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[交流] supi 网友为大家整理的《量化重要文献汇集》

Monographs
1) F. Jensen "Introduction to Computational Chemistry"
Wiley, 1999. 2) C. J. Cramer "Essentials of Computational Chemistry - Theories and Models"
Wiley, 2002. 3) P. v. R. Schleyer, L. Radom, W. J. Hehre, J. A. Pople "Ab Initio Molecular Orbital Theory"
Wiley, 1986. 4) I. N. Levine "Quantum Chemistry, 5th ed."
Prentice Hall, 2000. 5) A. Szabo, N. S. Ostlund "Modern Quantum Chemistry"
Dover, 1989. 6) W. Kutzelnigg "Einführung in die Theoretische Chemie, Band 1 + 2"
VCH, 1994. 7) W. Koch, M. C. Holthausen "A Chemist's Guide to Density Functional Theory, 2nd Ed."
Wiley-VCH, 2001. R. G. Parr, W. Yang "Density-Functional Theory of Atoms and Molecules"
Oxford University Press, 1989. 9) T. M. Klapötke, A. Schulz, R. D. Harcourt "Quantum Chemical Methods in Main-Group Chemistry"
John Wiley & Sons, 1998. 10) R. F. W. Bader "Atoms in Molecules - A Quantum Theory"
Clarendon Press, Oxford, 1990. --------------------------------------------------------------------------------

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.

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.

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.

[ Last edited by csfn on 2008-1-10 at 10:01 ]

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