Monographs
1) F. Jensen
"Introduction to Computational Chemistry, 2nd ed."
Wiley, 2006.
2) C. J. Cramer
"Essentials of Computational Chemistry - Theories and Models, 2nd ed."
Wiley, 2004.
3) I. N. Levine
"Quantum Chemistry, 5th ed."
Prentice Hall, 2000.
4) W. Koch, M. C. Holthausen
"A Chemist's Guide to Density Functional Theory, 2nd ed."
Wiley-VCH, 2001.
5) A. Szabo, N. S. Ostlund
"Modern Quantum Chemistry"
Dover, 1989.
6) R. F. W. Bader
"Atoms in Molecules - A Quantum Theory"
Clarendon Press, Oxford, 1990.
7) F. Weinhold, C. R. Landis
"Valency and Bonding - A Natural Bond Orbital Donor-Acceptor Perspective"
Cambridge University Press, 2005.
8) P. v. R. Schleyer, L. Radom, W. J. Hehre, J. A. Pople
"Ab Initio Molecular Orbital Theory"
Wiley, 1986.
9) T. M. Klapötke, A. Schulz, R. D. Harcourt
"Quantum Chemical Methods in Main-Group Chemistry"
John Wiley & Sons, 1998.
10) M. A. Ratner, G. C. Schatz,
"Quantum Mechanics in Chemistry"
Prentice Hall, 2001.
11) W. Kutzelnigg
"Einführung in die Theoretische Chemie, Band 1 + 2"
VCH, 1994.
12) R. G. Parr, W. Yang
"Density-Functional Theory of Atoms and Molecules"
Oxford University Press, 1989.
Book Series and Encyclopedias
1) P.-O. Lowdin, J. R. Sabin, M. C. Zerner, E. Brändas (Eds.)
"Advances in Quantum Chemistry"
Academic Press, 1964 - .
2) P. v. Rague-Schleyer, N. L. Allinger, P. A. Kollman, T. Clark, H. F. Schaefer III, J. Gasteiger, P. R. Schreiner (Eds.)
Encyclopedia of Computational Chemistry
John Wiley & Sons, 1998.
3) K. B. Lipkowitz, D. B. Boyd (Eds.)
Reviews in Computational Chemistry
Wiley-VCH, 1990 - .
Reviews and Important Papers
AM1
M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, J. J. P. Stewart,
"AM1: A New General Purpose Quantum Mechanical Molecular Model."
J. Am. Chem. Soc. 1985, 107, 3902 - 3909.
M. J. S. Dewar, C. Jie, E. G. Zoebisch,
"AM1 Calculations for Compounds Containing Boron."
Organometallics 1988, 7, 513 - 521.
AMBER
W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, P. A. Kollman,
"A second generation force field for the simulation of proteins and nucleic acids."
J. Am. Chem. Soc. 1995, 117, 5179-5197.
P. A. Kollman, J. W. Caldwell, W. S. Ross, D. A. Pearlman, D. A. Case, S. DeBoldt, T. E. Cheatham, III, D. Ferguson, G. Seibel,
"AMBER: A Program for Simulation of Biological and Organic Molecules"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 1, 11 - 13.
BSSE (The Basis Set Superposition Error)
S. F. Boys, F. Bernardi,
"The Calculation of Small Molecular Interaction by the Differences of Separate Total Energies: Some Procedures with Reduced Errors"
Mol. Phys. 1970, 19, 553.
M. Gutowski, G. Chalasinski,
"Critical Evaluation of Some Computational Approaches to the Problem of Basis Set Superpostition Error."
J. Chem. Phys. 1993, 98, 5540.
F.B. van Duijneveldt, J.G.C.M. van Duijneveldt-van de Rijdt, J.H. van Lenthe,
"State of the Art in Counterpoise Theory."
Chem. Rev. 1994, 94, 1873.
N. R. Kestner, J. E. Combariza,
"Basis Set Superposition Errors: Theory and Practice"
Reviews in Computational Chemistry 1999, 13, 99 - 132.
T. van Mourik, A. K. Wilson, K. A. Peterson, D. E. Woon, T. H. Dunning, Jr.,
"The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets"
Adv. Quant. Chem. 1999, 31, 105 - 135.
CBS Methods
J. A. Montgomery, Jr., J. W. Ochterski, G. A. Petersson,
"A complete basis set model chemistry. IV. An improved atomic pair natural orbital method"
J. Chem. Phys. 1994, 101, 5900.
J. W. Ochterski, G. A. Petersson, J. A. Montgomery, Jr.,
"A complete basis set model chemistry. V. Extensions to six or more heavy atoms"
J. Chem. Phys. 1996, 104, 2598.
Larry A. Curtiss, Krishnan Raghavachari, Paul C. Redfern, and Boris B. Stefanov,
"Assessment of complete basis set methods for calculation of enthalpies of formation"
J. Chem. Phys. 1998, 108, 692.
Paul M. Mayer, Christopher J. Parkinson, David M. Smith, and Leo Radom,
"An assessment of theoretical procedures for the calculation of reliable free radical thermochemistry: A recommended new procedure"
J. Chem. Phys. 1998, 108, 604.
J. A. Montgomery, Jr., M. J. Frisch, J. W. Ochterski, G. A. Petersson, K. Raghavachari, V. G. Zakrzewski,
"Comment on "Assessment of complete basis set methods for calculation of enthalpies of formation" [J. Chem. Phys. 108, 692 (1998)]"
J. Chem. Phys. 1998, 109, 6505.
J. A. Montgomery Jr, M. J. Frisch, J. W. Ochterski and G. A. Petersson,
"A complete basis set model chemistry. VI. Use of density functional geometries and frequencies."
J. Chem. Phys. 1999, 110, 2822.
Correlation Consistent Basis Sets
T.H. Dunning, Jr.,
"Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen."
J. Chem. Phys. 1989, 90, 1007 - 1023.
R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison,
"Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions."
J. Chem. Phys. 1992, 96, 6796 - 6806.
D. E. Woon, T.H. Dunning, Jr.,
"Gaussian basis sets for use in correlated molecular calculations. III. The second-row atoms, Al-Ar."
J. Chem. Phys. 1993, 98, 1358 - 1371.
D. E. Woon, T.H. Dunning, Jr.,
"Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties."
J. Chem. Phys. 1994, 100, 2975 - 2988.
D. E. Woon, T.H. Dunning, Jr.,
"Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon."
J. Chem. Phys. 1995, 103, 4572 - 4585.
Density Functional Theory
S. H. Vosko, L. Wilk, M. Nusair,
"Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis."
Can. J. Phys. 1980, 58, 1200.
J. P. Perdew,
"Density-functional approximation for the correlation energy o the inhomogeneous electron gas."
Phys. Rev. B 1986, 33, 8822 - 8824.
C. Lee, W. Yang, R. G. Parr,
"Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density."
Phys. Rev. B 1988, 37, 785 - 789.
A. D. Becke,
"Density-functional exchange-energy approximation with correct asymptotic behavior."
Phys. Rev. A 1988, 38, 3098 - 3100.
A. D. Becke,
"A new mixing of Hartree-Fock and local density-functional theories."
J. Chem. Phys. 1993, 98, 1372 - 1377.
A. D. Becke,
"Density-functional thermochemistry. III. The role of exact exchange."
J. Chem. Phys. 1993, 98, 5648 - 5652.
J. P. Perdew, M. Ernzerhof, K. Burke,
"Rationale for mixing exact exchange with density functional approximations."
J. Chem. Phys. 1996, 105, 9982 - 9985.
R. Batra, B. Giese, M. Spichty, G. Gescheidt, K. N. Houk,
"Calculations of Isotropic Hyperfine Coupling Constants of Organic Radicals. An Evaluation of Semiempirical, Hartree-Fock, and Density Functional Methods."
J. Phys. Chem. 1996, 100, 18371-18379.
R. H. Hertwig, W. Koch,
"On the parameterization of the local correlation functional. What is Becke-3-LYP?"
Chem. Phys. Lett. 1997, 268, 345 - 351.
C. Adamo, V. Barone,
"Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models."
J. Chem. Phys. 1998, 108, 664 - 675.
H. L. Schmider, A. D. Becke,
"Optimized density functionals from the extended G2 test set."
J. Chem. Phys. 1998, 108, 9624 - 9631.
M. Bienati, C. Adamo, V. Barone,
"Performance of a new hybrid Hartree-Fock/Kohn-Sham model (B98) in predicting vibrational frequencies, polarisabilities and NMR chemical shifts."
Chem. Phys. Lett. 1999, 311, 69 - 76.
C. Adamo, V. Barone,
"Toward reliable density functional methods without adjustable parameters: The PBE0 model."
J. Chem. Phys. 1999, 110, 6158 - 6170.
B. J. Lynch, P. L. Fast, M. Harris, D. G. Truhlar,
"Adiabatic Connection for Kinetics."
J. Phys. Chem. A 2000, 104, 4811 - 4815.
Electrostatic Potential (ESP) Derived Charges
U. C. Singh, P. A. Kollman,
"An Approach to Computing Electrostatic Charges for Molecules"
J. Comp. Chem. 1984, 5, 129 - 145.
L. E. Chirlian, M. M. Francl,
"Atomic Charges Derived from Electrostatic Potentials: A Detailed Study"
J. Comp. Chem. 1987, 8, 894 - 905.
C. M. Breneman, K. B. Wiberg,
"Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. The Need for High Sampling Density in Formamide Conformational Analysis"
J. Comp. Chem. 1990, 11, 361 - 373.
B. H. Besler, K. M. Merz, Jr., P. A. Kollman,
"Atomic Charges Derived from Semiempirical Methods"
J. Comp. Chem. 1990, 11, 431 - 439.
D. E. Williams,
"Net Atomic Charge and Multipole Models for the ab Initio Molecular Electric Potential"
Rev. Comp. Chem. 1991, 2, 219 - 271.
C. A. Reynolds, J. W. Essex, W. G. Richards,
"Atomic Charges for Variable Molecular Conformations"
J. Am. Chem. Soc. 1992, 114, 9075 - 9079.
C. I. Bayly, P. Cieplak, W. D. Cornell, P. A. Kollman,
"A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints For Determining Atom-Centered Charges: The RESP Model"
J. Phys. Chem. 1993, 97, 10269 - 10280.
W. D. Cornell, P. Cieplak, C. I. Bayly, P. A. Kollman,
"Application of the RESP Charges to Calculate Conformational Energies, Hydrogen Bond Energies, and Free Energies of Solvation"
J. Am. Chem. Soc. 1993, 115, 9620 - 9631.
P. Cieplak, W. Cornell, C. Bayly, P. Kollman,
"Application of the Multimolecule and Multiconformational RESP Methodology to Biopolymers: Charge Derication for DNA, RNA, and Proteins"
J. Comp. Chem. 1995, 116, 1357 - 1376.
Gaussian-Theories (G2, G3)
L. A. Curtiss, K. Raghavachari, G. W. Trucks, J. A. Pople,
"Gaussian-2 theory for molecular energies of first- and second-row compounds"
J. Chem. Phys. 1991, 94, 7221 - 7230.
L. A. Curtiss, J. E. Carpenter, K. Raghavachari, J. A. Pople
"Validity of additivity approximations used in Gaussian-2 theory"
J. Chem. Phys. 1992, 96, 9030.
L. A. Curtiss, K. Raghavachari, J. A. Pople,
"Gaussian-2 theory using reduced Møller-Plesset orders" J. Chem. Phys. 1993, 98, 1293.
M. Glukhovtsev, A. Pross, M. McGrath, L. Radom,
"Extension of Gaussian-2 (G2) theory to bromine- and iodine-containing molecules: Use of effective core potentials"
J. Chem. Phys. 1995, 103, 1878.
A. Mebel, K. Morokuma, M. Lin,
"Modification of the Gaussian-2 theoretical model: The use of coupled-cluster energies, density-functional geometries, and frequencies"
J. Chem. Phys. 1995, 103, 7414.
L. A. Curtiss, P. C. Redfern, B. J. Smith, L. Radom,
"Gaussian-2 (G2) theory: Reduced basis set requirements"
J. Chem. Phys. 1996, 104, 5148.
L. A. Curtiss, K. Raghavachari, P. C. Redfern, J. A. Pople,
"Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation"
J. Chem. Phys. 1997, 106, 1063 - 1079.
L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, J. A. Pople,
"Gaussian-3 (G3) theory for molecules containing first and second-row atoms"
J. Chem. Phys. 1998, 109, 7764 - 7776.
L. A. Curtiss, K. Raghavachari
"G2 Theory"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 2, 1104 - 1114.
L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, J. A. Pople,
"Gaussian-3 theory using reduced Møller-Plesset order"
J. Chem. Phys. 1999, 110, 4703 - 4709.
A. G. Baboul, L. A. Curtiss, P. C. Redfern, K. Raghavachari
"Gaussian-3 theory using density functional geometries and zero-point energies"
J. Chem. Phys. 1999, 110, 7650 - 7657.
L. A. Curtiss, K. Raghavachari, P. C. Redfern, J. A. Pople,
"Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set"
J. Chem. Phys. 2000, 112, 7374 - 7383.
L. A. Curtiss, P. C. Redfern, V. Rassolov, G. Kedziora, J. A. Pople,
"Extension of Gaussian-3 theory to molecules containing third-row atoms K, Ca, Ga-Kr"
J. Chem. Phys. 2001, 114, 9287 - 9295.
D. J. Henry, C. J. Parkinson, L. Radom,
"An Assessment of the Performance of High-Level Theoretical Procedures in the Computation of the Heats of Formation of Small Open-Shell Molecules"
J. Phys. Chem. A 2002, 106, 7927 - 7936.
D. J. Henry, M. B. Sullivan, L. Radom,
"G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry"
J. Chem. Phys. 2003, 118, 4849 - 4860.
L. A. Curtiss, P. C. Redfern, K. Raghavachari,
"Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies"
J. Chem. Phys. 2005, 123, 124107.
Geometry Optimization
H. B. Schlegel,
"Optimization of Equilibrium Geometries and Transition States."
J. Comp. Chem. 1982, 3, 214 - 218.
H. B. Schlegel,
"A Comparison of Geometry Optimization with Mixed Cartesian and Internal Coordinates."
Int. J. Quant. Chem.: Quant. Chem. Symp. 1992, 26, 243.
C. Peng, P. Y. Ayala, H. B. Schlegel, M. J. Frisch,
"Using redundant internal coordinates to optimize geometries and transition states."
J. Comp. Chem. 1996, 17, 49 - 56.
Isodesmic Reactions
W. J. Hehre, R. Ditchfield, L. Radom, J. A. Pople,
"Molecular Orbital Theory of the Electronic Structure of Organic Compounds. V. Molecular Theory of Bond Separation."
J. Am. Chem. Soc. 1970, 92, 4796 - 4801.
MM3
N. L. Allinger, Y. H. Yuh, J.-H. Lii,
"Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 1."
J. Am. Chem. Soc. 1989, 111, 8551 - 8566.
J.-H. Lii, N. L. Allinger,
"Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 2. Vibrational Frequencies and Thermodynamics."
J. Am. Chem. Soc. 1989, 111, 8566 - 8575.
J.-H. Lii, N. L. Allinger,
"Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 3. The van der Waals' Potentials and Crystal Data for Aliphatic and Aromatic Hydrocarbons."
J. Am. Chem. Soc. 1989, 111, 8575 - 8582.
N. L. Allinger, L. Yan
"Molecular Mechanics (MM3). Calculations of Furan, Vinyl Ethers, and Related Compounds."
J. Am. Chem. Soc. 1993, 115, 11918 - 11925.
N. L. Allinger,
"Force Fields: MM3"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 2, 1028 - 1033.
MNDO
M. J. S. Dewar, W. Thiel,
"Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters."
J. Am. Chem. Soc. 1977, 99, 4899 - 4907.
Mulliken Population Analysis
R. S. Mulliken,
J. Chem. Phys. 1955, 23, 1833 - 1840.
Natural Bond Orbital (NBO) Analysis
A. E. Reed, P. v. R. Schleyer
"The Anomeric Effect with Central Atoms Other Than Carbon. 2. Strong Interactions between Nonbonded Substituents in Mono- and Polyfluorinated First- and Second-Row Amines, FnAHmNH2"
Inorg. Chem. 1988, 27, 3969 - 3987.
A. E. Reed, P. v. R. Schleyer
"Chemical Bonding in Hypervalent Molecules. The Dominance of Ionic Bonding and Negative Hyperconjugation over d-Orbital Participation"
J. Am. Chem. Soc. 1990, 112, 1434 - 1445.
E. D. Glendening, F. Weinhold,
"Natural Resonance Theory: I. General Formalism"
J. Comp. Chem. 1998, 19, 593 - 609.
E. D. Glenndening, F. Weinhold,
"Natural Resonance Theory: II. Natural Bond Order and Valency"
J. Comp. Chem. 1998, 19, 610 - 627.
E. D. Glenndening, J. K. Badenhoop, F. Weinhold,
"Natural Resonance Theory: III. Chemical Applications"
J. Comp. Chem. 1998, 19, 628 - 646.
S. Feldgus, C. R. Landis, E. D. Glenndening, F. Weinhold,
"Erratum: Natural Resonance Theory. I. General Formalism"
J. Comp. Chem. 2000, 21, 411 - 413.
F. Weinhold,
"Natural Bond Orbital Methods"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 3, 1792 - 1811.
OPLS
W. L. Jorgensen,
"OPLS Force Fields"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 3, 1986 - 1989.
Onsager Reaction Field Model
L. Onsager,
"Electric Moments of Molecules in Liquids."
J. Am. Chem. Soc. 1936, 58, 1486 - 1493.
M. W. Wong, M. J. Frisch, K. B. Wiberg,
"Solvent Effects. 1. The Mediation of Electrostatic Effects by Solvent."
J. Am. Chem. Soc. 1991, 113, 4776 - 4782.
M. W. Wong, K. B. Wiberg, M. J. Frisch,
"Hartree-Fock second derivatives and electric field properties in a solvent reaction field: Theory and application."
J. Chem. Phys. 1991, 95, 8991 - 8998.
M. W. Wong, K. B. Wiberg, M. J. Frisch,
"Solvent Effects. 2. Medium Effect on the Structure, Energy, Charge Density, and Vibrational Frequencies of Sulfamic Acid."
J. Am. Chem. Soc. 1992, 114, 523 - 529.
M. W. Wong, K. B. Wiberg, M. J. Frisch,
"Solvent Effects. 3. Tautomeric Equilibria of Formamide and 2-Pyridone in the Gas Phase and Solution. An ab Initio SCRF Study."
J. Am. Chem. Soc. 1992, 114, 1645 - 1652.
PM3
J. J. P. Stewart,
"Optimization of Parameters for Semiempirical Methods. I. Methods."
J. Comp. Chem. 1989, 10, 207 - 220.
J. J. P. Stewart,
"Optimization of Parameters for Semiempirical Methods. II. Applications."
J. Comp. Chem. 1989, 10, 221 - 264.
J. J. P. Stewart,
"Optimization of Parameters for Semiempirical Methods. III. Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Tl, Pb, and Bi."
J. Comp. Chem. 1991, 12, 320 - 341.
Polarizable Continuum Model (PCM)
S. Miertus, E. Scrocco, J. Tomasi,
"Electrostatic Interaction of a Solute with a Continuum. A Direct Utilization of Ab Initio Molecular Potentials for the Prevision of Solvent Effects."
Chem. Phys. 1981, 55, 117.
S. Miertus, J. Tomasi,
"Approximate Evaluations of the Electrostatic Free Energy and internal Energy Changes in Solution Processes."
Chem. Phys. 1982, 65, 239.
J. L. Pascual-Ahuir, E. Silla, J. Tomasi, R. Bonaccorsi,
"Electrostatic Interaction of a Solute with a Continuum. Improved Description of the Cavity and of the Surface Cavity Bound Charge Distribution."
J. Comp. Chem. 1987, 8, 778 - 787.
J. L. Pascual-Ahuir, E. Silla,
"GEPOL: An Improved Description of Molecular Surfaces: I. Building the Spherical Surface Set."
J. Comp. Chem. 1990, 11, 1047 - 1060.
J. Tomasi, R. Bonaccorsi, R. Cammi, F. J. O. d. Valle,
"Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model."
J. Mol. Struct. 1991, 234, 401.
J. Tomasi, M. Persico,
"Molecular Interactions in Solution: An Overview of Methods Based on Continous Distributions of the Solvent."
Chem. Rev. 1994, 94, 2027 - 2094.
M. Cossi, V. Barone, R. Cammi, J. Tomasi,
"Ab initio study of solvated molecules: a new implementation of the polarizable continuum model."
Chem. Phys. Lett. 1996, 255, 327 - 335.
N. Rega, M. Cossi, V. Barone,
"Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution."
J. Chem. Phys. 1996, 105, 11060 - 11067.
V. Barone, M. Cossi, J. Tomasi,
"A new definition of cavities for the computation of solvation free energies by the polarizable continuum model."
J. Chem. Phys. 1997, 107, 3210 - 3221.
C. Amovilli, V. Barone, R. Cammi, E. Cances, M. Cossi, B. Mennucci, C. S. Pomelli, J. Tomasi,
"Recent advances in the description of solvent effects with the polarizable continuum model."
Adv. Quant. Chem. 1998, 32, 227 - 262.
M. Cossi, V. Barone,
"Analytical second derivatives of the free energy in solution by polarizable continuum models."
J. Chem. Phys. 1998, 109, 6246 - 6254.
V. Barone, M. Cossi,
"Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model."
J. Phys. Chem. A. 1998, 102, 1995 - 2001.
J. Tomasi, B. Mennucci,
"Self-consistent Reaction Field Methods"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 4, 2547 - 2560.
G. B. Bacskay, J. R. Reimers,
"Solvation: Modeling"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 4, 2620 - 2632.
G. Scalmani, V. Barone,
"Use of molecular symmetry in the computation of solvation energies and their analytical derivatives by the polarizable continuum model."
Chem. Phys. Lett. 1999, 301, 263 - 269.
Semiemprical Methods
J. J. P. Stewart,
"Semiempirical Molecular Orbital Methods"
Reviews in Computational Chemistry 1990, 1, 45 - 81.
M. C. Zerner,
"Semiempirical Molecular Orbital Methods"
Reviews in Computational Chemistry 1991, 2, 313 - 365.
J. J. P. Stewart,
"Semiempirical Methods: Integrals and Scaling"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 4, 2574 - 2578.
A. J. Holder,
"Semiempirical Methods: Transition Metals"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 4, 2578 - 2579.
J. J. P. Stewart,
"Semiempirical Vibrational Frequencies (Including Scaling)"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 4, 2579 - 2582.
(Intrinsic) Reaction Coordinate
K. Fukui,
"A Formulation of the Reaction Coordinate."
J. Phys. Chem. 1970, 74, 4161 - 4163.
K. Fukui, S. Kato, H. Fujimoto,
"Constituent Analysis of the Potential Gradient Along a Reaction Coordinate. Method and an Application to the CH4 + T Reaction."
J. Am. Chem. Soc. 1975, 97, 1 - 7.
K. Ishida, K. Morokuma, A. Komornicki,
"The intrinsic reaction coordinate. An ab initio calculation for HNC to HCN and H- + CH4 to CH4 + H-."
J. Chem. Phys. 1977, 66, 2153 - 2156.
K. Müller, L. D. Brown,
"Location of Saddle Points and Minimum Energy Paths by a Constrained Simplex Optimization Procedure."
Theor. Chim. Acta 1979, 53, 75.
K. Müller,
"Reaktionswege auf mehrdimensionalen Energiehyperflächen."
Angew. Chem. 1980, 92, 1 - 14.
Angew. Chem. Int. Ed. Engl. 1980, 19, 1 - 13.
K. Fukui,
"The Path of Chemical Reactions . The IRC Approach."
Acc. Chem. Res. 1981, 14, 363 - 368.
M. W. Schmidt, M. S. Gordon, M. Dupuis,
"The Intrinsic Reaction Coordinate and the Rotational Barrier in Silaethylene."
J. Am. Chem. Soc. 1985, 107, 2585 - 2589.
C. Gonzalez, H. B. Schlegel,
"An Improved Algorithm for Reaction Path Following."
J. Chem. Phys. 1989, 90, 2154 - 2161.
M. L. McKee M. Page,
"Computing Reaction Pathways on Molecular Potential Energy Surfaces."
Reviews in Computational Chemistry 1993, 4, 35 - 65.
H. B. Schlegel,
"Reaction Path Following"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 4, 2432 - 2437.
Transition States of Organic Reactions
K. N. Houk, Y. Li, J. D. Evanseck,
"Transition structure in pericyclic reactions of hydrocarbons.�"
Angew. Chem. 1992, 104, 711 - 739.
Angew. Chem. Int. Ed. Engl. 1992, 31, 682 - 708.
K. N. Houk, J. Gonzalez, Y. Li,
"Pericyclic Reaction Transition States: Passions and Punctilios, 1935-1995.�"
Acc. Chem. Res. 1995, 28, 81 - 90.
D. K. Malick, G. A. Petersson, J. A. Montgomery Jr.,
"Transition States for Chemical Reactions. I. Geometry and Barrier Height"
J. Chem. Phys. 1998, 108, 5704.
O. Wiest,
"Transition States in Organic Chemistry: Ab Initio"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 5, 3104 - 3114.
Transition State Searching
H. B. Schlegel,
"Optimization of Equilibrium Geometries and Transition Structures."
J. Comp. Chem. 1982, 3, 214 - 218.
S. S. Shaik, H. B. Schlegel, S. Wolfe,
"Theoretical Aspects of Physical Organic Chemistry", John Wiley & Sons., 1992.
Chapter 2: "Energy Surfaces and Chemical Reactions" (p.45 -91)
C. Peng, H. B. Schlegel,
"Combining synchronous transit and quasi-Newton methods to find transition states."
Israel J. Chem. 1993, 33, 449 - 454.
C. Peng, P. Y. Ayala, H. B. Schlegel, M. J. Frisch,
"Using redundant internal coordinates to optimize geometries and transition states."
J. Comp. Chem. 1996, 17, 49 - 56.
F. Jensen,
"Transition Structure Optimization Techniques"
The Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief), John Wiley & Sons Ltd, Athens, USA, 1998, 5, 3114 - 3123.
Weizmann theories
J. M.L. Martin, G. de Oliveira,
"Towards standard methods for benchmark quality ab initio thermochemistry - W1 and W2 theory"
J. Chem. Phys. 1999, 111, 1843 - 1856.
J. M. L. Martin,
"The heat of atomization of sulfur trioxide, SO3 - a benchmark for computational thermochemistry"
Chem. Phys. Lett. 1999, 310, 271 - 276.
S. Parthiban, J. M. L. Martin,
"Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities"
J. Chem. Phys. 2001, 114, 6014 - 6029.
S. Parthiban, J. M. L. Martin,
"Fully ab initio atomization energy of benzene via W2 theory"
J. Chem. Phys. 2001, 115, 2051 - 2054.
G. de Oliveira, J. M. L. Martin, I. K. C. Silwal, J. F. Liebman,
"Definitive heat of formation of methylenimine, CH2=NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory"
J. Comp. Chem. 2001, 22, 1297 - 1305.
M. B. Sullivan, M. A. Iron, P. C. Redfern, J. M. L. Martin, L. A. Curtiss, L. Radom,
"Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides: Surprisingly Demanding Targets for High-Level Ab Initio Procedures"
J. Phys. Chem. A 2003, 107, 5617 - 5630.
A. D. Boese, M. Oren, O. Atasoylu, J. M. L. Martin, M. Kallay, and J. Gauss,
"W3 theory: robust computational thermochemistry in the kJ/mol accuracy range"
J. Chem. Phys. 2004, 120, 4129 - 4141.
N. L. Haworth, M. B. Sullivan, A. K. Wilson, J. M. L. Martin, L. Radom,
"Structures and Thermochemistry of Calcium-Containing Molecules"
J. Phys. Chem. A 2005, 109, 9156 - 9168.
A. Karton, E. Rabinovich, J. M.L. Martin, B. Ruscic,
"W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictions"
J. Chem. Phys. 2006, 125, 144108 - 144117.
Jan M. L. Martin,
"Heats of formation of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. Probing the limits of W1 and W2 theory"
J. Mol. Struct. (THEOCHEM) 2006, 771, 19 - 26.