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Results: 1-25/57
Authors:
SCHAUTZ F
FLAD HJ
DOLG M
Citation: F. Schautz et al., QUANTUM MONTE-CARLO STUDY OF BE-2 AND GROUP-12 DIMERS M-2 (M = ZN, CD, HG), Theoretical chemistry accounts, 99(4), 1998, pp. 231-240
Authors:
LIU WJ
KUCHLE W
DOLG M
Citation: Wj. Liu et al., AB-INITIO PSEUDOPOTENTIAL AND DENSITY-FUNCTIONAL ALL-ELECTRON STUDY OF IONIZATION AND EXCITATION-ENERGIES OF ACTINIDE ATOMS, Physical review. A, 58(2), 1998, pp. 1103-1110
Authors:
LIU WJ
DOLG M
Citation: Wj. Liu et M. Dolg, BENCHMARK CALCULATIONS FOR LANTHANIDE ATOMS - CALIBRATION OF AB-INITIO AND DENSITY-FUNCTIONAL METHODS, Physical review. A, 57(3), 1998, pp. 1721-1728
Authors:
DOLG M
FULDE P
Citation: M. Dolg et P. Fulde, RELATIVISTIC AND ELECTRON-CORRELATION EFFECTS IN THE GROUND-STATES OFLANTHANOCENES AND ACTINOCENES, Chemistry, 4(2), 1998, pp. 200-204
Authors:
SHUKLA A
DOLG M
STOLL H
Citation: A. Shukla et al., WANNIER-FUNCTION-BASED AB-INITIO HARTREE-FOCK APPROACH EXTENDED TO POLYMERS - APPLICATIONS TO THE LIH CHAIN AND TRANS-POLYACETLYLENE, Physical review. B, Condensed matter, 58(8), 1998, pp. 4325-4334
Authors:
KALVODA S
DOLG M
FLAD HJ
FULDE P
STOLL H
Citation: S. Kalvoda et al., AB-INITIO APPROACH TO COHESIVE PROPERTIES OF GDN, Physical review. B, Condensed matter, 57(4), 1998, pp. 2127-2133
Authors:
SHUKLA A
DOLG M
FULDE P
STOLL H
Citation: A. Shukla et al., OBTAINING WANNIER FUNCTIONS OF A CRYSTALLINE INSULATOR WITHIN A HARTREE-FOCK APPROACH - APPLICATIONS TO LIF AND LICL, Physical review. B, Condensed matter, 57(3), 1998, pp. 1471-1483
Authors:
KOGA M
LIU WJ
DOLG M
FULDE P
Citation: M. Koga et al., ORBITAL LOCALIZATION AND DELOCALIZATION EFFECTS IN THE U-5F(2) CONFIGURATION - IMPURITY PROBLEM, Physical review. B, Condensed matter, 57(17), 1998, pp. 10648-10654
Authors:
LIU WJ
DOLG M
LI LM
Citation: Wj. Liu et al., FULLY RELATIVISTIC DENSITY-FUNCTIONAL CALCULATIONS OF THE GROUND AND EXCITED-STATES OF YB, YBH, YBF, AND YBO, The Journal of chemical physics, 108(7), 1998, pp. 2886-2895
Authors:
SHUKLA A
DOLG M
FULDE P
STOLL H
Citation: A. Shukla et al., TOWARDS A QUANTUM-CHEMICAL DESCRIPTION OF CRYSTALLINE INSULATORS - A WANNIER-FUNCTION-BASED HARTREE-FOCK STUDY OF LI2O AND NA2O, The Journal of chemical physics, 108(20), 1998, pp. 8521-8527
Authors:
YU M
DOLG M
FULDE P
STOLL H
Citation: M. Yu et al., CHARGE FLUCTUATIONS AND CORRELATION STRENGTH IN CHEMICAL-BONDS - FIRST-ROW HOMONUCLEAR DIATOMIC-MOLECULES, International journal of quantum chemistry, 67(3), 1998, pp. 157-173
Authors:
LIU WJ
DOLG M
FULDE P
Citation: Wj. Liu et al., CALCULATED PROPERTIES OF LANTHANOCENE ANIONS AND THE UNUSUAL ELECTRONIC-STRUCTURE OF THEIR NEUTRAL COUNTERPARTS, Inorganic chemistry, 37(5), 1998, pp. 1067-1072
Authors:
SHUKLA A
DOLG M
STOLL H
Citation: A. Shukla et al., A WANNIER-FUNCTION-BASED AB-INITIO HARTREE-FOCK STUDY OF POLYETHYLENE, Chemical physics letters, 294(1-3), 1998, pp. 126-134
Authors:
ALBRECHT M
SHUKLA A
DOLG M
FULDE P
STOLL H
Citation: M. Albrecht et al., A HARTREE-FOCK AB-INITIO BAND-STRUCTURE CALCULATION EMPLOYING WANNIER-TYPE ORBITALS, Chemical physics letters, 285(3-4), 1998, pp. 174-179
Authors:
LIU WJ
HONG GY
DAI DD
LI LM
DOLG M
Citation: Wj. Liu et al., THE BEIJING 4-COMPONENT DENSITY-FUNCTIONAL PROGRAM PACKAGE (BDF) AND ITS APPLICATION TO EUO, EUS, YBO AND YBS, Theoretical chemistry accounts, 96(2), 1997, pp. 75-83
Authors:
KUCHLE W
DOLG M
STOLL H
Citation: W. Kuchle et al., AB-INITIO STUDY OF THE LANTHANIDE AND ACTINIDE CONTRACTION, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(38), 1997, pp. 7128-7133
Authors:
FLAD HJ
DOLG M
SHUKLA A
Citation: Hj. Flad et al., SPIN-ORBIT-COUPLING IN VARIATIONAL QUANTUM MONTE-CARLO CALCULATIONS, Physical review. A, 55(6), 1997, pp. 4183-4195
Authors:
SHUKLA A
DOLG M
FLAD HJ
BANERJEE A
MOHANTY AK
Citation: A. Shukla et al., RELATIVISTIC CONFIGURATION-INTERACTION STUDY OF VALENCE-ELECTRON CORRELATION-EFFECTS ON THE FINE-STRUCTURE SPLITTING IN THE PB ISOELECTRONIC SERIES, Physical review. A, 55(5), 1997, pp. 3433-3439
Authors:
DOLL K
DOLG M
FULDE P
STOLL H
Citation: K. Doll et al., CORRELATIONS IN IONIC SOLIDS BY MEANS OF AB-INITIO QUANTUM-CHEMISTRY, Chemicke zvesti, 51(6A), 1997, pp. 357-362
Authors:
YU M
KALVODA S
DOLG M
Citation: M. Yu et al., AN INCREMENTAL APPROACH FOR CORRELATION CONTRIBUTIONS TO THE STRUCTURAL AND COHESIVE PROPERTIES OF POLYMERS - COUPLED-CLUSTER STUDY OF TRANSPOLYACETYLENE, Chemical physics, 224(2-3), 1997, pp. 121-131
Authors:
DOLL K
DOLG M
FULDE P
STOLL H
Citation: K. Doll et al., QUANTUM-CHEMICAL APPROACH TO COHESIVE PROPERTIES OF NIO, Physical review. B, Condensed matter, 55(16), 1997, pp. 10282-10288
Authors:
DOLG M
FLAD HJ
Citation: M. Dolg et Hj. Flad, SIZE-DEPENDENT PROPERTIES OF HG-N CLUSTERS, Molecular physics, 91(5), 1997, pp. 815-825
Authors:
LIU WJ
DOLG M
FULDE P
Citation: Wj. Liu et al., LOW-LYING ELECTRONIC STATES OF LANTHANOCENES AND ACTINOCENES M(C8H8)(2) (M=ND, TB, YB, U), The Journal of chemical physics, 107(9), 1997, pp. 3584-3591
Authors:
FLAD HJ
DOLG M
Citation: Hj. Flad et M. Dolg, PROBING THE ACCURACY OF PSEUDOPOTENTIALS FOR TRANSITION-METALS IN QUANTUM MONTE-CARLO CALCULATIONS, The Journal of chemical physics, 107(19), 1997, pp. 7951-7959
Authors:
SETH M
SCHWERDTFEGER P
DOLG M
Citation: M. Seth et al., THE CHEMISTRY OF THE SUPERHEAVY ELEMENTS .1. PSEUDOPOTENTIALS FOR 111AND 112 AND RELATIVISTIC COUPLED-CLUSTER CALCULATIONS FOR (112)H-2, AND (112)F-4(, (112)F), The Journal of chemical physics, 106(9), 1997, pp. 3623-3632