Lhumos - Learning Hub For Modelling and Simulation
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)