Multilevel X-Pol: A Fragment-based Method with Mixed Quantum Mechanical Representations of Different Fragments

Keywords

Density functional theory, Fragment (logic), Gaussian, Quantum, Chemistry

References

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Cited by

• Development of fragment-based quantum mechanical methods and combined quantum mechanical and molecular mechanical methodsYingjie Wang — 2014
• Quantum mechanical force field for water with explicit electronic polarization.Jaebeom Han, Michael J. M. Mazack, Peng Zhang — 2013
• Predicting pKa in Implicit Solvents: Current Status and Future Directions*Junming Ho — 2014
• A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fieldsTimothy J. Giese, Haoyuan Chen, Thakshila Dissanayake — 2013
• Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force FieldsJiali Gao, Donald G. Truhlar, Yingjie Wang — 2014
• Derivatives of the approximated electrostatic potentials in unrestricted Hartree–Fock based on the fragment molecular orbital method and an application to polymer radicalsHiroya Nakata, Dmitri G. Fedorov, Satoshi Yokojima — 2014
• Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital method.Hiroya Nakata, Michael W. Schmidt, Dmitri G. Fedorov — 2014
• A theoretical view of protein dynamics.Modesto Orozco — 2014
• Modeling the interaction and energetics of biological molecules with a polarizable force fieldYue Shi — 2013
• The critical effect of polarization on the dynamical structure of guanine quadruplex DNA.Jianing Song, Changge Ji, John Z. H. Zhang — 2013
• Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters.Arjun Saha, Krishnan Raghavachari — 2014
• Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations.Joachim Friedrich, Haoyu Yu, Hannah R. Leverentz — 2014
• The use of many-body expansions and geometry optimizations in fragment-based methods.Dmitri G. Fedorov, Naoya Asada, Isao Nakanishi — 2014
• MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-QuadruplexJunming Ho, Michael B. Newcomer, Christina Ragain — 2014
• Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides.Miho Isegawa, Bo Wang, Donald G. Truhlar — 2013
• Recent Advances toward a General Purpose Linear-Scaling Quantum Force FieldTimothy J. Giese, Ming Huang, Haoyuan Chen — 2014
• Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy.Raghunath O. Ramabhadran, Krishnan Raghavachari — 2013
• Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent InteractionsTimothy J. Giese, Haoyuan Chen, Ming Huang — 2014
• Multipolar Ewald Methods, 1: Theory, Accuracy, and PerformanceTimothy J. Giese, Maria T. Panteva, Haoyuan Chen — 2014
• Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe MoleculesRui-Jie Xue, Adam Grofe, Yin He — 2016

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