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Results: 26-50/219
ELECTRON-AFFINITIES OF THE BROMINE FLUORIDES, BRFN (N = 1-7)
Authors: PAK C XIE Y VANHUIS TJ SCHAEFER HF
Citation: C. Pak et al., ELECTRON-AFFINITIES OF THE BROMINE FLUORIDES, BRFN (N = 1-7), Journal of the American Chemical Society, 120(43), 1998, pp. 11115-11121
REARRANGEMENTS ON THE C6H6 POTENTIAL-ENERGY SURFACE AND THE TOPOMERIZATION OF BENZENE
Authors: BETTINGER HF SCHREINER PR SCHAEFER HF SCHLEYER PV
Citation: Hf. Bettinger et al., REARRANGEMENTS ON THE C6H6 POTENTIAL-ENERGY SURFACE AND THE TOPOMERIZATION OF BENZENE, Journal of the American Chemical Society, 120(23), 1998, pp. 5741-5750
THE NATURE OF THE GALLIUM-GALLIUM TRIPLE BOND
Authors: XIE JM GREV RS GU JD SCHAEFER HF SCHLEYER PV SU JR LI XW ROBINSON GH
Citation: Jm. Xie et al., THE NATURE OF THE GALLIUM-GALLIUM TRIPLE BOND, Journal of the American Chemical Society, 120(15), 1998, pp. 3773-3780
THEORETICAL-STUDIES OF THE POTENTIAL-ENERGY SURFACES AND COMPOSITIONSOF THE D-ALDOHEXOSES AND D-KETOHEXOSES
Authors: MA BY SCHAEFER HF ALLINGER NL
Citation: By. Ma et al., THEORETICAL-STUDIES OF THE POTENTIAL-ENERGY SURFACES AND COMPOSITIONSOF THE D-ALDOHEXOSES AND D-KETOHEXOSES, Journal of the American Chemical Society, 120(14), 1998, pp. 3411-3422
THE (X)OVER-TILDE(1)A(1), (A)OVER-TILDE(3)B(1), (A)OVER-TILDE(1)B(1),AND (B)OVER-TILDE(1)A(1) ELECTRONIC STATES OF SIH2
Authors: YAMAGUCHI Y VANHUIS TJ SHERRILL CD SCHAEFER HF
Citation: Y. Yamaguchi et al., THE (X)OVER-TILDE(1)A(1), (A)OVER-TILDE(3)B(1), (A)OVER-TILDE(1)B(1),AND (B)OVER-TILDE(1)A(1) ELECTRONIC STATES OF SIH2, Theoretical chemistry accounts, 97(1-4), 1997, pp. 341-349
COUPLED-CLUSTER VIBRATIONAL FREQUENCIES FOR OPEN, RING AND SUPEROXIDESULFUR-DIOXIDE
Authors: KELLOGG CB SCHAEFER HF
Citation: Cb. Kellogg et Hf. Schaefer, COUPLED-CLUSTER VIBRATIONAL FREQUENCIES FOR OPEN, RING AND SUPEROXIDESULFUR-DIOXIDE, Theoretical chemistry accounts, 96(1), 1997, pp. 7-10
MOLECULAR-GEOMETRY AND VIBRATIONAL FREQUENCY PREDICTIONS FROM THE CISD[TQ] WAVE-FUNCTION - THE WATER MOLECULE
Authors: KING RA SHERRILL CD SCHAEFER HF
Citation: Ra. King et al., MOLECULAR-GEOMETRY AND VIBRATIONAL FREQUENCY PREDICTIONS FROM THE CISD[TQ] WAVE-FUNCTION - THE WATER MOLECULE, SPECT ACT A, 53(8), 1997, pp. 1163-1168
(X)OVER-TILDE(1)A(1), (A)OVER-TILDE(3)B(1), (A)OVER-TILDE(1)B(1), AND(B)OVER-TILDE(1)A(1) ELECTRONIC STATES OF PH2+
Authors: VANHUIS TJ YAMAGUCHI Y SHERRILL CD SCHAEFER HF
Citation: Tj. Vanhuis et al., (X)OVER-TILDE(1)A(1), (A)OVER-TILDE(3)B(1), (A)OVER-TILDE(1)B(1), AND(B)OVER-TILDE(1)A(1) ELECTRONIC STATES OF PH2+, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(37), 1997, pp. 6955-6963
STRUCTURE, SPECTRA, AND REACTION ENERGIES OF THE ALUMINUM-PHOSPHORUS RINGS (HAL-PH)(2) AND (H2AL-PH2)(2) AND THE (HAL-PH)(4) CLUSTER
Authors: DAVY RD SCHAEFER HF
Citation: Rd. Davy et Hf. Schaefer, STRUCTURE, SPECTRA, AND REACTION ENERGIES OF THE ALUMINUM-PHOSPHORUS RINGS (HAL-PH)(2) AND (H2AL-PH2)(2) AND THE (HAL-PH)(4) CLUSTER, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(31), 1997, pp. 5707-5711
PROTONATED HIGH-ENERGY DENSITY MATERIALS - N-4 TETRAHEDRON AND N-8 OCTAHEDRON
Authors: LEININGER ML VANHUIS TJ SCHAEFER HF
Citation: Ml. Leininger et al., PROTONATED HIGH-ENERGY DENSITY MATERIALS - N-4 TETRAHEDRON AND N-8 OCTAHEDRON, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(24), 1997, pp. 4460-4464
ALUMINUM-PHOSPHORUS COMPOUNDS WITH LOW COORDINATION NUMBERS - STRUCTURES, ENERGIES, AND VIBRATIONAL FREQUENCIES OF THE ALPH2, ALPH3, AND ALPH4 ISOMERS AND THE H3AL-PH3 ADDUCT
Authors: DAVY RD SCHAEFER HF
Citation: Rd. Davy et Hf. Schaefer, ALUMINUM-PHOSPHORUS COMPOUNDS WITH LOW COORDINATION NUMBERS - STRUCTURES, ENERGIES, AND VIBRATIONAL FREQUENCIES OF THE ALPH2, ALPH3, AND ALPH4 ISOMERS AND THE H3AL-PH3 ADDUCT, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(17), 1997, pp. 3135-3142
NEW ISOMERS OF N-8 WITHOUT DOUBLE-BONDS
Authors: TIAN AM DING FJ ZHANG LF XIE YM SCHAEFER HF
Citation: Am. Tian et al., NEW ISOMERS OF N-8 WITHOUT DOUBLE-BONDS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(10), 1997, pp. 1946-1950
THE STRANGE CASE OF THE ETHANE RADICAL-CATION
Authors: SULZBACH HM GRAHAM D STEPHENS JC SCHAEFER HF
Citation: Hm. Sulzbach et al., THE STRANGE CASE OF THE ETHANE RADICAL-CATION, Acta chemica Scandinavica, 51(5), 1997, pp. 547-555
AN AB-INITIO STUDY ON THE 4 ELECTRONICALLY LOWEST-LYING STATES OF CH2USING THE STATE-AVERAGED COMPLETE ACTIVE SPACE 2ND-ORDER CONFIGURATION-INTERACTION METHOD
Authors: YAMAGUCHI Y SCHAEFER HF
Citation: Y. Yamaguchi et Hf. Schaefer, AN AB-INITIO STUDY ON THE 4 ELECTRONICALLY LOWEST-LYING STATES OF CH2USING THE STATE-AVERAGED COMPLETE ACTIVE SPACE 2ND-ORDER CONFIGURATION-INTERACTION METHOD, Chemical physics, 225(1-3), 1997, pp. 23-31
FULL CONFIGURATION-INTERACTION BENCHMARKS FOR THE (X)OVER-TILDE(3)B(1), (A)OVER-TILDE(1)A(1), (B)OVER-TILDE(1)B(1) AND (C)OVER-TILDE(1)A(1)STATES OF METHYLENE
Authors: SHERRILL CD VANHUIS TJ YAMAGUCHI Y SCHAEFER HF
Citation: Cd. Sherrill et al., FULL CONFIGURATION-INTERACTION BENCHMARKS FOR THE (X)OVER-TILDE(3)B(1), (A)OVER-TILDE(1)A(1), (B)OVER-TILDE(1)B(1) AND (C)OVER-TILDE(1)A(1)STATES OF METHYLENE, Journal of molecular structure. Theochem, 400, 1997, pp. 139-156
THE RLD-ASSOCIATION-OF-THEORETICALLY-ORIENTED-CHEMISTS (WATOC) - 1996-1999
Authors: SCHAEFER HF
Citation: Hf. Schaefer, THE RLD-ASSOCIATION-OF-THEORETICALLY-ORIENTED-CHEMISTS (WATOC) - 1996-1999, Journal of molecular structure. Theochem, 398, 1997, pp. 13-14
THE REACHABLE DREAM - SOME STEPS TOWARD THE REALIZATION OF MOLECULAR QUANTUM-MECHANICS BY COMPUTER
Authors: SCHAEFER HF
Citation: Hf. Schaefer, THE REACHABLE DREAM - SOME STEPS TOWARD THE REALIZATION OF MOLECULAR QUANTUM-MECHANICS BY COMPUTER, Journal of molecular structure. Theochem, 398, 1997, pp. 199-209
RING-OPENING OF SUBSTITUTED CYCLOPROPYLIDENES TO CYCLIC ALLENES
Authors: BETTINGER HF SCHLEYER PV SCHREINER P SCHAEFER HF
Citation: Hf. Bettinger et al., RING-OPENING OF SUBSTITUTED CYCLOPROPYLIDENES TO CYCLIC ALLENES, Journal of organic chemistry, 62(26), 1997, pp. 9267-9275
WHY THE CLASSICAL AND NONCLASSICAL NORBORNYL CATIONS DO NOT RESEMBLE THE 2-ENDO-NORBORNYL AND 2-EXO-NORBORNYL SOLVOLYSIS TRANSITION-STATES
Authors: SCHREINER PR SCHLEYER PVR SCHAEFER HF
Citation: Pr. Schreiner et al., WHY THE CLASSICAL AND NONCLASSICAL NORBORNYL CATIONS DO NOT RESEMBLE THE 2-ENDO-NORBORNYL AND 2-EXO-NORBORNYL SOLVOLYSIS TRANSITION-STATES, Journal of organic chemistry, 62(13), 1997, pp. 4216-4228
THE (C)OVER-TILDE(2)A(2) EXCITED-STATE OF NO2 - EVIDENCE FOR A C-S EQUILIBRIUM STRUCTURE AND A FAILURE OF SOME SPIN-RESTRICTED REFERENCE WAVE-FUNCTIONS
Authors: CRAWFORD TD STANTON JF SZALAY PG SCHAEFER HF
Citation: Td. Crawford et al., THE (C)OVER-TILDE(2)A(2) EXCITED-STATE OF NO2 - EVIDENCE FOR A C-S EQUILIBRIUM STRUCTURE AND A FAILURE OF SOME SPIN-RESTRICTED REFERENCE WAVE-FUNCTIONS, The Journal of chemical physics, 107(7), 1997, pp. 2525-2528
PREDICTING ELECTRON-AFFINITIES WITH DENSITY-FUNCTIONAL THEORY - SOME POSITIVE RESULTS FOR NEGATIVE-IONS
Authors: TSCHUMPER GS SCHAEFER HF
Citation: Gs. Tschumper et Hf. Schaefer, PREDICTING ELECTRON-AFFINITIES WITH DENSITY-FUNCTIONAL THEORY - SOME POSITIVE RESULTS FOR NEGATIVE-IONS, The Journal of chemical physics, 107(7), 1997, pp. 2529-2541
TOWARD RESOLUTION OF THE SILICON DICARBIDE (SIC2) SAGA - AB-INITIO EXCURSIONS IN THE WEB OF POLYTOPISM
Authors: NIELSEN IMB ALLEN WD CSASZAR AG SCHAEFER HF
Citation: Imb. Nielsen et al., TOWARD RESOLUTION OF THE SILICON DICARBIDE (SIC2) SAGA - AB-INITIO EXCURSIONS IN THE WEB OF POLYTOPISM, The Journal of chemical physics, 107(4), 1997, pp. 1195-1211
COMPARISON BETWEEN MOLECULAR-GEOMETRY AND HARMONIC VIBRATIONAL FREQUENCY PREDICTIONS FROM CISD[TQ] AND CISDTQ WAVE-FUNCTIONS FOR HYDROGEN-SULFIDE
Authors: HOFFMAN BC SHERRILL CD SCHAEFER HF
Citation: Bc. Hoffman et al., COMPARISON BETWEEN MOLECULAR-GEOMETRY AND HARMONIC VIBRATIONAL FREQUENCY PREDICTIONS FROM CISD[TQ] AND CISDTQ WAVE-FUNCTIONS FOR HYDROGEN-SULFIDE, The Journal of chemical physics, 107(24), 1997, pp. 10616-10619
HARTREE-FOCK ORBITAL INSTABILITY ENVELOPES IN HIGHLY CORRELATED SINGLE-REFERENCE WAVE-FUNCTIONS
Authors: CRAWFORD TD STANTON JF ALLEN WD SCHAEFER HF
Citation: Td. Crawford et al., HARTREE-FOCK ORBITAL INSTABILITY ENVELOPES IN HIGHLY CORRELATED SINGLE-REFERENCE WAVE-FUNCTIONS, The Journal of chemical physics, 107(24), 1997, pp. 10626-10632
SPIN-RESTRICTED BRUECKNER ORBITALS FOR COUPLED-CLUSTER WAVE-FUNCTIONS
Authors: CRAWFORD TD LEE TJ HANDY NC SCHAEFER HF
Citation: Td. Crawford et al., SPIN-RESTRICTED BRUECKNER ORBITALS FOR COUPLED-CLUSTER WAVE-FUNCTIONS, The Journal of chemical physics, 107(23), 1997, pp. 9980-9984
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