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Methods

Portals

Computational Chemistry List

Handbooks

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

Frontiers in Quantum Systems in Chemistry and Physics, ed S Wilson, P J Grout, J Maruani, G Delgado-Barrio, P Piecuch (Springer, 2008)

Handbook of materials modeling, ed Yip S (Springer, 2005)

Fundamental world of quantum chemistry, ed Brandas E J, Kryachko E S (Springer, 2003), 3 vol.

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

Modern electronic structure theory, ed Yarkony D (WSPC, 1995), 2 vol.

Textbooks

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

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

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

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

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

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

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

V Magnasco, Methods of Molecular Quantum Mechanics (Wiley, 2009)

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

C Trindle, D Shillady, Electronic Structure Modeling: Connections Between Theory and Software (CRC, 2008)

B M Rode, T S Hofer, M D Kugler, The basics of theoretical and computational chemistry (Wiley, 2007)

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

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

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

R M Martin, Electronic structure: Basic theory and practical methods (CUP, 2004)

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

G C Schatz, M A Ratner, Quantum mechanics in chemistry (Courier Dover, 2002)

M Mueller, Fundamentals of Quantum Chemistry Molecular Spectroscopy and Modern Electronic Structure Computations (Kluwer, 2002)

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

A Hinchliffe, Modelling molecular structures (Wiley, 2000), 2ed

M Springborg, Methods of electronic-structure calculations: from molecules to solids (Wiley, 2000)

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

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

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

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

T Clark, A handbook of computational chemistry (Wiley, 1985)

R G Parr, The quantum theory of molecular electronic structure (Benjamin, 1972)


Computational Chemistry, ed M Olivucci (LCPP, Univ di Siena)

The Orbitron: a gallery of atomic orbitals and molecular orbitals on the WWW, ed Winter M (Sheffield Univ, 2006)

Rogers D W, Computational chemistry using the PC (Wiley, 2003), 3ed

Романова Т А, Краснов П О, Качин С В, Аврамов П В, Теория и практика компьютерного моделирования нанообъектов: Справочное пособие (Красноярск, ИПЦ КГТУ, 2002)

Schaefer H, Selected lecture topics (2000)

Miscellaneous

T Mueller, A G Kusne, R Ramprasad, Machine Learning in Materials Science: Recent Progress and Emerging Applications, RCC 29, 186 (2016)

Papanikolaou N, Zeller R, Dederichs P H, Conceptual improvements of the KKR method, JPC 14, 2799 (2002)

Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D, Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, RMP 64, 1045 (1992)

Schatz G C, The analytic representation of electronic potential-energy surfaces, RMP 61, 669 (1989)