Pascal and Francis Bibliographic Databases

Help

Search results

Your search

kw.\*:("Método SCF")

Document Type [dt]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Publication Year[py]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Discipline (document) [di]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Language

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Author Country

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Results 1 to 25 of 4339

  • Page / 174
Export

Selection :

  • and

Influence of dispersed particles on the kinetic and elastic properties of heterogeneous materialsGEL'D, P. V; LYUBIMTSEVA, E. M; MITYUSHOV, E. A et al.Inorganic materials. 1995, Vol 31, Num 8, pp 1020-1023, issn 0020-1685Article

An iterative transfer perturbation method and its application to the interaction between a polymer and a small moleculeIMAMURA, A; AOKI, Y.Chemical physics letters. 1986, Vol 130, Num 5, pp 390-394, issn 0009-2614Article

A first step to the rational design of an organometallic catalyst: RhxHySnz(CH3)nJUBERT, A. H; MICHELINI, M. C; ESTIU, G. L et al.Catalysis letters. 1997, Vol 46, Num 3-4, pp 241-247, issn 1011-372XArticle

Monte Carlo-self consistent field study of the symmetrical models of polyelectrolytesVORONTSOV-VELYAMINOV, P. N; LYUBARTSEV, A. P.Molecular simulation. 1992, Vol 9, Num 4, pp 285-306, issn 0892-7022Article

Atomic structure of the Si(001)-(2×1) surfaceBATRA, I. P.Physical review. B, Condensed matter. 1990, Vol 41, Num 8, pp 5048-5054, issn 0163-1829Article

Molecular identities in first-principles self-consistent-field band electronic structures of the organic superconducting salts β-(BEDT-TTF)2X (X-=I3-, IBr2-)KASOWSKI, R. V; MYUNG-HWAN WHANGBO.Inorganic chemistry (Print). 1990, Vol 29, Num 3, pp 360-362, issn 0020-1669Article

Why does the Aitken extrapolation often help to attain convergence in self-consistent field calculations?CIOSLOWSKI, J.The Journal of chemical physics. 1988, Vol 89, Num 4, pp 2126-2127, issn 0021-9606Article

Bond and molecular polarizabilities in the reactivity studies of uracil and its substituentsSUBBAIAH, D. V; SASTRY, M. S; RAMA MURTHY, V et al.Biochemical and biophysical research communications (Print). 1993, Vol 196, Num 3, pp 1422-1429, issn 0006-291XArticle

Convergence acceleration for SCF programsTEMNITSCHKA, G; PODLOUCKY, R.New journal of chemistry (1987). 1992, Vol 16, Num 12, pp 1135-1137, issn 1144-0546Conference Paper

Modeling copolymer adsorption on laterally heterogeneous surfacesKANGLIN HUANG; BALAZS, A. C.Physical review letters. 1991, Vol 66, Num 5, pp 620-623, issn 0031-9007Article

Contracted all-electron gaussian basis sets for atoms Rb to XeAHLRICHS, R; MAY, K.PCCP. Physical chemistry chemical physics (Print). 2000, Vol 2, Num 5, pp 943-945, issn 1463-9076Article

Parallel direct SCF for large-scale calculationsCOLVIN, M. E; JANSSEN, C. L; WHITESIDE, R. A et al.Theoretica chimica acta. 1993, Vol 84, Num 4-5, pp 301-314, issn 0040-5744Conference Paper

Nonempirical calculations on all the 29 possible DNA base pairsHOBZA, P; SANDORFY, C.Journal of the American Chemical Society. 1987, Vol 109, Num 5, pp 1302-1307, issn 0002-7863Article

A quantum-chemical study of complexes of platinum with purine basesTULUB, A. A.Russian journal of inorganic chemistry. 1990, Vol 35, Num 8, pp 1176-1178, issn 0036-0236Article

Electron-electron interaction energy in homonuclear diatomic moleculesPICCITTO, G; PUCCI, R; MARCH, N. H et al.International journal of quantum chemistry. 1989, Vol 36, Num 4, pp 525-531, issn 0020-7608, 7 p.Article

Theoretical study of the low-lying triplet and singlet states of diradicals. II: CyclopentadienyltrimethylenemethaneNACHTIGALL, P; DOWD, P; JORDAN, K. D et al.Journal of the American Chemical Society. 1992, Vol 114, Num 12, pp 4747-4752, issn 0002-7863Article

Self-Assembly of Rod―Coil Multiblock Copolymers: A Strategy for Creating Hierarchical Smectic StructuresXIAOMENG ZHU; LIQUAN WANG; JIAPING LIN et al.The Journal of physical chemistry. B. 2013, Vol 117, Num 18, pp 5748-5756, issn 1520-6106, 9 p.Article

Simple and Complex Micelles in Amphiphilic Mixtures: A Coarse-Grained Mean-Field StudyGREENALI, Martin J; GOMPPER, Gerhard.Macromolecules (Print). 2012, Vol 45, Num 1, pp 525-535, issn 0024-9297, 11 p.Article

Phase Behavior of Nonfrustrated ABC Triblock Copolymers: Weak and Intermediate SegregationJIAN QIN; BATES, Frank S; MORSE, David C et al.Macromolecules (Print). 2010, Vol 43, Num 11, pp 5128-5136, issn 0024-9297, 9 p.Article

Self-Assembly of Lamellar Microphases in Linear Gradient Copolymer MeltsTITO, Nicholas B; MILNER, Scott T; LIPSON, Jane E. G et al.Macromolecules (Print). 2010, Vol 43, Num 24, pp 10612-10620, issn 0024-9297, 9 p.Article

Wormlike Polymer Brush: A Self-Consistent Field TreatmentMINGGE DENG; YING JIANG; HAOJUN LIANG et al.Macromolecules (Print). 2010, Vol 43, Num 7, pp 3455-3464, issn 0024-9297, 10 p.Article

Quantum chemical study of the bond activation for NO adsorbed on a Cu surfaceFERNANDEZ-GARCIA, M; CONESA, J. C; ILLAS, F et al.Solid state ionics. 1993, Vol 63-65, pp 777-780, issn 0167-2738Conference Paper

Electronic structure and bonding in trinuclear molybdenum and tungten cluster compounds of M3X13 typeCOTTON, F. A; XUEJUN FENG.Inorganic chemistry (Print). 1991, Vol 30, Num 19, pp 3666-3670, issn 0020-1669Article

Prescreening of two-electron integral derivatives in SCF gradient and Hessian calculationsHORN, H; WEISS, H; HÄSER, M et al.Journal of computational chemistry. 1991, Vol 12, Num 9, pp 1058-1064, issn 0192-8651Article

Properties of small group IIIA hydrides including the cyclic and pentacoordinate structures of trialane (Al3H9) and trigallane (Ga3H9) : can dialane be isolated ?DUKE, B. J; CONGXIN LIANG; SCHAEFER, H. F et al.Journal of the American Chemical Society. 1991, Vol 113, Num 8, pp 2884-2890, issn 0002-7863Article

  • Page / 174