Annual reports in computational chemistry.

Annual reports in computational chemistry. v. 8 /

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and indu...

Πλήρης περιγραφή

Λεπτομέρειες βιβλιογραφικής εγγραφής
Άλλοι συγγραφείς: Wheeler, Ralph A.
Μορφή: Ηλ. βιβλίο
Γλώσσα:English
Έκδοση: Oxford : Elsevier, 2012.
Θέματα:
Chemistry > Data processing.
Chemistry > Computer simulation.
SCIENCE > Chemistry > Clinical.
Electronic books.
Διαθέσιμο Online:Full Text via HEAL-Link
Πίνακας περιεχομένων:
  • Front Cover; Annual Reports in Computational Chemistry; Copyright; Contents; Contributors; Preface; Section A
  • Quantum Chemistry; Chapter One
  • A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table; 1. INTRODUCTION; 2. COMPUTATIONAL APPROACH TO RELIABLE THERMOCHEMICAL PREDICTIONS; 3. HOW ACCURATE AND RELIABLE IS THE FPD METHOD?; ACKNOWLEDGMENTS; REFERENCES; Chapter Two
  • Ab Initio Composite Approaches: Potential Energy Surfaces and Excited Electronic States; 1. INTRODUCTION; 2. FORMULATION OF MR-CCCA.
  • 3. FORMULATION OF MRCI-BASED COMPOSITE APPROACH4. PREDICTABILITY USING MR-CCCA; 5. CONCLUSIONS AND REMARKS; ACKNOWLEDGMENTS; REFERENCES; Chapter Three
  • On the Orthogonality of Orbitals in Subsystem Kohn-Sham Density Functional Theory; 1. INTRODUCTION; 2. THEORY; 3. CONCLUSIONS; ACKNOWLEDGMENTS; REFERENCES; Section B
  • Biological Modeling; Chapter Four
  • Structural Models and Molecular Thermodynamics of Hydration of Ions and Small Molecules; 1. INTRODUCTION; 2. ENERGY FUNCTION APPROXIMATIONS; 3. STATISTICAL MECHANICS WITH LOCAL STRUCTURAL INFORMATION: QCT.
  • 4. STATISTICAL MECHANICAL MODELING OF IONIC CORRELATIONS5. CONCLUSIONS AND OUTLOOK; ACKNOWLEDGMENTS; REFERENCES; Chapter Five
  • A Review of Physics-Based Coarse-Grained Potentials for the Simulations of Protein Structure and Dynamics; 1. INTRODUCTION; 2. CG MODELS; 3. SOLVENT MODELS; 4. PROTEIN MODELING; 5. CONCLUDING REMARKS; REFERENCES; Section C
  • Bioinformatics; ChapterSix
  • Poisson-Boltzmann Implicit Solvation Models; 1. INTRODUCTION; 2. BIOLOGICAL APPLICATIONS; 3. FORCE FIELD CONSIDERATIONS; 4. NUMERICAL SOLVERS; 5. DISTRIBUTIVE AND PARALLEL IMPLEMENTATION.
  • 6. force and dynamics calculations7. limitations; references; subject index; cumulative index.

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