upward, sci



Computational Chemistry List


Handbook of Materials Modeling. Applications: Current and Emerging Materials, ed W Andreoni, S Yip (Springer, 2020)

Handbook of Materials Modeling. Methods: Theory and Modeling, ed W Andreoni, S Yip (Springer, 2020)

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) – google

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. – google

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

Modern electronic structure theory, ed Yarkony D (WSPC, 1995), 2 vol. – google1, google2


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

F Jensen, Introduction to computational chemistry (Wiley, 2017), 3ed

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

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

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

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

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

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

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

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

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

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

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) – google, QD39.3.E46 R63

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

C J Cramer, Essentials of computational chemistry: theories and models (Wiley, 2004), 2ed – google, QD455.3.E4 C73

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

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

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) – google

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

M Springborg, Methods of electronic-structure calculations: from molecules to solids (Wiley, 2000) – QD462.S695

T Helgaker, P Jorgensen, J Olsen, Molecular electronic-structure theory (Wiley, 2000) – QD461.H423

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

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

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

T Clark, A handbook of computational chemistry (Wiley, 1985) – QD461.C52

R G Parr, The quantum theory of molecular electronic structure (Benjamin, 1972) – QD462.P37


J Simons, Why Is Quantum Chemistry So Complicated?, JACS 145, 4343 (2023)

S Louie, Y Chan, F da Jornada, Z Li, D Qiu, Discovering and understanding materials through computation, Nat Mater 20, 728 (2021)

N Marzari, A Ferretti, C Wolverton, Electronic-structure methods for materials design, Nat Mater 20, 736 (2021)


B Schneider, H Gharibnejad, Numerical methods every atomic and molecular theorist should know, NRP 2, 89 (2020)

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

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

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

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

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