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Results: 26-50/53
Authors:
STANTON JF
GAUSS J
SIEHL HU
Citation: Jf. Stanton et al., CCSD(T) CALCULATION OF NMR CHEMICAL-SHIFTS - CONSISTENCY OF CALCULATED AND MEASURED C-13 CHEMICAL-SHIFTS IN THE 1-CYCLOPROPYLCYCLOPROPYLIDENEMETHYL CATION, Chemical physics letters, 262(3-4), 1996, pp. 183-186
Authors:
KOLLWITZ M
GAUSS J
Citation: M. Kollwitz et J. Gauss, A DIRECT IMPLEMENTATION OF THE GIAO-MBPT(2) METHOD FOR CALCULATING NMR CHEMICAL-SHIFTS - APPLICATION TO THE NAPHTHALENIUM AND ANTHRACENIUM IONS, Chemical physics letters, 260(5-6), 1996, pp. 639-646
Authors:
STANTON JF
GAUSS J
Citation: Jf. Stanton et J. Gauss, ANALYTIC ENERGY DERIVATIVES FOR THE EQUATION-OF-MOTION COUPLED-CLUSTER METHOD - ALGEBRAIC EXPRESSIONS, IMPLEMENTATION AND APPLICATION TO THE S-1 STATE OF HFCO, Theoretica Chimica Acta, 91(5-6), 1995, pp. 267-289
Authors:
GAUSS J
STANTON JF
Citation: J. Gauss et Jf. Stanton, COUPLED-CLUSTER CALCULATIONS OF NUCLEAR-MAGNETIC-RESONANCE CHEMICAL-SHIFTS, The Journal of chemical physics, 103(9), 1995, pp. 3561-3577
Authors:
STANTON JF
GAUSS J
Citation: Jf. Stanton et J. Gauss, PERTURBATIVE TREATMENT OF THE SIMILARITY TRANSFORMED HAMILTONIAN IN EQUATION-OF-MOTION COUPLED-CLUSTER APPROXIMATIONS, The Journal of chemical physics, 103(3), 1995, pp. 1064-1076
Authors:
STANTON JF
GAUSS J
Citation: Jf. Stanton et J. Gauss, MANY-BODY METHODS FOR EXCITED-STATE POTENTIAL-ENERGY SURFACES .2. ANALYTIC 2ND DERIVATIVES FOR EXCITED-STATE ENERGIES IN THE EQUATION-OF-MOTION COUPLED-CLUSTER METHOD, The Journal of chemical physics, 103(20), 1995, pp. 8931-8943
Authors:
OCHSENFELD C
GAUSS J
AHLRICHS R
Citation: C. Ochsenfeld et al., AN AB-INITIO TREATMENT OF THE ELECTRONIC ABSORPTION-SPECTRA OF EXCESS-ELECTRON ALKALI-HALIDE CLUSTERS NAN+1CLN UP TO NA18CL17, The Journal of chemical physics, 103(17), 1995, pp. 7401-7407
Authors:
STANTON JF
GAUSS J
ISHIKAWA N
HEADGORDON M
Citation: Jf. Stanton et al., A COMPARISON OF SINGLE REFERENCE METHODS FOR CHARACTERIZING STATIONARY-POINTS OF EXCITED-STATE POTENTIAL-ENERGY SURFACES, The Journal of chemical physics, 103(10), 1995, pp. 4160-4174
Authors:
GAUSS J
STANTON JF
Citation: J. Gauss et Jf. Stanton, GAUGE-INVARIANT CALCULATION OF NUCLEAR MAGNETIC SHIELDING CONSTANTS AT THE COUPLED-CLUSTER SINGLES AND DOUBLES LEVEL, The Journal of chemical physics, 102(1), 1995, pp. 251-253
Authors:
GAUSS J
RUUD K
Citation: J. Gauss et K. Ruud, ON THE CONVERGENCE OF MBPT AND CC NUCLEAR MAGNETIC SHIELDING, CONSTANTS OF BH TOWARD THE FULL CI LIMIT, International journal of quantum chemistry, 1995, pp. 437-442
Authors:
SUNDHOLM D
GAUSS J
AHLRICHS R
Citation: D. Sundholm et al., THE ELECTRON CORRELATION CONTRIBUTION TO THE NUCLEAR MAGNETIC SHIELDING TENSOR OF THE HYDROGEN MOLECULE, Chemical physics letters, 243(3-4), 1995, pp. 264-268
Authors:
BUHL M
GAUSS J
STANTON JF
Citation: M. Buhl et al., ACCURATE COMPUTATIONS OF SE-77 NMR CHEMICAL-SHIFTS WITH THE GIAO-CCSDMETHOD, Chemical physics letters, 241(3), 1995, pp. 248-252
Authors:
GAUSS J
Citation: J. Gauss, ACCURATE CALCULATION OF NMR CHEMICAL-SHIFTS, Berichte der Bunsengesellschaft fur Physikalische Chemie, 99(8), 1995, pp. 1001-1008
Authors:
BUZEK P
SCHLEYER PV
VANCIK H
MIHALIC Z
GAUSS J
Citation: P. Buzek et al., GENERATION OF THE PARENT ALLYL CATION IN A SUPERACID CRYOGENIC MATRIX, Angewandte Chemie, International Edition in English, 33(4), 1994, pp. 448-451
Authors:
STANTON JF
GAUSS J
Citation: Jf. Stanton et J. Gauss, SOME PREDICTIONS RELEVANT TO FUTURE SPECTROSCOPIC OBSERVATION OF S-1 VINYLIDENE, The Journal of chemical physics, 101(4), 1994, pp. 3001-3005
Authors:
STANTON JF
GAUSS J
Citation: Jf. Stanton et J. Gauss, ANALYTIC ENERGY DERIVATIVES FOR IONIZED STATES DESCRIBED BY THE EQUATION-OF-MOTION COUPLED-CLUSTER METHOD, The Journal of chemical physics, 101(10), 1994, pp. 8938-8944
Authors:
STANTON JF
GAUSS J
Citation: Jf. Stanton et J. Gauss, ANALYTIC ENERGY GRADIENTS FOR THE EQUATION-OF-MOTION COUPLED-CLUSTER METHOD - IMPLEMENTATION AND APPLICATION TO THE HCN HNC SYSTEM/, The Journal of chemical physics, 100(6), 1994, pp. 4695-4698
Authors:
GAUSS J
Citation: J. Gauss, GIAO-MBPT(3) AND GIAO-SDQ-MBPT(4) CALCULATIONS OF NUCLEAR MAGNETIC SHIELDING CONSTANTS, Chemical physics letters, 229(3), 1994, pp. 198-203
Authors:
SIEHL HU
MULLER T
GAUSS J
BUZEK P
SCHLEYER PV
Citation: Hu. Siehl et al., CYCLOPROPYLCYCLOPROPYLIDENEMETHYL CATION - A UNIQUE STABILIZED VINYL CATION CHARACTERIZED BY NMR-SPECTROSCOPY AND QUANTUM-CHEMICAL AB-INITIO CALCULATIONS, Journal of the American Chemical Society, 116(14), 1994, pp. 6384-6387
Authors:
SIEBER S
SCHLEYER PV
OTTO AH
GAUSS J
REICHEL F
CREMER D
Citation: S. Sieber et al., STRUCTURE, STABILIZATION ENERGIES AND CHEMICAL-SHIFTS OF THE CYCLOBUTENYL CATION - DOES IT HAVE AROMATIC HOMOCYCLOPROPENIUM ION CHARACTER -AN AB-INITIO STUDY, Journal of physical organic chemistry, 6(8), 1993, pp. 445-464
Authors:
SCHAFER A
HUBER C
GAUSS J
AHLRICHS R
Citation: A. Schafer et al., AN AB-INITIO INVESTIGATION OF CU2SE AND CU4SE2, Theoretica Chimica Acta, 87(1-2), 1993, pp. 29-40
Authors:
SCHLEYER PV
GAUSS J
BUHL M
GREATREX R
FOX MA
Citation: Pv. Schleyer et al., EVEN MORE RELIABLE NMR CHEMICAL-SHIFT COMPUTATIONS BY THE GIAO-MP2 METHOD, Journal of the Chemical Society, Chemical Communications, (23), 1993, pp. 1766-1768
Authors:
KRAKA E
GAUSS J
CREMER D
Citation: E. Kraka et al., ACCURATE COUPLED-CLUSTER REACTION ENTHALPIES AND ACTIVATION-ENERGIES FOR X-2-]XH+H (X=F, OH, NH2, AND CH3)(H), The Journal of chemical physics, 99(7), 1993, pp. 5306-5315
Authors:
GAUSS J
Citation: J. Gauss, EFFECTS OF ELECTRON CORRELATION IN THE CALCULATION OF NUCLEAR-MAGNETIC-RESONANCE CHEMICAL-SHIFTS, The Journal of chemical physics, 99(5), 1993, pp. 3629-3643
Authors:
WATTS JD
GAUSS J
BARTLETT RJ
Citation: Jd. Watts et al., COUPLED-CLUSTER METHODS WITH NONITERATIVE TRIPLE EXCITATIONS FOR RESTRICTED OPEN-SHELL HARTREE-FOCK AND OTHER GENERAL SINGLE DETERMINANT REFERENCE FUNCTIONS - ENERGIES AND ANALYTICAL GRADIENTS, The Journal of chemical physics, 98(11), 1993, pp. 8718-8733