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Development of the deMon2k code

Auxiliary Density Functional Theory   

• A MinMax self-consistent-field approach for auxiliary density functional theory
  A.M. Köster, J.M. del Campo, F. Janetzko, B. Zuñiga-Gutierrez
  J. Chem. Phys. 130, 114106 (2009)
  
  
• Auxiliary density perturbation theory
  Flores-Moreno R., Köster A.M.
  J. Chem. Phys. 128, 134105 (2008)
  
  
• Calculation of exchange-correlation potentials with auxiliary function densities
  A.M. Köster, J.U. Reveles, J.M. del Campo
  J. Chem. Phys. 121, 3417-3424 (2004)
  
  

Basis Sets   

• DFT Optimized Basis Sets for Gradient Corrected Functionals: 3d Transition Metal Systems
  P. Calaminici, F. Janetzko, A.M. Köster, R. Mejia-Olvera, B. Zuñiga-Gutierrez
  J. Chem. Phys. 126, 044108 (2007)
  
  

Cyclic Cluster   

• Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods
  Janetzko F., Köster A.M., Salahub D.R.
  J. Chem. Phys. 128, 024102 (2008)
  
  

Geometry Optimization   

• Equivalent delocalized internal coordinates
  J.U. Reveles, S.N. Khanna, A.M. Köster
  Journal of Molecular Structure: THEOCHEM 762, 171-178 (2006)
  
  
• Geometry optimization in density functional methods
  J.U. Reveles, A.M. Köster
  J. Comput. Chem. 25, 1109-1116 (2004)
  
  

Molecular Graphs   

• Molecular Graphs of Li_n Clusters (n=2-6) from the Density and the Molecular Electrostatic Potential
  P. Calaminici, V.D. Domínguez-Soria, G. Geudtner, A.M. Köster
  Journal of Computational Methods in Sciences and Engineering 7, 383 (2007)
  
  

Molecular Integrals   

• Hermite Gaussian auxiliary functions for the variational fitting of the Coulomb potential in density functional methods
  A.M. Köster
  J. Chem. Phys. 118, 9943-9951 (2003)
  
  
• Efficient recursive computation of molecular integrals for density functional methods
  A.M. Köster
  J. Chem. Phys. 104, 4114-4124 (1996)
  
  

Numerical Integration   

• Half-Numerical Evaluation of Pseudo-Potential Integrals
  R. Flores-Moreno, R.J. Alvarez-Mendez, A.Vela, A.M. Köster
  J. Comput. Chem. 27, 1009 (2006)
  
  
• Efficient and Reliable Numerical Integration of Exchange-Correlation Energies and Potentials
  A.M. Köster, R. Flores-Moreno, J.U. Reveles
  J. Chem. Phys. 121, 681 (2004)
  
  
• An Adaptive Numerical Integrator for Molecular Integrals
  M. Krack, A.M. Köster
  J. Chem. Phys. 108, 3226 (1998)
  
  

Parallelization   

• Parallelization of the deMon2k Code
  G. Geudtner, F. Janetzko, A.M. Köster, A. Vela, P. Calaminici
  J. Comput. Chem. 27, 483-490 (2006)
  
  
• Parallelization of three-center electron repulsion integrals
  P. Calaminici, V.D. Domínguez-Soria, G. Geudtner, E. Hernández-Marín, A.M. Köster
  Theor. Chem. Acc. 115, 221-226 (2005)
  
  

σ and π Energy Separation   

• Separation of σ and π Energies
  A.M. Köster, P. Calaminici, G. Geudtner, Z. Gómez-Sandoval
  J. Phys. Chem. A 109, 1257 (2005)
  
  
• First principle σ-π energy separation
  G. Geudtner, Z. Gómez-Sandoval, F. Janetzko, P. Calaminici
  Theor. Chem. Acc. 114, 137 (2005),  Theor. Chem. Acc. 115, 73 (2006) (Erratum)
  
  

Transition State Search   

• A hierarchical transition state search algorithm
  J.M. del Campo, A.M. Köster
  J. Chem. Phys. 129, 024107 (2008)
  
  

Application of deMon2k

Clusters/Nanoparticles   

• First-Principle Calculations of Large Fullerenes
  P. Calaminici, G. Geudtner, A.M. Köster
  J. Chem. Theo. Comp. 5, 29 (2009)
  
  
• How important are Temperature Effects for Cluster Polarizabilities?
  G.U. Gamboa, P. Calaminici, G. Geudtner, A.M. Köster
  J. Phys. Chem. A 112, 11969 (2008)
  
  
• Is the trend of the polarizability per atom for all small 3d transition metal clusters the same? The case of Ni _n (n≤5) clusters
  P. Calaminici
  J. Chem. Phys. 128, 164317 (2008)
  
  
• H₂O Nucleation around Au
  J.U. Reveles, P. Calaminici, M.R. Beltran, A.M. Köster, S.N. Khanna
  Journal of the American Chemical Society 129, 15565 (2007)
  
  
• A Density Functional Study of the Structure and Properties of Cu₉ and Cu₉^-
  P. Calaminici, A.M. Köster, Z. Gómez-Sandoval
  Journal of Chemical Theory and Computation 3, 905 (2007)
  
  
• Density Functional Static Dipole Polarizability and First-Hyperpolarizability Calculations of Na_n (n= 2, 4, 6, 8)
  Clusters Using an Approximate CPKS Method and its Comparison with MP2 Calculations
  K.B. Sophy, P. Calaminici, S. Pal
  Journal of Chemical Theory and Computation 3, 716 (2007)
  
  
• Assessment of Density Functional Theory Optimized Basis Sets for Gradient Corrected Functionals to Transition Metal Systems: The Case of Small Ni_n (n≤5) Clusters
  G. López-Arvizu, P. Calaminici
  J. Chem. Phys. 126, 194102 (2007)
  
  
• Multiple Valence Superatoms
  J.U. Reveles, S.N. Khanna, P.J. Roach, and A.W. Castleman Jr.
  Proc. Natl. Acad. Sci. 103, 18405 (2006)
  
  
• Electronic counting rules for the stability of metal-silicon clusters
  J.U. Reveles, S.N. Khanna
  Phys. Rev. B 74, 035435 (2006)
  
  
• Silicon oxide nanoparticles reveal the origin of silicate grains in circumstellar environments
  A. C. Reber, P. A. Clayborne, J.U. Reveles, S.N. Khanna, A.W. Castleman, Jr., and A. Ali
  Nano Letters 6, 1190-1195 (2006)
  
  
• Structural, electronic, and chemical properties of multiply iodized aluminum clusters
  N.O. Jones, J.U. Reveles, S.N. Khanna, D.E. Bergeron, P.J. Roach, A.W. Castleman, Jr.
  J. Chem. Phys. 124, 154311 (2006)
  
  
• Reactions of Al_nI_x^- with methyl iodide: The enhanced stability of Al₇I and the chemical significance of active centers
  D.E. Bergeron, P.J. Roach, A.W. Castleman, Jr., N.O. Jones, J.U. Reveles, and S.N. Khanna
  J. Am. Chem. Soc. 127, 16048-16053 (2005)
  
  
• ¹³C NMR pattern of SC₃N@C₆₈. Structural assignment of the first fullerene with adjacent pentagons
  J.U. Reveles, T. Heine, A.M. Köster
  J. Phys. Chem. A 109, 7068-7072 (2005)
  
  
• Density Functional Theory Calculations of Transition Metal Clusters
  A.M. Köster, P. Calaminici, Z. Gómez, J.U. Reveles
  Reviews in Modern Quantum Chemistry (A Celebration of the contributions of Robert G. Parr) Edited by K.D. Sen, (World Scientific, Singapore, 2002)
  
  

Zeolites   

• Theoretical study of the structure and properties of Na-MOR and H-MOR zeolite models
  V.D. Domínguez-Soria, P. Calaminici, A. Goursot
  J. Chem. Phys. 127, 154710 (2007)
  
  
• Theoretical Study of Cu^IY Zeolite: Structure and Electronic Properties
  N. Jardillier, D. Berthomieu, A. Goursot, J.U. Reveles, A.M. Köster
  J. Phys. Chem. B 110, 18440-18446 (2006)
  
  

Biological Systems  

• Density Functional Study of 2-[(R-Phenyl)amine]-1,4-naphthalenediones
  Z. Gómez-Sandoval, P. Calaminici, A.M. Köster, B. Lotina-Hennsen, B. King-Díaz, N. Macías-Ruvalcaba, M. Aguilar-Martínez, M. Jiménez-Estrada
  Journal of Chemical Theory and Computation 3, 894 (2007).
  
  
• 2-[(R-phenyl)amine]-1,4-naphthalendiones as photosystem I electron acceptors.
  Structure-activity relationship of m- and p-PAN compounds with QSAR analysis
  B. King-Díaz, N. Macías-Ruvalcaba, M. Aguilar-Martínez, P. Calaminici, A.M. Köster, Z. Gómez-Sandoval, J.U. Reveles, B. Lotina-Hennsen
  J. Photochem. Photobiol. B: Biology 83, 105 (2006).