C J Cramer, Essentials of computational chemistry: theories and models (Wiley, 2004), 2nd ed – library, google
F Jensen, Introduction to computational chemistry (Wiley, 2007), 2nd ed – library, google
A Szabo, N S Ostlund, Modern quantum chemistry: Introduction to advanced electronic structure theory (Dover Pub, 1996) – library, google
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, 2004) – google
R A Evarestov, Quantum chemistry of solids: LCAO treatment of crystals and nanostructures (Springer, 2012), 2ed – library, google
Handbook of Computational Chemistry, ed J Leszczynski (Springer, 2017), 2ed
Encyclopedia of Computational Chemistry, ed P von Rague Schleyer (Wiley, 1998)
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
Other textbooks and handbooks from here
Browsable and searchable library (look here for articles and here for books)
Gallery of crystal and molecular structures
Scientific software and related questions
per lecture
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 Computational chemistry comparison and benchmark database
Benchmark Energy and Geometry Database
Materials Project (MIT, LBNL)
aflowlib.org (Duke U)
Molecular Space (Harvard U) – conjugated polymers
Bilbao Crystallographic Server
Atomic Spectra Database (NIST)
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W D Callister Jr, D G Rethwisch, Materials science and engineering (Wiley, 2014), 9ed
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
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I N Levine, Quantum chemistry (Pearson, 2013), 7ed
D A Papaconstantopoulos, Handbook of the band structure of elemental solids (Springer, 2015), 2ed
W A Harrison, Electronic structure and the properties of solids (Dover, 1989), 2ed – google
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