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The top documents tagged [ab initio methods]
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Chapter 1. Introduction, perspectives, and aims. On the science of simulation and modelling. Modelling at bulk, meso, and nano scale. (2 hours). Chapter
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Chapter 1. Introduction, perspectives, and aims. On the science of simulation and modelling. Modelling at bulk, meso, and nano scale. (2 hours). Chapter
217 views
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A coupled (hybrid) potential QM/MM/MD simulations in Amber Dr. Vladislav Vasilyev Supercomputer Facility The Australian National University
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Basics of molecular dynamics simulations Reduction of the quantum problem to a classical one Parameterization of force fields Boundaries, energy minimization,
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Ceplerley lecture
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Education
Quantum calculations and calculational chemistry
533 views
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Aislinn_Project_2014_Thesis
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X Theoretical Study of the Mechanism of Branching
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Ab Initio and Effective Fragment Potential Dynamics Heather M. Netzloff and Mark S. Gordon Iowa State University
218 views
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Gene Regulatory Networks and Neurodegenerative Diseases Anne Chiaramello, Ph.D Associate Professor George Washington University Medical Center Department
215 views
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Introduction to ab initio methods I Kirill Gokhberg
263 views
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William Barford Are there ab initio methods to estimate the singlet exciton fraction in light emitting polymers ?
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