
 

This section contains free ebooks and guides on Theoretical Chemistry, some of the resources in this section can be viewed online and some of them can be downloaded.




Maths for ChemistsAllan Cunningham and Rory WhelanPDF  119 Pages  EnglishThere are already a
range of textbooks available that aim to help chemistry students develop their
mathematical knowledge and skills. This guide is not intended to replace those,
or indeed the notes provided by your lecturers and tutors, but instead it
provides an additional source of material presented in a quick reference style
allowing you to explore key mathematical ideas quickly and succinctly.
 MSc in Theoretical Chemistry Molecular Simulation Methods in ChemistryThomas
OuldridgeOnline  NA Pages  EnglishThis note covers the following topics: Introduction to simulation,
Constant energy Molecular Dynamics, Dynamical simulations in other ensembles,
Monte Carlo sampling, Sampling phase diagrams and accelerating equilibration,
Dynamical sampling of rare events, Issues with simulation.
 Lecture notes on theoretical chemistryFerdinand Gerhard WiechmannOnline  NA Pages  EnglishThis lecture
note explains the following topics: Specific Gravity, Chemical Nomenclature And
Notation, Atoms Atomic Mass Valence, Chemical Formula, Structure Of Molecules,
Chemical Equations And Calculations, Volume And Weight Relations Op Gases, The
Periodic Law.
 Lecture Notes and Instructional Material in Theoretical ChemistryMillard
H. AlexanderOnline  NA Pages  EnglishThis lecture note explains a number of chapters on advanced topics
in various aspects of modern theoretical chemistry. Topics covered includes:
approximation methods, atomic and molecular electronic structure, molecular
spectroscopy, collision theory and chemical kinetics.
 Introduction to Molecular Mechanics by C. David Sherrill(PDF 43p)C.
David SherrillPDF  43 Pages  EnglishThis note covers the following topics: Stretching Interactions,
The ForceField, Stretch Energy, Bend Energy, Torsional Energy, van der Waals
Energy, Electrostatic Energy, Fitting Atomic Charges, The Fluctuating Charge
Model, Other Polarizable Models, Parameterizing the Force Fields and Heats of
Formation.
 Theoretical Chemistry I Quantum Mechanics (PDF 166p)Axel
GrobPDF  166 Pages  EnglishThis note explains the following topics: Wave Mechanics, Fundamental
Concepts of Quantum Mechanics, Quantum Dynamics, Angular Momentum, Approximation
Methods, Symmetry in Quantum Mechanics, Theory of chemical bonding, Scattering
Theory and Relativistic Quantum Mechanics.
 Realistic systems part1(PDF 32p)Karoliina
Honkala, Department of Chemistry, Nanoscience Center, University of JyvaskylaPDF  32 Pages  EnglishThis
note explains the following topics: dband model, BEP line, Sabatier's
principle, Volcano curve, Temperature and pressure gaps, Compensation effect and
Lateral interactions.
 Realistic systems part2 (PDF 9p)Dage
SundholmPDF  9 Pages  EnglishThis note explains the following topics: Thin oxide films , Optimized
adsorption geometries , Optimized transition states, Potential energy diagram,
Pd versus Ni.
 An Introduction to Theoretical Chemistry 








