Quantum mechanical/molecular mechanical self‐consistent Madelung potential method for treatment of polar molecular crystals
暂无分享,去创建一个
György G. Ferenczy | Gábor I. Csonka | János G. Ángyán | Gábor Náray-Szabó | J. Ángyán | G. Ferenczy | G. Csonka | G. Náray‐Szabó
[1] Christophe Chipot,et al. A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges , 1994 .
[2] J. D. Bell,et al. The crystal structure of imidazole by neutron diffraction at 20°C and –150°C , 1977 .
[3] János G. Ángyán,et al. Common theoretical framework for quantum chemical solvent effect theories , 1992 .
[4] Daniel Rinaldi,et al. Polarisabilites moléculaires et effet diélectrique de milieu à l'état liquide. Étude théorique de la molécule d'eau et de ses diméres , 1973 .
[5] Hafner,et al. Ab initio molecular dynamics for open-shell transition metals. , 1993, Physical review. B, Condensed matter.
[6] R. McClure,et al. New investigations of cytosine and its monohydrate , 1973 .
[7] Christophe Chipot,et al. Modeling amino acid side chains. 2. Determination of point charges from electrostatic properties: toward transferable point charge models , 1993 .
[8] Michiel Sprik,et al. A density‐functional study of the intermolecular interactions of benzene , 1996 .
[9] P. Popelier,et al. An ab Initio Study of Crystal Field Effects: Solid-state and Gas-Phase Geometry of Acetamide , 1989 .
[10] M. Catti,et al. Electrostatic lattice energy in ionic crystals: optimization of the convergence of Ewald series , 1978 .
[11] B. Silvi,et al. Dipole moment of the water molecule in the condensed phase: a periodic Hartree-Fock estimate , 1995 .
[12] David J. Willock,et al. The relaxation of molecular crystal structures using a distributed multipole electrostatic model , 1995, J. Comput. Chem..
[13] P. Schleyer,et al. Large Effects of Medium on Geometries. An ab Initio Study , 1994 .
[14] Michael B. Hursthouse,et al. Experimental and theoretical study of the charge density in 2‐methyl‐4‐nitroaniline , 1992 .
[15] Donald E. Williams,et al. Conformational dependence of electrostatic potential‐derived charges: Studies of the fitting procedure , 1993, J. Comput. Chem..
[16] L. Seijo,et al. The ab initio model potential method. Main group elements , 1987 .
[17] T. Arias,et al. Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .
[18] M. Dewar,et al. Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters , 1977 .
[19] Roberto Dovesi,et al. Ab initio approach to molecular crystals: A periodic Hartree–Fock study of crystalline urea , 1990 .
[20] Gautam R. Desiraju,et al. Crystal engineering : the design of organic solids , 1989 .
[21] J. Almlöf,et al. Hydrogen bond studies , 1973 .
[22] Sarah L. Price,et al. Electrostatic models for polypeptides: can we assume transferability? , 1992 .
[23] A. C. Larson,et al. The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene , 1965 .
[24] J. Ángyán,et al. Electrostatic interactions in three‐dimensional solids. Self‐consistent Madelung potential (SCMP) approach , 1987 .
[25] György G. Ferenczy,et al. NDDO fragment self‐consistent field approximation for large electronic systems , 1992 .
[26] Eamonn F. Healy,et al. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .
[27] H. Scheraga,et al. Modeling amino acid side chains. 3. Influence of intra- and intermolecular environment on point charges , 1993 .
[28] J. Stewart. Optimization of parameters for semiempirical methods I. Method , 1989 .
[29] C. Alsenoy,et al. Ab initio studies of crystal field effects : part VIII. structure of formamide oxime using a 15-molecule cluster , 1994 .
[30] Jiabo Li,et al. Calculation of the electron distribution of the YBa2Cu3O7 cluster using a SCF Madelung potential , 1994 .
[31] R. E. Marsh,et al. The crystal structure of maleic anhydride , 1962 .
[32] A. Gavezzotti,et al. Geometry of the Intermolecular X-H.cntdot..cntdot..cntdot.Y (X, Y = N, O) Hydrogen Bond and the Calibration of Empirical Hydrogen-Bond Potentials , 1994 .
[33] P. Keegstra,et al. Cumulative atomic multipole moments for molecular crystals from ab‐initio crystal orbital wave functions and for molecules in excited states from ab‐initio MRD‐CI wave functions , 1990 .
[34] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[35] Car,et al. Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.
[36] Jean-Louis Rivail,et al. A quantum chemical approach to dielectric solvent effects in molecular liquids , 1976 .
[37] C. Alsenoy,et al. Solids modelled by crystal field ab initio methods. 5. The phase transitions in biphenyl from a molecular point of view , 1994 .
[38] L. Seijo,et al. The ab initio model potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl:Cu+ , 1988 .
[39] Gábor I. Csonka,et al. Analysis of the core‐repulsion functions used in AM1 and PM3 semiempirical calculations: Conformational analysis of ring systems , 1993, J. Comput. Chem..
[40] PROPERTIES OF MOLECULAR-CRYSTALS BY MEANS OF THEORY , 1993 .
[41] J. Zyss,et al. Nonlinear optical properties of organic crystals with hydrogen‐bonded molecular units: The case of urea , 1982 .
[42] A. Gavezzotti,et al. Empirical intermolecular potentials for organic crystals: the `6‐exp' approximation revisited , 1993 .
[43] M. Tsukada. Self-Consistent Madelung Potential for the Cluster Calculation of Partially Ionic Solids —Application to ReO 3 — , 1980 .
[44] K. Merz,et al. Analysis of a large data base of electrostatic potential derived atomic charges , 1992 .
[45] J. F. Liebman,et al. Molecular structure and energetics , 1986 .
[46] M. Levitt,et al. Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. , 1976, Journal of molecular biology.
[47] R. K. McMullan,et al. The crystal structure and molecular thermal motion of urea at 12, 60 and 123 K from neutron diffraction , 1984 .
[48] Manuel F. Ruiz-López,et al. Ab initio SCF calculations on electrostatically solvated molecules using a deformable three axes ellipsoidal cavity , 1983 .
[49] Terry R. Stouch,et al. Conformational dependence of electrostatic potential derived charges of a lipid headgroup: Glycerylphosphorylcholine , 1992 .
[50] P. Jiménez,et al. Thermochemical properties of N-heterocyclic compounds I. Enthalpies of combustion, vapour pressures and enthalpies of sublimation, and enthalpies of formation of pyrazole, imidazole, indazole, and benzimidazole , 1987 .
[51] Jonathan W. Essex,et al. Atomic charges for variable molecular conformations , 1992 .
[52] L. Pueyo,et al. The cluster–lattice interaction in the calculation of the electronic structure of CrF3−6 in K2NaCrF6 , 1983 .
[53] I. Panas. A SELF-CONSISTENT CRYSTAL-FIELD APPROACH TO THE STRUCTURES OF MOLECULAR-CRYSTALS APPLIED TO SOLID HCN , 1992 .
[54] H. Hope,et al. An X‐ray determination of the charge deformation density in 2‐cyanoguanidine , 1980 .
[55] C. G. D. Kruif,et al. Thermodynamic properties of molecular organic crystals containing nitrogen, oxygen, and sulphur 1. Vapour pressures and enthalpies of sublimation , 1983 .
[56] Z. Berkovitch-yellin,et al. Atom-atom potential analysis of the packing characteristics of carboxylic acids. A study based on experimental electron-density distributions , 1982 .
[57] L. Pettersson,et al. Ab initio model potential study of pressure effects on K2NaGaF6:Cr3+ , 1993 .
[58] György G. Ferenczy,et al. Transferable net atomic charges from a distributed multipole analysis for the description of electrostatic properties: a case study of saturated hydrocarbons , 1993 .
[59] R. Small,et al. The crystal structure of ethyl carbamate , 1967 .
[60] U. Skoglund,et al. On the Structure of the Peptide Linkage. The Structures of Formamide and Acetamide at -165 degrees C and an ab initio Study of Formamide, Acetamide, and N-Methylformamide. , 1975 .
[61] S. Fliszar,et al. Ab initio calculation of the heptamer (NH3)7 as a reasonable starting point for a description of the ammonia crystal , 1983 .
[62] E. M. Evleth,et al. Conformationally invariant modeling of atomic charges , 1993 .
[63] A. Gavezzotti,et al. Theoretical aspects and computer modeling of the molecular solid state , 1997 .
[64] M. Ehrenberg. The crystal structure of succinic anhydride , 1965 .
[65] L. H. Jensen,et al. Redetermination of the crystal structure of uracil , 1967 .
[66] M. Karplus,et al. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations , 1990 .
[67] A. Kitaigorodsky,et al. The Atom-Atom Potential Method , 1987 .
[68] Sarah L. Price,et al. Role of electrostatic interactions in determining the crystal structures of polar organic molecules. A distributed multipole study , 1996 .