Ab initio quantum simulation in solid state chemistry

Reviews in Computational Chemistry

Volumn 21, Issue , 2005, Pages 1-125

  Dovesi, Roberto ^a   Civalleri, Bartolomeo ^a   Orlando, Roberto ^b   Roetti, Carla ^a   Saunders, Victor R ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITY OF EASTERN PIEDMONT   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 24944578233     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Review

References (292)

1. R. Colle and O. Salvetti, Theor. Chim. Acta, 37, 329 (1975). Approximate Calculation of Correlation Energy for Closed Shells.
2. E. Wigner, Phys. Rev., 46, 1002 (1934). On the Interaction of Electrons in Metals.
3. P. Hohenberg and W. Kohn, Phys. Rev., 136, B864 (1964). Inhomogeneous Electron Gas.
4. W. Kohn and L. J. Sham, Phys. Rev., 140, A1133 (1965). Self-Consistent Equations Including Exchange and Correlation Effects.
5. L. Hedin and S. Lundqvist, in Solid State Physics, Vol. 23, F. Seitz, D. Turnbull, and H. Ehrenreich, Eds., Academic Press, New York, 1969, p. 1. Effects of Electron-Electron and Electron-Phonon Interactions on the One-Electron States of Solids.
6. S. U. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200 (1980). Accurate Spin-dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis.
7. J. P. Perdew and A. Zunger, Phys. Rev., B23, 5048 (1981). Self-Interaction Correction to Density Functional Approximations for Many-Electron Systems.
8. V. R. Saunders, in Computational Techniques in Quantum Chemistry and Molecular Physics, Vol. 15, G. H. F. Diercksen, B. T. Sutcliffe, and A. Veillard, Eds., Reidel, Dordrecht, the Netherlands, NATO ASI Series C, 1975, p. 347. An Introduction to Molecular Integral Evaluation.
9. V. R. Saunders, in Methods in Computational Molecular Physics, Vol. 113, G. H. F. Diercksen and S. Wilson, Eds., Reidel, Dordrecht, the Netherlands, NATO ASI Series C, 1983, p. 1. Molecular Integrals for Gaussian Type Functions.
10. C. F. Bender, Phys. Rev., 183,23 (1969). Studies in Configuration Interaction: The First-Row Diatomic Hydrides.
11. W. Meyer, Int. J. Quantum Chem. Symp., 5, 341 (1971). Ionization Energies of Water from PNO-CI Calculations.
12. P. J. Hay and I. Shavitt, J. Chem. Phys., 60, 2865 (1974). Ab Initio Configuration Interaction Studies of the π-electron States of Benzene.
13. R. Ahlrichs, H. Lischka, V. Stämmler, and W. Kutzelnigg, J. Chem. Phys., 62, 1225 (1975). PNO-CI (Pair Natural Orbital Configuration Interaction) and CEPA-PNO (Coupled Electron Pair Approximation with Pair Natural Orbitals) Calculations of Molecular Systems. I. Outline of the Method for Closed-Shell States.
14. V. R. Saunders and J. H. Van Lenthe, Mol. Phys., 48, 923 (1983). The Direct CI. A Detailed Analysis.
15. P. Pulay, Mol. Phys., 17, 197 (1969). Ab Initio Calculation of Force Constants and Equilibrium Geometries in Polyatomic Molecules.
16. R. Krishnan, H. B. Schlegel, and J. A. Pople, J. Chem. Phys., 72, 4654 (1980). Derivative Studies in Configuration-Interaction Theory.
17. E. Clementi and A. Veillard, IBMOL, Computation of Wavefunction for Molecules of General Geometry Using the LGCO-MO-SCF Method. QCPE program number 92, 1966, Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana.
18. W. J. Hehre, W. A. Lathan, R. Ditchfield, M. D. Newton, and J. A. Pople, GAUSSIAN 70, QCPE program number 237, 1970, Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana.
19. F. Bassani, G. Pastori Parravicini, and R. A. Ballinger, Electronic States and Optical Transitions in Solids, Pergamon Press, Oxford, 1975.
20. V. L. Moruzzi, J. F. Janak, and A. R. Williams, Calculated Electronic Properties of Metals, Pergamon Press, New York, 1978.
21. D. R. Hamann, Phys. Rev. Lett., 42,662 (1979). Semiconductor Charge Densities with Hard-Core and Soft-Core Pseudopotentials.
22. D. R. Hamann, M. Schlüter, and C. Chang, Phys. Rev. Lett., 43, 1494 (1979). Norm-Conserving Pseudopotentials.
23. A. Zunger, Phys. Rev., B21, 4785 (1980). Ground-State Properties of Crystalline Silicon in a Density-Functional Pseudopotential Approach.
24. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev., B26, 4199 (1982). Pseudopotentials that work: From H to Pu.
25. J. C. Slater, in Computational Methods in Band Theory, P. Marcus, J. F. Janak, and A. R. Williams, Eds., Plenum Press, New York, 1971, p. 447. The Self-Consistent Field Method for Crystals.
26. J. Korringa, Physica, 13, 392 (1947). On the Calculation of the Energy of a Bloch Wave in a Metal.
27. W. Kohn and N. Rostoker, Phys. Rev., 94, 1111 (1954). Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium.
28. C. Herring, Phys. Rev., 57, 1169 (1940). A New Method for Calculating Wave Functions in Crystals.
29. J. C. Slater, Phys. Rev., 92, 603 (1953). An Augmented Plane Wave Method for Periodic Potential Problem.
30. M. M. Saffren and J. C. Slater, Phys. Rev., 92, 1126 (1953). An Augmented Plane-Wave Method for the Periodic Potential Problem. II.
31. O. K. Andersen, Phys. Rev., B12, 3060 (197.5). Linear Methods in Band Theory.
32. J. R. Leite, B. I. Bennett, and F. Herman, Phys. Rev., B12, 1466 (1975). Electronic Structure of the Diamond Crystal Based on an Improved Cellular Calculation.
33. A. Zunger and A. J. Freeman, Int. J. Quantum Chem. Symp., 10, 383 (1976). Combined Fourier Transform and Discrete Variational Method Approach to the Self-Consistent Solution of the Electronic Band Structure Problem within the Local Density Formalism.
34. C. R. A. Catlow and W. C. Mackrodt, Computer Simulation of Solids, Springer-Verlag, Berlin, Germany, 1982.
35. J. M. André, L. Gouverneur, and G. Leroy, Int. J. Quantum Chem., 1, 427 (1967). L'Etude Théorique des Systèmes Périodiques. I. La Méthode LCAO-HCO.
36. J. M. André, L. Gouverneur, and G. Leroy, Int. J. Quantum Chem., 1, 451 (1967). L'Etude Théorique des Systèmes Périodiques. II. La Méthode LCAO-SCF-CO.
37. F. E. Harris and H. J. Monkhorst, Phys. Rev. Lett., 23,1026 (1969). Complete Calculations of the Electronic Energies of Solids.
38. G. Del Re, J. Ladik, and G. Biczó, Phys. Rev., 155, 997 (1967). Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional Case.
39. H. Stoll and H. Preuss, Phys. Status Solidi, 60, 185 (1973). Convergence of Lattice Sums in Hartree-Fock LCAO Calculations.
40. H. Stoll and H. Preuss, Int. J. Quantum Chem., IX, 775 (1975). Hartree-Fock Calculation of Cohesive Energies and Equilibrium Lattice Constants for Solid Li and Be.
41. F. E. Harris, in Advances and Perspectives in Theoretical Chemistry, Vol. 2, H. Eyring and D. Henderson, Eds., Academic Press, New York, 1975, p. 147. Hartree-Fock Studies of Electronic Structures of Crystalline Solids.
42. R. N. Ewema, Phys. Rev., B7, 818 (1972). General Crystalline Hartree-Fock Formalism: Diamond Results.
43. R. N. Ewema, G. T. Surratt, D. L. Wilhite, and G. G. Wepfer, Philos. Mag., 29, 1033 (1974). Hartree-Fock Electron Distribution of Cubic BN.
44. C. Pisani and R. Dovesi, Int. J. Quantum Chem., 17, 501 (1980). Exact Exchange Hartree-Fock Calculations for Periodic Systems. I. Illustration of the Method.
45. R. Dovesi, C. Pisani, C. Roetti, M. Causà, and V. R. Saunders, CRYSTAL88, an Ab Initio All-Electron LCAO Hartree-Fock Program for Periodic Systems. QCPE program number 577, 1989, Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana.
46. L. Bellaiche and D. Vanderbilt, Phys. Rev., B61, 7877 (2000). Virtual Crystal Approximation Revisited: Application to Dielectric and Piezoelectric Properties of Perovskites.
47. N. J. Ramer and A. M. Rappe, J. Phys. Chem. Solids, 61, 315 (2000). Application of a New Virtual Crystal Approach for the Study of Disordered Perovskites.
48. S. W. De Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. Lond. A, 373, 27 (1980). Simulation of Electrostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants.
49. S. W. De Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. Lond. A, 373, 57 (1980). Simulation of Electrostatic Systems in Periodic Boundary Conditions. II. Equivalence of Boundary Conditions.
50. E. R. Smith, Proc. R. Soc. Lond. A, 375, 475 (1981). Electrostatic Energy in Ionic Crystals.
51. E. R. Smith, Proc. R. Soc. Lond. A, 381, 241 (1982). Effects of Surface Charge on the Electrostatic Energy of an Ionic Crystal.
52. P. P. Ewald, Ann. Phys. (Leipzig), 64, 253 (1921). Die Berechnung Optischer und Elektrostatischer Gitterpotentiale.
53. F. E. Harris and H. J. Monkhorst, Phys. Rev., B2, 4400 (1970). Electronic-Structure Studies of Solids. I. Fourier Representation Method for Madelung Sums.
54. V. R. Saunders, C. Freyria-Fava, R. Dovesi, L. Salasco, and C. Roetti, Mol. Phys., 77, 629 (1992). On the Electrostatic Potential in Crystalline Systems where the Charge Density is Expanded in Gaussian Functions.
55. V. R. Saunders, C. Freyria-Fava, R. Dovesi, and C. Roetti, Comput. Phys. Commun., 84, 156 (1994). On the Electrostatic Potential in Linear Periodic Polymers.
56. V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. J. Bush, P. D'Arco, and M. Llunell, CRYSTAL03 User's Manual, 2003, Università di Torino, Torino, Italy.
57. A. R. Oganov, J. P. Brodholt, and D. Price, in Energy Modelling in Minerals, Vol. 4, C. M. Gramaccioli, Ed., Eötvös University Press, Budapest, EMU Notes in Mineralogy, 2002, p. 83. Ab Initio Theory of Phase Transitions and Thermoelasticity of Minerals.
58. R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471 (1985). Unified Approach for Molecular Dynamics and Density-Functional Theory.
59. F. Mauri, B. G. Pfrommer, and S. G. Louie, Phys. Rev. Lett., 77, 5300 (1996). Ab Initio Theory of NMR Chemical Shifts in Solids and Liquids.
60. P. Umari, A. Pasquarello, and A. Dal Corso, Phys. Rev., B63, 094305 (2001). Raman Scattering Intensities in Alpha-Quartz: A First-Principles Investigation.
61. M. Veithen, X. Gonze, and P. Ghosez, Phys. Rev. Lett., 93, 187401 (2004). First-Principles Study of the Electrooptic Effect in Ferroelectric Oxides.
62. M. Schütz, G. Hetzer, and H. J. Werner, J. Chem. Phys., 111, 5691 (1999). Low-Order Scaling Local Electron Correlation Methods. I. Linear Scaling Local MP2.
63. M. Schütz, Phys. Chem. Chem. Phys., 4,3941 (2002). A New, Fast, Semi-Direct Implementation of Linear Scaling Local Coupled Cluster Theory.
64. N. Marzari and D. Vanderbilt, Phys. Rev., B56, 12847 (1997). Maximally Localized Generalized Wannier Functions for Composite Energy Bands.
65. C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys., 115, 9708 (2001). A General Method to obtain Well Localized Wannier Functions for Composite Energy Bands in Linear Combination of Atomic Orbital Periodic Calculations.
66. C. Pisani, M. Busso, G. Capecchi, S. Casassa, R. Dovesi, L. Maschio, V. R. Saunders, C. M. Zicovich-Wilson, and M. Schütz, in preparation, Local-MP2 Electron Correlation Method for Non Conducting Crystals.
67. A. Lüchow and J. B. Anderson, Annu. Rev. Phys. Chem., 51, 501 (2000). Monte Carlo Methods in Electronic Structures for Large Systems.
68. S. Suhai, Phys. Rev., B27, 3506 (1983). Quasiparticle Energy-Band Structures in Semiconducting Polymers: Correlation Effects on the Band Gap in Polyacetylene.
69. J. Q. Sun and R. J. Bartlett, J. Chem. Phys., 104, 8553 (1996). Second-Order Many-Body Perturbation-Theory Calculations in Extended Systems.
70. Q. Y. Ayala, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys., 115, 9698 (2001). Atomic Orbital Laplace-Transformed Second-Order Møller-Plesset Theory for Periodic Systems.
71. H. Stoll, Phys. Rev., B46, 6700 (1992). Correlation Energy of Diamond.
72. H. Stoll, Chem. Phys. Lett., 191, 548 (1992). The Correlation Energy of Crystalline Silicon.
73. K. Doll, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev., B52, 4842 (1995). Correlation Effects in Ionic Crystals: The Cohesive Energy of MgO.
74. K. Doll and H. Stoll, Phys. Rev., B56, 10121 (1997). Cohesive Properties of Alkali Halides.
75. A. Shukla, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev., B60, 5211 (1999). Wave-Function-Based Correlated Ab Initio Calculations on Crystalline Solids.
76. E. Runge and E. K. U. Gross, Phys. Rev. Lett., 52, 997 (1984). Density-Functional Theory for Time-Dependent Systems.
77. M. E. Casida, in Recent Developments and Applications of Modern Density Functional Theory, Vol. 4, J. Seminario, Ed., Elsevier, Amsterdam, Theoretical and Computational Chemistry, 1996, p. 391. Time-dependent Density Functional Response Theory of Molecular Systems: Theory, Computational Methods, and Functionals.
78. M. Petersilka and E. K. U. Gross, Int. J. Quantum Chem., 60, 181 (1996). Spin-Multiplet Energies from Time-Dependent Density Functional Theory.
79. L. Bernasconi, M. Sprik, and J. Hutter, Chem. Phys. Lett., 394, 141 (2004). Hartree-Fock Exchange in Time Dependent Density Functional Theory: Application to Charge Transfer Excitations in Solvated Molecular Systems.
80. M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett., 55, 1418 (1985). First-Principle Theory of Quasiparticles: Calculations of Band Gaps in Semiconductors and Insulators.
81. M. Rohlfing, P. Krüger, and J. Pollmann, Phys. Rev., B52, 1905 (1995). Efficient Scheme for GW Quasiparticle Band-Structure Calculations.
82. S. Albrecht, L. Reining, R. Del Sole, and G. Onida, Phys. Rev. Lett., 80, 4510 (1998). Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors.
83. B. Arnaud and M. Alouani, Phys. Rev., B62, 4464 (2000). All-Electron Projector-Augmented-Wave GW Approximation: Application to the Electronic Properties of Semiconductors.
84. S. Lebègue, B. Arnaud, M. Alouani, and P. E. Blöchl, Phys. Rev., B67, 155208 (2003). Implementation of an All-Electron GW Approximation Based on the Projector Augmented Wave Method without Plasmon Pole Approximation to Si, SiC, AlAs, InAs, NaH and KH.
85. A. W. Hewat and C. Riekel, Acta Crystallogr. Sec. A, 35, 569 (1979). The Crystal Structure of Deuteroammonia between 2 and 180 K by Neutron Powder Profile Refinement.
86. M. F. C. Ladd, Symmetry in Molecules and Crystals, Ellis Horwood, New York, 1989.
87. T. Hahn, Ed., International Tables of Crystallography, Vol. A, 5th ed., Kluwer Academic Publishers, Dordrecht, the Netherlands, 2002.
88. F. Bloch, Z. Phys., 52, 555 (1928). Über die Quantenmechanik der Electronen in Kristallgittern.
89. C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock Ah Initio Treatment of Crystalline Systems, Springer, Berlin, 1988.
90. P. A. M. Dirac, Proc. Cambridge Philos. Soc., 26, 376 (1930). Note on Exchange Phenomena in the Thomas Atom.
91. A. D. Becke, J. Chem. Phys., 98, 5648 (1993). Density-Functional Thermochemistry. III. The Role of Exact Exchange.
92. H. Landolt and R. Börnstein, Numerical Data and Functional Relationships in Science and Technology, Springer, Berlin, 1982.
93. T. Koopmans, Physica, 1, 104 (1934). Über die Zuordnung von Wellen Funktionen und Eigenwerten zu den Einzelnen Elektronen eines Atom.
94. A. Savin, C. J. Umrigar, and X. Gonze, Chem. Phys. Lett., 288, 391 (1998). Relationship of Kohn-Sham Eigenvalues to Excitation Energies.
95. A. I. Al-Sharif, R. Resta, and C. J. Umrigar, Phys. Rev., A57, 2466 (1998). Evidence of Physical Reality in the Kohn-Sham Potential: The Case of Atomic Ne.
96. A. Görling and M. Levy, Phys. Rev., A50, 196 (1994). Exact Kohn-Sham Scheme Based on Perturbation-Theory.
97. A. Görling and M. Levy, Int. J. Quantum Chem. Symp., 29, 93 (1995). DFT Ionization Formulas and a DFT Perturbation-Theory for Exchange and Correlation, through Adiabatic Connection.
98. A. D. Becke, Phys. Rev., A38, 3098 (1988). Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior.
99. C. Lee, W. Yang, and R. G. Parr, Phys. Rev., B37, 785 (1988). Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density.
100. J. D. Pack and H. J. Monkhorst, Phys. Rev., B16, 1748 (1977). Special Points for Brillouin-zone Integration - A Reply.
101. G. Gilat and P. Raubenheimer, Phys. Rev., 144, 390 (1966). Accurate Numerical Method for Calculating Frequency-Distribution Functions in Solids.
102. G. Gilat, J. Comput. Phys., 10, 432 (1972). Analysis of Methods for Calculating Spectral Properties in Solids.
103. M. Methfessel and A. T. Paxton, Phys. Rev., B40, 3616 (1989). High-precision Sampling for Brillouin-zone Integration in Metals.
104. R. Dovesi, Int. J. Quantum Chem., 29,1755 (1986). On the Role of Symmetry in the Ab Initio Hartree-Fock Linear-Combination-of-Atomic-Orbitals Treatment of Periodic Systems.
105. N. W. Ashcroft and N. D. Mermin, Solid State Physics, Saunders College Publishing, Fort Worth, Texas, 1976.
106. M. Lax, Symmetry Principles in Solid State and Molecular Physics, Wiley, New York, 1974.
107. C. M. Zicovich-Wilson and R. Dovesi, Int. J. Quantum Chem., 67, 299 (1998). On the Use of Symmetry Adapted Crystalline Orbitals in SCF-LCAO Periodic Calculations. I. The Construction of the Symmetrized Orbitals.
108. C. M. Zicovich-Wilson and R. Dovesi, Int. J. Quantum Chem., 67, 311 (1998). On the Use of Symmetry-Adapted Crystalline Orbitals in SCF-LCAO Periodic Calculations. II. Implementation of the Self-Consistent-Field Scheme and Examples.
109. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys., 94, 7221 (1991). Gaussian-2 Theory for Molecular-Energies of 1st-Row and 2nd-Row Compounds.
110. M. Prencipe, A. Zupan, R. Dovesi, E. Aprà, and V. R. Saunders, Phys. Rev., B51, 3391 (1995). Ab Initio Study of the Structural Properties of LiF, NaF, KF, LiCl, NaCl, and KCl.
111. D. R. Lide, Ed., The Handbook of Chemistry and Physics, 72nd edition, CRC Press, Boca Raton, Florida, 1991.
112. T. L. Hill, An Introduction to Statistical Thermodynamics, Addison-Wesley, Reading, Massachusetts, 1960.
113. A. Masunov and J. J. Dannenberg, J. Phys. Chem. A, 103, 178 (1999). Theoretical Study of Urea. I. Monomers and Dimers.
114. E. R. Davidson and D. Feller, Chem. Rev., 86, 681 (1986). Basis Set Selection for Molecular Calculations.
115. N. R. Kestner and J. E. Combariza, in Reviews in Computational Chemistry, Vol. 13, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley, New York, 1999, p. 99. Basis Set Superposition Errors: Theory and Practice.
116. S. F. Boys and F. Bernardi, Mol. Phys., 19, 553 (1970). The Calculation of Small Molecular Interaction by the Difference of Separate Total Energies. Some Procedures with Reduced Errors.
117. M. A. Spackman and A. S. Mitchell, Phys. Chem. Chem. Phys., 3, 1518 (2001). Basis Set Choice and Basis Set Superposition Error (BSSE) in Periodic Hartree-Fock Calculations on Molecular Crystals.
118. A. J. Thakkar, T. Koga, M. Saito, and R. E. Hoffmeyer, Int. J. Quantum Chem. Symp., 27, 343 (1993). Double and Quadruple Zeta Contracted Gaussian Basis Sets for Hydrogen through Neon.
119. R. Dovesi, M. Causa, R. Orlando, C. Roetti, and V. R. Saunders, J. Chem. Phys., 92, 7402 (1990). Ab Initio Approach to Molecular Crystals: A Periodic Hartree-Fock Study of Crystalline Urea.
120. B. Civalleri, E. Garrone, and P. Ugliengo, J. Mol. Struct. (THEOCHEM), 419, 227 (1997). Density Functional Study of Hydrogen-Bonded Systems: Energetic and Vibrational Features of Some Gas-Phase Adducts of Hydrogen Fluoride.
121. J. F. Dobson, K. McLennan, A. Rubio, J. Wang, T. Gould, H. M. Le, and B. P. Dime, Aust. J. Chem., 54, 513 (2001). Prediction of Dispersion Forces: Is There a Problem?
122. L. Ojamäe, K. Hermansson, C. Pisani, M. Causà, and C. Roetti, J. Chem. Phys., 100, 2128 (1994). Mechanical and Molecular Properties of Ice VIII from Crystal-Orbital Ab Initio Hartree-Fock Calculations.
123. y) Phonon Modes in Ice VIII.
124. C. Pisani, S. Casassa, and P. Ugliengo, Chem. Phys. Lett., 253, 201 (1996). Proton-Ordered Ice Structures at Zero Pressure: A Quantum-Mechanical Investigation.
125. P. Zapol, L. A. Curtiss, and A. Erdemir, J. Chem. Phys., 113, 3338 (2000). Periodic ab Initio Calculations of Orthoboric Acid.
126. M. Milanesio, R. Bianchi, P. Ugliengo, C. Roetti, and D. Viterbo, J. Mol. Struct. (THEOCHEM), 419, 139 (1997). Vitamin C at 120 K: Experimental and Theoretical Study of the Charge Density.
127. S. Camus, K. D. M. Harris, and R. L. Johnson, Chem. Phys. Lett., 276, 186 (1997). Ab Initio Calculation of H-2 Quadrupole Coupling Constants in Molecular Crystals: Application to Polymorphs of Oxalic Acid Dihydrate.
128. G. L. Cárdenas-Jirón, A. Masunov, and J. J. Dannenberg J. Phys. Chem. A, 103, 7042 (1999). Molecular Orbital Study of Crystalline p-Benzoquinone.
129. I. Petrovic, A. Navrotsky, M. E. Davis, and S. I. Zones, Chem. Mater., 5, 1805 (1993). Thermochemical Study of the Stability of Frameworks in High-Silica Zeolites.
130. I. Petrovic, P. J. Heaney, and A. Navrotsky, Phys. Chem. Miner., 23, 119 (1996). Thermochemistry of the New Silica Polymorph Moganite.
131. S. K. Saxena, N. Chatterjee, Y. Fei, and G. Shen, Thermodynamic Data on Oxides and Silicates, Springer, Berlin, 1993.
132. P. M. Piccione, C. Laberty, S. Y. Yang, M. A. Camblor, A. Navrotsky, and M. E. Davis, J. Phys. Chem. B, 104, 10001 (2000). Thermochemistry of Pure-Silica Zeolites.
133. B. Civalleri, C. M. Zicovich-Wilson, P. Ugliengo, V. R. Saunders, and R. Dovesi, Chem. Phys. Lett., 292, 394 (1998). A Periodic Ab-Initio Study of the Structure and Relative Stability of Silica Polymorphs.
134. 2 Polymorphs by Quantum-Mechanical and Semiclassical Approaches.
135. T. Demuth, Y. Jeanvoine, J. Hafner, and J. G. Ángyán, J. Phys.-Condens. Matter, 11, 3833 (1999). Polymorphism in Silica Studied in the Local Density and Generalized-Gradient Approximations.
136. K. P. Schröder and J. Sauer, J. Phys. Chem., 100, 11043 (1996). Potential Functions for Silica and Zeolite Catalysts Based on Ab Initio Calculations. 3. A Shell Model Ion Pair Potential for Silica and Aluminosilicates.
137. M. Sierka and J. Sauer, Faraday Discuss., 106, 41 (1997). Structure and Reactivity of Silica and Zeolite Catalysts by Combined Quantum Mechanics Shell-Model Potential Approach Based on DFT.
138. 3 (M = Mn, Fe, Co, Ni).
139. N. M. Harrison, V. R. Saunders, R. Dovesi, and W. C. Mackrodt, Philos. Trans. R. Soc. Lond., Ser. A, 356, 75 (1998). Transition Metal Materials: A First Principles Approach to the Electronic Structure of the Insulating Phase.
140. G. Mallia, R. Orlando, M. Llunell, and R. Dovesi, in Computational Materials Science, Vol. 187, C. R. A. Catlow and E. Kotomin, Eds., IOS Press, Amsterdam, NATO Science Series III, 2003, p. 102. On the Performance of Various Hamiltonians in the Study of Crystalline Compounds. The Case of Open Shell Systems.
141. M. D. Towler, N. L. Allan, N. M. Harrison, V. R. Saunders, W. C. Mackrodt, and E. Aprà, Phys. Rev., B50, 5041 (1994). Ab Initio Study of MnO and NiO.
142. 3 (Hematite).
143. 3 by Theoretical Methods.
144. 4-Hausmannite.
145. 2.
146. I. d. P. R. Moreira, R. Dovesi, C. Roetti, V. R. Saunders, and R. Orlando, Phys. Rev., B72, 7816 (2000). Ab Initio Study of MF2 (M = Mn, Fe, Co, Ni) Rutile-Type Compounds Using the Periodic UHF Approach.
147. 2
148. c Superconductor Parent Compounds.
149. L. J. De Jong and R. Block, Physica B, 79, 568 (1975). On the Exchange Interactions in Some 3D-Metal Ionic Compounds.
150. O. Kahn, Molecular Magnetism, VCH, New York, 1993.
151. K. Yosida, Theory of Magnetism, Springer, Heidelberg, Germany, 1996.
152. B. Civalleri, A. M. Ferrari, M. Llunell, R. Orlando, M. Merawa, and P. Ugliengo, Chem. Mater., 15, 3996 (2003). Cation Selectivity in Alkali-Exchanged Chabazite: an Ab-Initio Periodic Study.
153. M. P. Habas, R. Dovesi, and A. Lichanot, J. Phys.-Condens. Matter, 10, 6897 (1998). B1-B2 Phase Transition in Alkaline-earth Oxides: A Comparison of Ab Initio Hartree-Fock and Density Functional Calculations.
154. P. Richet, H. K. Mao, and P. M. Bell, J. Geophys. Res., 93, 15279 (1986). Static Compression and Equation of State of CaO to 1.35 Mbar.
155. R. Jeanloz, H. K. Ahrens, H. K. Mao, and P. M. Bell, Science, 206, 829 (1979). B1-B2 Transition in Calcium Oxide from Shock-Wave and Diamond-Cell Experiments.
156. J. F. Mammone, H. K. Mao, and P. M. Bell, Geophys. Res. Lett., 8, 140 (1981). Equation of State of CaO Under Static Pressure Conditions.
157. 2.
158. L. S. Dubrovinsky, N. A. Dubrovinskaia, V. Swamy, J. Muscat, N. M. Harrison, R. Ahuja, B. Holm, and B. Johansson, Nature, 410, 653 (2001). Cotunnite-Structured Titanium Dioxide: The Hardest Known Oxide.
159. J. F. Nye, Physical Properties of Crystals, Oxford University Press, London, 1957.
160. M. Born and J. R. Oppenheimer, Ann. Phys. (Leipzig), 84, 457 (1927). On the Quantum Theory of Molecules.
161. P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev., B43, 7231 (1991). Ab Initio Calculation of Phonon Dispersions in Semiconductors.
162. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys., 73, 515 (2001). Phonons and Related Crystal Properties from Density-Functional Perturbation Theory.
163. X. Gonze, J-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J-Y. Raty, and D. C. Allan, Computational Materials Science, 25, 478 (2002). First-Principles Computation of Material Properties: The ABINIT Software Project.
164. S. Y. Savrasov, Phys. Rev., B54, 16470 (1996). Linear-Response Theory and Lattice Dynamics: A Muffin-Tin-Orbital Approach.
165. F. Pascale, C. M. Zicovich-Wilson, F. Lopez Gejo, B. Civalleri, R. Orlando, and R. Dovesi, J. Comput. Chem., 25, 888 (2004). The Calculation of the Vibrational Frequencies of the Crystalline Compounds and Its Implementation in the CRYSTAL Code.
166. X. Gonze, D. C. Allan, and M. P. Teter, Phys. Rev. Lett., 68, 3603 (1992). Interatomic Force-Constants from First Principles - The Case of Alpha-Quartz.
167. F. Gervais and B. Piriou, Phys. Rev., B11, 3944 (1975). Temperature Dependence of Transverse and Longitudinal Optic Modes in the alpha and beta Phases of Quartz.
168. 2: Comparison of Single (2D) and Periodic (3D) Slab Models.
169. P. W. Tasker, J. Phys. C, 12, 4977 (1979). The Stability of Ionic Crystal Surfaces.
170. S. Casassa, P. Ugliengo, and C. Pisani, J. Chem. Phys., 106, 8030 (1997). Proton-Ordered Models of Ordinary Ice for Quantum-Mechanical Studies.
171. K. Doll, N. M. Harrison, and V. R. Saunders, J. Phys.-Condens. Matter, 11, 5007 (1999). A Density Functional Study of Lithium Bulk and Surfaces.
172. M. Causa, R. Dovesi, E. Kotomin, and C. Pisani, J. Phys. C, 20, 4983 (1987). MgO (110) Surface and CO Adsorption Thereon. I. Clean (110) Surface.
173. L. G. M. Pettersson, M. Nyberg, J-L. Pascual, and M. A. Nygren, in Chemisorption and Reactivity on Supported Clusters and Thin Films, Vol. 331, G. Pacchioni and R. M. Lambert, Eds., Kluwer Academic Press, Dordrecht, the Netherlands, 1997, p. 425. Theoretical Modeling of Chemisorption and Reactions at Metal-Oxide Surfaces.
174. P. W. Tasker, Adv. Ceram., 10, 176 (1984). Surface of Magnesia and Alumina.
175. G. Mallia, PhD thesis, Università di Torino, Torino, Italy, 2002.
176. 3.
177. A. D'Ercole, A. M. Ferrari, and C. Pisani, J. Chem. Phys., 115, 509 (2001). On the Role of Electrostatics in the Heterolytic Splitting of Covalent Bonds at Defective Oxide Surfaces.
178. M. Causà, R. Dovesi, and F. Ricca, Surf. Sci., 280, 1 (1993). Regular Adsorption of CO Molecules on LiF (001).
179. 2 and HF Vibrations on LiF(001): the Effect of Surface Coverage.
180. D. P. Taylor, W. P. Hess, and M. I. McCarthy, J. Phys. Chem. B, 101, 7455 (1997). Structure and Energetics of the Water/NaCl(100) Interface.
181. 2(111).
182. 2(111) Surface.
183. 3.
184. M. Causà, R. Dovesi, C. Pisani, and C. Roetti, Surf. Sci., 215, 259 (1988). Ab Initio Characterization of the (0001) and (10-10) Crystal Faces of α-Alumina.
185. V. E. Puchin, J. D. Gale, A. L. Shluger, E. A. Kotomin, J. Gunster, M. Brause, and V. Kempter, Surf. Sci., 370, 190 (1997). Atomic and Electronic Structure of the Corundum (0001) Surface: Comparison with Surface Spectroscopies.
186. 3 (0001): the Effects of Exchange and Correlation Functionals.
187. S. Gennard, F. Corà, and C. R. A. Catlow, J. Phys. Chem. B, 103, 10158 (1999). Comparison of the Bulk and Surface Properties of Ceria and Zirconia by Ab Initio Investigations.
188. 3 (0001) and (01(-1)2) Surfaces.
189. T. Ouazzani, A. Lichanot, and C. Pisani, J. Phys. Chem. Solids, 56, 915 (1995). Effect of the Quality of the Atomic Orbitals Basis Set about the Relaxation and Electronic Structure of the (110) Surface of Lithium Oxide.
190. M. Causa, R. Dovesi, C. Pisani, and C. Roetti, Surf. Sci., 175, 551 (1986). Ab initio Hartree-Fock Study of the MgO (001) Surface.
191. 2-.
192. 2 (100) Surface.
193. J. Muscat and N. M. Harrison, Surf. Sci., 446, 119 (2000). The Physical and Electronic Structure of the Rutile (001) Surface.
194. A. Wander and N. M. Harrison, Surf. Sci., 457, L342 (2000). Ab Initio Study of ZnO (10-10).
195. A. Wander and N. M. Harrison, Surf. Sci., 468, L851 (2000). Ab initio study of ZnO (11-20).
196. A. Beltrán, J. Andrés, M. Calatayud, and J. B. L. Martins, Chem. Phys. Lett., 338,224 (2001). Theoretical Study of ZnO (10-10) and Cu/ZnO (10-10) Surfaces.
197. T. Ouazzani, A. Lichanot, C. Pisani, and C. Roetti, J. Phys. Chem. Solids, 54, 1603 (1993). Relaxation and Electronic Structure of Surfaces in Lithium Sulphide: a Hartree-Fock Ab Initio Approach.
198. K. M. Rosso, U. Becker, and M. F. Hochella, Am. Mineral, 84, 1535 (1999). Atomically Resolved Electronic Structure of Pyrite (100) Surfaces: An Experimental and Theoretical Investigation with Implications for Reactivity.
199. J. Muscat and J. D. Gale, Geochim. Cosmochim. Acta, 67, 799 (2003). First Principle Studies of the Surface of Galena PbS.
200. 2 and its (100) and (111) Surfaces.
201. K. Doll and N. M. Harrison, Chem. Phys. Lett., 317, 282 (2000). Chlorine Adsorption on the Cu (111) Surface.
202. K. Doll, Eur. Phys. J. B, 22, 389 (2001). Density Functional Study of the Adsorption of K on the Cu (111) Surface.
203. K. Doll and N. M. Harrison, Phys. Rev., B63, 165410 (2001). Theoretical Study of Chlorine Adsorption on the Ag(111) Surface.
204. K. Doll, Phys. Rev., B66, 155421 (2002). Density-Functional Study of the Adsorption of K on the Ag (111) Surface.
205. K. Doll, Surf. Sci., 544, 103 (2003). Density Functional Study of Ni Bulk, Surfaces and the Adsorbate Systems Ni (111)(√ × √3)R30 degrees-Cl, and Ni (111)(2 × 2)-K.
206. A. Kokalj and M. Causà, J. Phys.-Condens. Matter, 11, 7463 (1999). Periodic Density Functional Theory Study of Pt (111): Surface Features of Slabs of Different Thickness.
207. 3.
208. 3 (110) Surfaces.
209. 3 Perovskite.
210. 3 Surface Structure.
211. G. Bussolin, S. Casassa, C. Pisani, and P. Ugliengo, J. Chem. Phys., 108, 9516 (1998). Ab Initio of HCl and HF Interaction with Crystalline Ice. I. Physical Adsorption.
212. B. Civalleri, S. Casassa, E. Garrone, C. Pisani, and P. Ugliengo, J. Phys. Chem. B, 103, 2165 (1999). Quantum Mechanical Ah Initio Characterization of a Simple Periodic Model of the Silica Surface.
213. A. Damin, R. Dovesi, A. Zecchina, and P. Ugliengo, Surf. Sci., 479, 253 (2001). CO/MgO (001) at Different CO Coverages: A Periodic Ab Initio Hartree-Fock and B3-LYP Study.
214. R. Wichtendahl, M. Rodriguez-Rodrigo, U. Härtel, H. Kuhlenbeck, and H. J. Freund, Phys. Status Solidi A, 173, 93 (1999). Thermodesorption of CO and NO from Vacuum-Cleaved NiO (100) and MgO (100).
215. R. Wichtendahl, M. Rodriguez-Rodrigo, U. Härtel, H. Kuhlenbeck, and H. J. Freund, Surf. Sci., 423, 90 (1999). TDS Study of the Bonding of CO and NO to Vacuum-Cleaved NiO (100).
216. P. Ugliengo and A. Damin, Chem. Phys. Lett., 366, 683 (2002). Are Dispersive Forces Relevant for CO Adsorption on the MgO (001) Surface?
217. 2 (110) Rutile Surface.
218. 2 Surfaces.
219. 2 (110): Cluster and Periodic Calculations.
220. 2 Surface.
221. 2 (110): Cluster and Periodic Ab Initio Calculations.
222. 2 (110) Surface.
223. 2O (111)/CO.
224. P. Persson and L. Ojamäe, Chem. Phys. Lett., 321, 302 (2000). Periodic Hartree-Fock Study of the Adsorption of Formic Acid on ZnO (10-10).
225. A. Wander and N. M. Harrison, J. Phys. Chem. B, 105, 6191 (2001). Ab Initio Study of Hydrogen Adsorption on ZnO (10-10).
226. 2O: Fundamental Oxidation Mechanisms.
227. 3 on a Periodic Model of Silica Surface.
228. 3 (0001).
229. M. Sgroi, C. Pisani, and M. Busso, Thin Solid Films, 400, 64 (2001). Ab Initio Density Functional Simulation of Structural and Electronic Properties of MgO Ultra-Thin Adlayers on the (001) Ag Surface.
230. C. Giovanardi, A. di Bona, T. S. Moia, S. Valeri, C. Pisani, M. Sgroi, and M. Busso, Surf. Sci. Lett., 505, L209 (2002). Experimental and Theoretical Study of the MgO/Ag (001) Interface.
231. E. Heifets, E. A. Kotomin, and R. Orlando, J. Phys.-Condens. Matter, 8, 6577(1996). Periodic Hartree-Fock Simulation of the Ag/MgO Interface Structure.
232. E. Heifets, Y. F. Zhukovskii, E. A. Kotomin, and M. Causà, Chem. Phys. Lett., 238, 395 (1998). The Adhesion Nature of the Ag/MgO (100) Interface: An Ab Initio Study.
233. Y. F. Zhukovskii, E. A. Kotomin, P. W. M. Jacobs, A. M. Stoneham, and J. H. Harding, Surf. Sci., 441, 373 (1999). Comparative Theoretical Study of the Ag-MgO (100) and (110) Interfaces.
234. Y. F. Zhukovskii, E. A. Kotomin, D. Fuks, S. Dorfman, and A. Gordon, Surf. Sci., 482, 66 (2001). Hartree-Fock Study of Adhesion and Charge Redistribution on the Ag/MgO (001) Interface.
235. E. Kotomin, J. Maier, Y. F. Zhukovskii, D. Fuks, and S. Dorfman, Mater. Sci. Eng. C, 23, 247 (2003). Ab Initio Modelling of Silver Adhesion on the Corundum (0001) Surface.
236. S. Casassa, A. M. Ferrari, M. Busso, and C. Pisani, J. Phys. Chem. B, 106, 12978 (2002). Structural, Electronic and Magnetic Properties of the NiO Monolayer Epitaxially Grown on the (001) Ag Surface: an Ab-Initio Density Functional Study.
237. M. D. Towler, N. M. Harrison, and M. I. McCarthy, Phys. Rev., B52, 5375 (1995). Ab Initio Study of the Surface and Interfacial Properties of a Layered MgO/NiO Film.
238. W. C. Mackrodt, C. Noguera, and N. L. Allan, Faraday Discuss., 114, 105 (1999). A Study of the Electronic, Magnetic, Structural and Dynamic Properties of Low-Dimensional NiO on MgO (100) Surfaces.
239. B. Henderson, Defects in Crystalline Solids, Arnold, London, 1972.
240. W. Haynes and A. M. Stoneham, Defects and Defect Processes in Non Metallic Solids, Wiley, New York, 1984.
241. G. Pacchioni, P. S. Bagus, and F. Parmigiani, Eds., Cluster Models for Surface and Bulk Phenomena, Vol. 283, Plenum Press, New York, 1992.
242. F. Maseras and K. Morokuma, J. Comput. Chem., 16, 1170 (1995). IMOMM: A New Integrated Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States.
243. S. Dapprich, I. Komáromi, K. S. Byun, K. Morokuma, and M. J. Frisch, J. Mol. Struct. (THEOCHEM), 462, 1 (1999). A New ONIOM Implementation in Gaussian98. Part I. The Calculation of Energies, Gradients, Vibrational Frequencies and Electric Field Derivatives.
244. T. Vreven and K. Morokuma, J. Comput. Chem., 21, 1419 (2000). On the Application of the IMOMO (Integrated Molecular Orbital Plus Molecular Orbital) Method.
245. U. Eichler, C. M. Kölmel, and J. Sauer, J. Comput. Chem., 18, 463 (1997). Combining Ab-Initio Techniques with Analytical Potential Functions for Structure Predictions of Large Systems: Method and Applications to Crystalline Silica Polymorphs.
246. J. R. Shoemaker, L. W. Burggraf, and M. S. Gordon, J. Phys. Chem. A, 103, 3245 (1999). SIMOMM: An Integrated Molecular Orbital / Molecular Mechanics Optimization Scheme for Surfaces.
247. C. Pisani, R. Dovesi, C. Roetti, M. Causá, R. Orlando, S. Casassa, and V. R. Saunders, Int. J. Quantum Chem., 77, 1032 (2000). CRYSTAL and EMBED, Two Computational Tools for the Ab Initio Study of the Electronic Properties of Crystals.
248. C. Pisani, J. Mol. Struct. (THEOCHEM), 621, 141 (2003). Local Techniques for the Ab-Initio Quantum Mechanical Treatment of the Chemical Properties of Crystalline Materials.
249. C. Pisani, in Handbook of Molecular Physics and Quantum Chemistry, Vol. 3, S. Wilson, Ed., Wiley: Chichester, United Kingdom, 2003, p. 339. Molecules at Crystalline Surfaces and in Crystal Cages.
250. M. Leslie and M. J. Gillan, J. Phys. C, 18, 973 (1985). The Energy and Elastic Dipole Tensor of Defects in Ionic Crystals Calculated by the Supercell Method.
251. G. Makov and M. C. Payne, Phys. Rev., B51, 4014 (1995). Periodic Boundary-Conditions in Ab-Initio Calculations.
252. U. Gerstmann, P. Deák, R. Rurali, B. Aradi, T. Frauenheim, and H. Overhof, Phys. Rev. Lett., submitted (2004). Accurate Treatment of Charged Defects within Periodic Boundary Conditions.
253. G. Mallia, R. Orlando, C. Roetti, P. Ugliengo, and R. Dovesi, Phys. Rev., B63, 235102 (2001). F Center in LiF: A Quantum Mechanical Ab Initio Investigation of the Hyperfine Interaction Between the Unpaired Electron and the Vacancy and its First Seven Neighbors.
254. H. Seidel and H. C. Wolf, The Physics of Colour Centers, Fowler, New York, 1968.
255. W. C. Holton and H. Blum, Phys. Rev., 125, 89 (1962). Paramagnetic Resonance of F Centers in Alkali Halides.
256. A. Lichanot, C. Larrieu, R. Orlando, and R. Dovesi, J. Phys. Chem. Solids, 59, 7 (1998). Lithium Trapped-Hole Centre in Magnesium Oxide. An Ab-Initio Supercell Study.
257. A. Lichanot, C. Larrieu, C. M. Zicovich-Wilson, C. Roetti, R. Orlando, and R. Dovesi, J. Phys. Chem. Solids, 59, 1119 (1998). Trapped-Hole Centres Containing Lithium and Sodium in MgO, CaO and SrO. An Ab Initio Supercell Study.
258. OH Center in Magnesium Oxide: An Ab Initio Supercell Study.
259. OH and VOD Centers in Alkaline-Earth Oxides: An Ab Initio Supercell Study.
260. 0 Centers in MgO, CaO, and SrO.
261. Y. Chen and M. M. Abraham, J. Phys. Chem. Solids, 51, 747 (1990). Trapped-Hole Centers in Alkaline-Earth Oxides.
262. O. F. Schirmer, J. Phys. Chem. Solids, 29, 1407 (1968). The Structure of the Paramagnetic Lithium Center in Zinc Oxide and Beryllium Oxide.
263. R. Orlando, R. Dovesi, P. Azavant, N. M. Harrison, and V. R. Saunders, J. Phys.-Condens. Matter, 6, 8573 (1994). A Super-Cell Approach for the Study of Localized Defects in Solids: Carbon Substitution in Bulk Silicon.
264. R. Orlando, P. Azavant, M. D. Towler, R. Dovesi, and C. Roetti, J. Phys.-Condens. Matter, 8, 1123 (1996). Cluster and Supercell Calculations for Carbon-doped Silicon.
265. C. Freyria-Fava, R. Dovesi, V. R. Saunders, M. Leslie, and C. Roetti, J. Phys.-Condens. Matter, 5, 4793 (1993). Ca and Be Substitution in Bulk MgO: Ab Initio Hartree-Fock and Ionic Model Supercell Calculation.
266. 2: Calculations of the Optical Absorption, Diffusion and Binding Energies.
267. W. C. Mackrodt, Ber. Bunsenges. Phys. Chem., 101, 169 (1997). The Nature of Valence Band Holes in Pure and Fe-Doped NiO: An Ab Initio Hartree-Fock Study.
268. W. C. Mackrodt, N. M. Harrison, V. R. Saunders, N. L. Allan, and M. D. Towler, Chem. Phys. Lett., 250, 66 (1996). Direct Evidence of O(P) Holes in Li-Doped NiO from Hartree-Fock Calculations.
269. 2: Unrestricted Hartree-Fock Calculations.
270. C. M. Zicovich-Wilson and R. Dovesi, J. Phys. Chem., 102, 1411 (1998). Titanium Containing Zeolites. A Periodic Ab-Initio Hartree Fock Characterization.
271. A. Damin, S. Bordiga, A. Zecchina, K. Doll, and C. Lamberti, J. Chem. Phys., 118, 10183 (2003). Ti-Chabazite as a Model System of Ti(IV) in Ti-Zeolites: A Periodic Approach.
272. R. Orlando, F. Cora, R. Miliini, G. Perego, and R. Dovesi, J. Chem. Phys., 105, 8937 (1996). Hydrogen Abstraction from Methane by Li Doped MgO: A Periodic Quantum Mechanical Study.
273. D. M. Gruen, P. C. Redfern, D. A. Horner, P. Zapol, and L. A. Curtiss, J. Phys. Chem. B, 103, 5459 (1999). Theoretical Studies on Nanocrystalline Diamond: Nucleation by Dicarbon and Electronic Structure of Planar Defects.
274. R. Orlando, R. Dovesi, C. Roetti, and V. R. Saunders, Chem. Phys. Lett., 228, 225 (1994). Convergence Properties of the Cluster Model in the Study of Local Perturbations in Ionic Systems. The Case of Bulk Defects in MgO.
275. M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.-Condens. Matter, 14, 2717 (2002). First-Principles Simulation: Ideas, Illustrations and the CASTEP Code.
276. W. Andreoni and A. Curioni, Parallel Computing, 26, 819 (2000). New Advances in Chemistry and Material Science with CPMD and Parallel Computing.
277. M. Bockstedte, A. Kley, J. Neugebauer, and M. Scheffler, Comput. Phys. Commun., 107, 187 (1997). Density-Functional Theory Calculations for Polyatomic Systems: Electronic Structure, Static and Elastic Properties and Ab Initio Molecular Dynamics.
278. B. G. Pfrommer, J. Demmel, and H. Simon, J. Comput. Phys., 150, 287 (1999). Unconstrained Energy Functionals for Electronic Structure Calculations.
279. S. Baroni, A. Dal Corso, S. de Gironcoli, and P. Giannozzi. PWSCFV.2.1, 2004. Available: http://www.pwscf.org.
280. G. Y. Sun, J. Kurti, P. Rajczy, M. Kertesz, J. Hafner, and G. Kresse, J. Mol. Struct. (THEOCHEM), 624, 37 (2003). Performance of the Vienna Ab Initio Simulation Package (VASP) in Chemical Applications.
281. P. E. Blöchl, C. J. Först, and J. Schimpl, Bull. Mater. Sci., 26, 33 (2003). Projector Augmented Wave Method: Ab-Initio Molecular Dynamics with Full Wave Functions.
282. A. R. Tackett, N. A. W. Holzwarth, and G. E. Matthews, Comput. Phys. Commun., 135, 329 (2001). A Projector Augmented Wave (PAW) Code for Electronic Structure Calculations, Part I: Atompaw for Generating Atom-Centered Functions.
283. A. R. Tackett, N. A. W. Holzwarth, and G. E. Matthews, Comput. Phys. Commun., 135, 348 (2001). A Projector Augmented Wave (PAW) Code for Electronic Structure Calculations, Part II: Pwpaw for Periodic Solids in a Plane Wave Basis.
284. G. Lippert, J. Hutter, and M. Parrinello, Mol. Phys., 92, 477 (1997). A Hybrid Gaussian and Plane Wave Density Functional Scheme.
285. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.-Condens. Matter, 14, 2745 (2002). The Siesta Method for Ab Initio Order-N Materials Simulation.
286. B. Delley, J. Chem. Phys., 113, 7756 (2000). From Molecules to Solids with the DMol3 Approach.
287. G. Bihlmayer and S. Blügel, Comput. Phys. Commun., in press (2005). FLEUR: a Parallelized Electronic Structure Code for Surfaces and Bulk.
288. K. Schwarz and P. Blaha, Comput. Mat. Sci., 28, 259 (2003). Solid State Calculations Using WIEN2k.
289. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem., 22, 931 (2001). Chemistry with ADF.
290. K. N. Kudin and G. E. Scuseria, Phys. Rev., B61, 16440 (2000). Linear-Scaling Density-Functional Theory with Gaussian Orbitals and Periodic Boundary Conditions: Efficient Evaluation of Energy and Forces via the Fast Multipole Method.
291. S. Swaminathan, B. N. Craven, and R. K. McMullan, Acta Crystallogr. Sec. B, 40,300 (1984). The Crystal Structure and Molecular Thermal Motion of Urea at 12, 60 and 123 K from Neutron Diffraction.
292. I. J. Bush, Capability Computing, 1, 10 (2003). CRYSTAL on HPCx: Ab Initio Study of Proteins.