General references

Recommended textbooks: molecular systems

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C J Cramer, Essentials of computational chemistry: theories and models (Wiley, 2004), 2nd ed – google

F Jensen, Introduction to computational chemistry (Wiley, 2007), 2nd ed – google

A Szabo, N S Ostlund, Modern quantum chemistry: Introduction to advanced electronic structure theory (Dover Pub, 1996) – google

Recommended textbooks: solid state systems

F Giustino, Materials Modelling using Density Functional Theory (OUP, 2014) – google

D Sholl, J Steckel, Density functional theory: A practical introduction (Wiley, 2009) – google

R M Martin, Electronic structure: Basic theory and practical methods (CUP, 2020), 2ed – google

R A Evarestov, Quantum chemistry of solids: LCAO treatment of crystals and nanostructures (Springer, 2012), 2ed – google


Handbook of Computational Chemistry, ed J Leszczynski (Springer, 2017), 2ed

Encyclopedia of Computational Chemistry, ed P von Rague Schleyer (Wiley, 1998)

Other textbooks (chronological order)

L Piela, Ideas of Quantum Chemistry (Elsevier, 2013) 2ed – google

P W Atkins, R S Friedman, Molecular quantum mechanics (OUP, 2011), 5ed – google

J H Jensen, Molecular Modeling Basics (CRC, 2010) – google

T Heine, J Joswig, A Gelessus, Computational Chemistry Workbook (Wiley, 2009) – google

I N Levine, Quantum chemistry (Prentice Hall, 2009), 6ed – google

A Hinchliffe, Molecular Modelling for Beginners (Wiley, 2008), 2ed google

J P Lowe, K A Peterson, Quantum chemistry (Elsevier, 2006), 3ed – google

W J Hehre, A Guide to Molecular Mechanics and Quantum Chemical Calculations (Wavefunction, 2003) – Spartan

D Young, Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems (Wiley, 2001) – google

T Helgaker, P Jorgensen, J Olsen, Molecular electronic-structure theory (Wiley, 2000)

K Ohno, K Esfarjani, Y Kawazoe, Computational materials science (Springer, 1999) – google

J B Foresman, A Frisch, Exploring chemistry with electronic structure methods (Gaussian, 1996), 2ed – librarywebsite


Other references and resources


Gallery of crystal and molecular structures

Scientific software and related questions

Topical references

per lecture


Crystal structures

Crystallography Open Database

Inorganic crystal structure database (demo)

Crystallographic and Crystallochemical Database for Mineral and their Structural Analogues

American Mineralogist Crystal Structure Database

WebCSD (Cambridge Structural Database online) – commercial


NIST Chemistry WebBook


Benchmark calculations

NIST Computational chemistry comparison and benchmark database

Benchmark Energy and Geometry Database


NIST databases

Materials Project (MIT, LBNL) (Duke U)

Molecular Space (Harvard U) – conjugated polymers

Other Internet resources

Bilbao Crystallographic Server

Computational Chemistry List

EMSL Basis Set Exchange

Atomic Spectra Database (NIST)

Background textbooks

Quantum mechanics

Ландау Л Д, Лифшиц Е М, Теоретическая физика. Т. 3. Квантовая механика (Наука, 1989)

Statistical physics

Ландау Л Д, Лифшиц Е М, Теоретическая физика. Т. 5. Статистическая физика. Ч. 1 (Наука, 1995)

Materials science

W D Callister Jr, D G Rethwisch, Materials science and engineering (Wiley, 2014), 9ed

Quantum chemistry

D G Pettifor, Bonding and structure of molecules and solids (Clarendon Press, Oxford, 1995)

T A Albright, J K Burdett, M-H Whangbo, Orbital interactions in chemistry (Wiley, 2013), 2ed

F Weinhold, C Landis, Valency and bonding: a natural bond orbital donor-acceptor perspective (CUP, 2005) – google

R Hoffmann, Solids and Surfaces: A Chemist's View of Bonding in Extended Structures (VCH, 1988)

I N Levine, Quantum chemistry (Pearson, 2013), 7ed

D A Papaconstantopoulos, Handbook of the band structure of elemental solids (Springer, 2015), 2ed

Condensed matter physics

W A Harrison, Electronic structure and the properties of solids (Dover, 1989), 2ed – google

N W Ashcroft, N D Mermin, Solid state physics (Cengage Learning, 1976)

C Kittel, Introduction to Solid State Physics (Wiley, 2005), 8ed

Soft matter physics

M P Allen, D J Tildesley, Computer simulation of liquids (OUP, 1987)