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Results: 1-25/55
Authors:
SCHUTZ M
RAUHUT G
WERNER HJ
Citation: M. Schutz et al., LOCAL TREATMENT OF ELECTRON CORRELATION IN MOLECULAR CLUSTERS - STRUCTURES AND STABILITIES OF (H2O)(N), N = 2-4, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(29), 1998, pp. 5997-6003
INTEGRAL TRANSFORMATION WITH LOW-ORDER SCALING FOR LARGE LOCAL 2ND-ORDER MOLLER-PLESSET CALCULATIONS
Authors:
RAUHUT G
PULAY P
WERNER HJ
Citation: G. Rauhut et al., INTEGRAL TRANSFORMATION WITH LOW-ORDER SCALING FOR LARGE LOCAL 2ND-ORDER MOLLER-PLESSET CALCULATIONS, Journal of computational chemistry, 19(11), 1998, pp. 1241-1254
Authors:
BAGATURYANTS AA
SAFONOV AA
STOLL H
WERNER HJ
Citation: Aa. Bagaturyants et al., AB-INITIO RELATIVISTIC PSEUDOPOTENTIAL STUDY OF SMALL SILVER AND GOLDSULFIDE CLUSTERS (M2S)(N), N = 1 AND 2, The Journal of chemical physics, 109(8), 1998, pp. 3096-3107
Authors:
CASTILLO JF
HARTKE B
WERNER HJ
AOIZ FJ
BANARES L
MARTINEZHAYA B
Citation: Jf. Castillo et al., QUANTUM-MECHANICAL AND QUASI-CLASSICAL SIMULATIONS OF MOLECULAR-BEAM EXPERIMENTS FOR THE F-2-]HF+H REACTION ON 2 AB-INITIO POTENTIAL-ENERGYSURFACES(H), The Journal of chemical physics, 109(17), 1998, pp. 7224-7237
Authors:
ALEXANDER MH
WERNER HJ
MANOLOPOULOS DE
Citation: Mh. Alexander et al., SPIN-ORBIT EFFECTS IN THE REACTION OF F(P-2) WITH H-2, The Journal of chemical physics, 109(14), 1998, pp. 5710-5713
Authors:
ELAZHARY A
RAUHUT G
PULAY P
WERNER HJ
Citation: A. Elazhary et al., ANALYTICAL ENERGY GRADIENTS FOR LOCAL 2ND-ORDER MOLLER-PLESSET PERTURBATION-THEORY, The Journal of chemical physics, 108(13), 1998, pp. 5185-5193
Authors:
HETZER G
PULAY P
WERNER HJ
Citation: G. Hetzer et al., MULTIPOLE APPROXIMATION OF DISTANT PAIR ENERGIES IN LOCAL MP2 CALCULATIONS, Chemical physics letters, 290(1-3), 1998, pp. 143-149
Authors:
ANDRESEN R
WERNER HJ
SCHOBER HC
Citation: R. Andresen et al., CONTRIBUTION OF THE CORTICAL SHELL OF VERTEBRAE TO MECHANICAL-BEHAVIOR OF THE LUMBAR VERTEBRAE WITH IMPLICATIONS FOR PREDICTING FRACTURE RISK, British journal of radiology, 71(847), 1998, pp. 759-765
Authors:
HUMPHREY W
LU H
LOGUNOV I
WERNER HJ
SCHULTEN K
Citation: W. Humphrey et al., 3 ELECTRONIC-STATE MODEL OF THE PRIMARY PHOTOTRANSFORMATION OF BACTERIORHODOPSIN, Biophysical journal, 75(4), 1998, pp. 1689-1699
Authors:
SCHMELZ T
ROSMUS P
BERNING A
WERNER HJ
Citation: T. Schmelz et al., BOUND ROVIBRONIC LEVELS OF THE HEN2+(A(2)PI) COMPLEX, SPECT ACT A, 53(8), 1997, pp. 1133-1138
Authors:
AOIZ FJ
BANARES L
MARTINEZHAYA B
CASTILLO JF
MANOLOPOULOS DE
STARK K
WERNER HJ
Citation: Fj. Aoiz et al., AB-INITIO SIMULATION OF MOLECULAR-BEAM EXPERIMENTS FOR THE F-2-]HF+H REACTION(H), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(36), 1997, pp. 6403-6414
Authors:
LEININGER T
BERNING A
NICKLASS A
STOLL H
WERNER HJ
FLAD HJ
Citation: T. Leininger et al., SPIN-ORBIT INTERACTION IN HEAVY GROUP-13 ATOMS AND TLAR, Chemical physics, 217(1), 1997, pp. 19-27
Authors:
ECKERT F
PULAY P
WERNER HJ
Citation: F. Eckert et al., AB-INITIO GEOMETRY OPTIMIZATION FOR LARGE MOLECULES, Journal of computational chemistry, 18(12), 1997, pp. 1473-1483
Authors:
FAREBROTHER RW
PUNTANEN S
STYAN GPH
WERNER HJ
Citation: Rw. Farebrother et al., 6TH SPECIAL ISSUE ON LINEAR ALGEBRA AND STATISTICS - PREFACE, Linear algebra and its applications, 264, 1997, pp. 1-2
Authors:
LOETTGERS A
UNTCH A
KELLER HM
SCHINKE R
WERNER HJ
BAUER C
ROSMUS P
Citation: A. Loettgers et al., AB-INITIO STUDY OF THE PHOTODISSOCIATION OF HCO IN THE FIRST ABSORPTION-BAND - 3-DIMENSIONAL WAVE-PACKET CALCULATIONS INCLUDING THE (X)OVER-TILDE(2)A'-(A)OVER-TILDE(2)A'' RENNER-TELLER COUPLING, The Journal of chemical physics, 106(8), 1997, pp. 3186-3204
Authors:
KELLER HM
STUMPF M
SCHRODER T
STOCK C
TEMPS F
SCHINKE R
WERNER HJ
BAUER C
ROSMUS P
Citation: Hm. Keller et al., UNIMOLECULAR DISSOCIATION DYNAMICS OF HIGHLY VIBRATIONALLY EXCITED DCO((X)OVER-TILDE(2)A') .2. CALCULATION OF RESONANCE ENERGIES AND WIDTHSAND COMPARISON WITH HIGH-RESOLUTION SPECTROSCOPIC DATA, The Journal of chemical physics, 106(13), 1997, pp. 5359-5378
Authors:
HARTKE B
WERNER HJ
Citation: B. Hartke et Hj. Werner, TIME-DEPENDENT QUANTUM SIMULATIONS OF FH2- PHOTOELECTRON-SPECTRA ON NEW AB-INITIO POTENTIAL-ENERGY SURFACES FOR THE ANIONIC AND THE NEUTRALSPECIES, Chemical physics letters, 280(5-6), 1997, pp. 430-438
Authors:
LEININGER T
STOLL H
WERNER HJ
SAVIN A
Citation: T. Leininger et al., COMBINING LONG-RANGE CONFIGURATION-INTERACTION WITH SHORT-RANGE DENSITY FUNCTIONALS, Chemical physics letters, 275(3-4), 1997, pp. 151-160
Authors:
HUMPHREY W
LU H
LOGUNOV I
WERNER HJ
SCHULTEN K
Citation: W. Humphrey et al., 3 ELECTRONIC-STATE MODEL OF THE PRIMARY PHOTOTRANSFORMATION OF BACTERIORHODOPSIN, Biophysical journal, 72(2), 1997, pp. 409-409
Authors:
WERNER HJ
MARTIN H
BEHREND D
SCHMITZ KP
SCHOBER HC
Citation: Hj. Werner et al., THE LOSS OF STIFFNESS AS OSTEOPOROSIS PROGRESSES, Medical engineering & physics, 18(7), 1996, pp. 601-606
Authors:
JAIN SK
MITRA SK
WERNER HJ
Citation: Sk. Jain et al., EXTENSIONS OF G-BASED MATRIX PARTIAL ORDERS, SIAM journal on matrix analysis and applications, 17(4), 1996, pp. 834-850
Authors:
ALAGIA M
BALUCANI N
CASAVECCHIA P
STRANGES D
VOLPI GG
CLARY DC
KLIESCH A
WERNER HJ
Citation: M. Alagia et al., THE DYNAMICS OF THE REACTION OH-2-]HOD+D - CROSSED-BEAM EXPERIMENTS AND QUANTUM-MECHANICAL SCATTERING CALCULATIONS ON AB-INITIO POTENTIAL-ENERGY SURFACES(D), Chemical physics, 207(2-3), 1996, pp. 389-409
Authors:
WERNER HJ
Citation: Hj. Werner, 3RD-ORDER MULTIREFERENCE PERTURBATION-THEORY - THE CASPT3 METHOD, Molecular physics, 89(2), 1996, pp. 645-661
Authors:
STOLL H
WERNER HJ
Citation: H. Stoll et Hj. Werner, THE CR-2 POTENTIAL CURVE - A MULTIREFERENCE PAIR FUNCTIONAL TREATMENT, Molecular physics, 88(3), 1996, pp. 793-802
Authors:
WERNER HJ
YAPAR C
Citation: Hj. Werner et C. Yapar, ON INEQUALITY CONSTRAINED GENERALIZED LEAST-SQUARES SELECTIONS IN THEGENERAL POSSIBLY SINGULAR GAUSS-MARKOV MODEL - A PROJECTOR THEORETICAL APPROACH, Linear algebra and its applications, 237, 1996, pp. 359-393