

Ivan S. Ufimtsev and Todd J. Martínez- Graphical Processing Units for Quantum Chemistry

Ivan S. Ufimtsev and Todd J. Martinez- Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

Fang Peng et al- Tackling Component Interoperability in Quantum Chemistry Software

H. Chen et al- Control of substituent ligand over current through molecular devices

Molecular Orbital Theory

Molecular Orbital Theory

Andrew James Williamson- Quantum Monte Carlo calculations of electronic excitations

C. David Sherrill- An Introduction to Hartree-Fock Molecular Orbital Theory

Edward A. Mottel- Molecular Orbital Theory

Warren J. Hehre and Alan J. Shusterman- Molecular Modeling in Undergraduate Chemistry Education

Molecular Orbital Theory

C. David Sherrill- A Brief Review of Elementary Quantum Chemistry

Paul G. Mezey- Computational Aspects of Combinatorial Quantum Chemistry

Peter Politzer and Fakher Abu-Awwad- A Comparative Analysis of Hartree-Fock and Kohn-Sham Orbital Energies

James B. Anderson- Quantum chemistry by random walk

C.A. Gonzalez, R. D. Johnson and K.K. Irikura- Systematic Validation and Improvement of Quantum Chemistry Methods for the Prediction of Physical and Chemical Properties

Serhan Altunata- Generalized Quantum Defect Methods in Quantum Chemistry

Florian Muller-Plathe- Practical Quantum Chemistry

Li Li et al- Adaptive Application Composition in Quantum Chemistry

Z. Huang et al- Entanglement and electron correlation in quantum chemistry calculations

Frank Rioux- Enriching Quantum Chemistry with Mathcad

Computational Quantum Chemistry Part I

Lucas Visscher- An introduction to Relativistic Quantum Chemistry

Trends in Quantum Chemistry

Edward Valeev- Basis Sets in Quantum Chemistry

C.J. Barden and H.F. Schaefer III- Quantum chemistry in the 21st century

Niklaas Jan Buurma- Water, a Unique Medium for Organic Reactions

Sijbren Otto and Jan B. F. N. Engberts- Diels–Alder reactions in water

Andrea Costen- Frontier Molecular Orbital Theory and the Role of Water in the Endo/Exo Diastereoselectivity and Regioselectivity of Intermolecular Diels-Alder Reactions

Chem 59-250- The Delocalized Approach to Bonding

Valence Bond Theory versus Molecular Orbital Theory

Thomas M. Moffett Jr- Molecular Orbital Theory

Molecular Orbital Tutorial

Qualitative Molecular Orbital Theory (QMOT)

Molecular Orbital Theory (MOT)