electrolite documents

Ivan S. Ufimtsev and Todd J. Martínez- Graphical Processing Units for Quantum Chemistry
Documents Ivan S. Ufimtsev and Todd J. Martínez- Graphical Processing Units for Quantum Chemistry
C. David Sherrill- An Introduction to Hartree-Fock Molecular Orbital Theory
Documents C. David Sherrill- An Introduction to Hartree-Fock Molecular Orbital Theory
Frank Rioux- Enriching Quantum Chemistry with Mathcad
Documents Frank Rioux- Enriching Quantum Chemistry with Mathcad
Lucas Visscher- An introduction to Relativistic Quantum Chemistry
Documents Lucas Visscher- An introduction to Relativistic Quantum Chemistry
Niklaas Jan Buurma- Water, a Unique Medium for Organic Reactions
Documents Niklaas Jan Buurma- Water, a Unique Medium for Organic Reactions
Chem 59-250- The Delocalized Approach to Bonding: Molecular Orbital Theory
Documents Chem 59-250- The Delocalized Approach to Bonding: Molecular Orbital Theory
Qualitative Molecular Orbital Theory (QMOT)
Documents Qualitative Molecular Orbital Theory (QMOT)
Warren J. Hehre and Alan J. Shusterman- Molecular Modeling in Undergraduate Chemistry Education
Documents Warren J. Hehre and Alan J. Shusterman- Molecular Modeling in Undergraduate Chemistry Education
Andrew James Williamson- Quantum Monte Carlo calculations of electronic excitations
Documents Andrew James Williamson- Quantum Monte Carlo calculations of electronic excitations
H. Chen et al- Control of substituent ligand over current through molecular devices: An ab initio molecular orbital theory
Documents H. Chen et al- Control of substituent ligand over current through molecular devices: An ab initio molecular orbital theory
Fang Peng et al- Tackling Component Interoperability in Quantum Chemistry Software
Documents Fang Peng et al- Tackling Component Interoperability in Quantum Chemistry Software
Ivan S. Ufimtsev and Todd J. Martinez- Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
Documents Ivan S. Ufimtsev and Todd J. Martinez- Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
John E. Stone et al- High Performance Computation and Interactive Display of Molecular Orbitals on GPUs and Multi-core CPUs
Documents John E. Stone et al- High Performance Computation and Interactive Display of Molecular Orbitals on GPUs and Multi-core CPUs
G. Giupponi, M.J. Harvey and G. De Fabritiis- The impact of accelerator processors for high-throughput molecular modeling and simulation
Documents G. Giupponi, M.J. Harvey and G. De Fabritiis- The impact of accelerator processors for high-throughput molecular modeling and simulation
Mark A. Watson et al- Accelerating correlated quantum chemistry calculations using graphical processing units
Documents Mark A. Watson et al- Accelerating correlated quantum chemistry calculations using graphical processing units
James C. Phillips and John E. Stone- Probing Biomolecular Machines with Graphics Processors
Documents James C. Phillips and John E. Stone- Probing Biomolecular Machines with Graphics Processors
Randell L. Mills- The Hydrogen Atom Revisited
Documents Randell L. Mills- The Hydrogen Atom Revisited
Lecture 23: Introduction to Valence Bond Theory
Documents Lecture 23: Introduction to Valence Bond Theory
Y. Y. Liang et al- Ab initio study of single-molecule rotation switch based on nonequilibrium Green’s function theory
Documents Y. Y. Liang et al- Ab initio study of single-molecule rotation switch based on nonequilibrium Green’s function theory
Vladimiro Mujica et al- Molecular Wire Junctions: Tuning the Conductance
Documents Vladimiro Mujica et al- Molecular Wire Junctions: Tuning the Conductance
E.G. Petrov, V. May and P. Hanggi- Spin-boson description of electron transmission through a molecular wire
Documents E.G. Petrov, V. May and P. Hanggi- Spin-boson description of electron transmission through a molecular wire