General references
Recommended textbooks: molecular systems
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
Handbooks
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 – library, website
Other references and resources
Gallery of crystal and molecular structures
Scientific software and related questions
Topical references
per lecture
Databases
Crystal structures
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
Chemistry
Benchmark calculations
NIST Computational chemistry comparison and benchmark database
Benchmark Energy and Geometry Database
Calculations
Materials Project (MIT, LBNL)
aflowlib.org (Duke U)
Molecular Space (Harvard U) – conjugated polymers
Other Internet resources
Bilbao Crystallographic Server
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)