AAAAAA

   
Results: 1-20 |
Results: 20
NMR CHEMICAL SHIELDING SURFACE OF N-ACETYL-N'-METHYLALANINAMIDE - A DENSITY-FUNCTIONAL STUDY
Authors: SULZBACH HM VACEK G SCHREINER PR GLABRAITH JM SCHLEYER PV SCHAFFER HF
Citation: Hm. Sulzbach et al., NMR CHEMICAL SHIELDING SURFACE OF N-ACETYL-N'-METHYLALANINAMIDE - A DENSITY-FUNCTIONAL STUDY, Journal of computational chemistry, 18(1), 1997, pp. 126-138
THE IMPORTANCE OF CHARGE-TRANSFER BETWEEN THE RETINAL CHROMOPHORE ANDTHE PROTEIN ENVIRONMENT IN BACTERIORHODOPSIN - A THEORETICAL-ANALYSISON REDUCED AND OXIDIZED CHROMOPHORES
Authors: SAKAI K VACEK G LUTHI HP NAGASHIMA U
Citation: K. Sakai et al., THE IMPORTANCE OF CHARGE-TRANSFER BETWEEN THE RETINAL CHROMOPHORE ANDTHE PROTEIN ENVIRONMENT IN BACTERIORHODOPSIN - A THEORETICAL-ANALYSISON REDUCED AND OXIDIZED CHROMOPHORES, Photochemistry and photobiology, 66(4), 1997, pp. 532-540
TEACHING AB-INITIO QUANTUM-CHEMISTRY IN A NETWORKED ENVIRONMENT
Authors: FLUKIGER P VACEK G HILGER A LUTHI HP
Citation: P. Flukiger et al., TEACHING AB-INITIO QUANTUM-CHEMISTRY IN A NETWORKED ENVIRONMENT, Chimia, 51(3), 1997, pp. 100-106
MOLECULAR-STRUCTURES, VIBRATIONAL-SPECTRA AND ROTATIONAL BARRIERS OF C2H6, SI2H6, SIGEH6 AND GE2H6 - EXPERIMENT AND THEORY IN HARMONY
Authors: URBAN J SCHREINER PR VACEK G SCHLEYER PV HUANG JQ LESZCZYNSKI J
Citation: J. Urban et al., MOLECULAR-STRUCTURES, VIBRATIONAL-SPECTRA AND ROTATIONAL BARRIERS OF C2H6, SI2H6, SIGEH6 AND GE2H6 - EXPERIMENT AND THEORY IN HARMONY, Chemical physics letters, 264(3-4), 1997, pp. 441-448
AN ECLIPSED C(SP)3-CH3 BOND - AN AB-INITIO INVESTIGATION OF AN ATYPICAL ROTATION BARRIER
Authors: VACEK G KLOPPER W LUTHI HP
Citation: G. Vacek et al., AN ECLIPSED C(SP)3-CH3 BOND - AN AB-INITIO INVESTIGATION OF AN ATYPICAL ROTATION BARRIER, Molecular physics, 89(1), 1996, pp. 315-329
THE ANOMALOUS BEHAVIOR OF THE ZEEMAN ANTICROSSING SPECTRA OF (A)OVER-TILDE(1)A(U), ACETYLENE - THEORETICAL CONSIDERATIONS
Authors: VACEK G SHERRILL CD YAMAGUCHI Y SCHAEFER HF
Citation: G. Vacek et al., THE ANOMALOUS BEHAVIOR OF THE ZEEMAN ANTICROSSING SPECTRA OF (A)OVER-TILDE(1)A(U), ACETYLENE - THEORETICAL CONSIDERATIONS, The Journal of chemical physics, 104(5), 1996, pp. 1774-1778
THE (A)OVER-TILDE-(1)A(U) STATE AND THE T-2 POTENTIAL SURFACE OF ACETYLENE - IMPLICATIONS FOR TRIPLET PERTURBATIONS IN THE FLUORESCENCE-SPECTRA OF THE (A)OVER-TILDE STATE
Authors: SHERRILL CD VACEK G YAMAGUCHI Y SCHAEFER HF STANTON JF GAUSS J
Citation: Cd. Sherrill et al., THE (A)OVER-TILDE-(1)A(U) STATE AND THE T-2 POTENTIAL SURFACE OF ACETYLENE - IMPLICATIONS FOR TRIPLET PERTURBATIONS IN THE FLUORESCENCE-SPECTRA OF THE (A)OVER-TILDE STATE, The Journal of chemical physics, 104(21), 1996, pp. 8507-8515
1,3,5-TRISILABENZENE - HAS IT BEEN SYNTHESIZED
Authors: KING RA VACEK G SCHAEFER HF
Citation: Ra. King et al., 1,3,5-TRISILABENZENE - HAS IT BEEN SYNTHESIZED, Journal of molecular structure. Theochem, 358, 1995, pp. 1-14
AN AB-INITIO STUDY ON THE GROUND-STATE HBO-BOH SYSTEM
Authors: RICHARDS CA VACEK G DELEEUW BJ YAMAGUCHI Y SCHAEFER HF
Citation: Ca. Richards et al., AN AB-INITIO STUDY ON THE GROUND-STATE HBO-BOH SYSTEM, The Journal of chemical physics, 102(3), 1995, pp. 1280-1287
MOLECULAR GEOMETRIES OF DISILANE, SILYLGERMANE AND DIGERMANE - IS THERE A DISCREPANCY BETWEEN EXPERIMENT AND THEORY
Authors: LESZCZYNSKI J HUANG JQ SCHREINER PR VACEK G KAPP J SCHLEYER PV SCHAEFER HF
Citation: J. Leszczynski et al., MOLECULAR GEOMETRIES OF DISILANE, SILYLGERMANE AND DIGERMANE - IS THERE A DISCREPANCY BETWEEN EXPERIMENT AND THEORY, Chemical physics letters, 244(3-4), 1995, pp. 252-257
DEVIATIONS FROM IDEALIZED GEOMETRY - AN AB-INITIO INVESTIGATION OF (CH3)(2)AX(2) MOLECULES [A=SI, GE, X=F, CL]
Authors: VACEK G MASTRYUKOV VS SCHAEFER HF
Citation: G. Vacek et al., DEVIATIONS FROM IDEALIZED GEOMETRY - AN AB-INITIO INVESTIGATION OF (CH3)(2)AX(2) MOLECULES [A=SI, GE, X=F, CL], Journal of physical chemistry, 98(44), 1994, pp. 11337-11341
OXIRENE - TO BE OR NOT TO BE
Authors: VACEK G GALBRAITH JM YAMAGUCHI Y SCHAEFER HF NOBES RH SCOTT AP RADOM L
Citation: G. Vacek et al., OXIRENE - TO BE OR NOT TO BE, Journal of physical chemistry, 98(35), 1994, pp. 8660-8665
COMPARATIVE ENERGY DERIVATIVE ANALYSES OF THE HBO-BOH AND ALOH-HALO POTENTIAL-ENERGY HYPERSURFACES
Authors: YAMAGUCHI Y DELEEUW BJ VACEK G RICHARDS CA SCHAEFER HF
Citation: Y. Yamaguchi et al., COMPARATIVE ENERGY DERIVATIVE ANALYSES OF THE HBO-BOH AND ALOH-HALO POTENTIAL-ENERGY HYPERSURFACES, The Journal of chemical physics, 101(4), 1994, pp. 3006-3017
1ST AND 2ND ENERGY DERIVATIVE ANALYSES OF THE VINYLIDENE AND ACETYLENE TRIPLET-STATE POTENTIAL-ENERGY HYPERSURFACES
Authors: YAMAGUCHI Y VACEK G THOMAS JR DELEEUW BJ SCHAEFER HF
Citation: Y. Yamaguchi et al., 1ST AND 2ND ENERGY DERIVATIVE ANALYSES OF THE VINYLIDENE AND ACETYLENE TRIPLET-STATE POTENTIAL-ENERGY HYPERSURFACES, The Journal of chemical physics, 100(7), 1994, pp. 4969-4980
SUBSTITUTED OXIRENES (X(2)C(2)O, X=BH2, CH3, NH2, OH, F) - CAN THEY BE MADE
Authors: FOWLER JE GALBRAITH JM VACEK G SCHAEFER HF
Citation: Je. Fowler et al., SUBSTITUTED OXIRENES (X(2)C(2)O, X=BH2, CH3, NH2, OH, F) - CAN THEY BE MADE, Journal of the American Chemical Society, 116(20), 1994, pp. 9311-9319
LOW-LYING TRIPLET ELECTRONIC STATES OF ACETYLENE - CIS (3)B(2) AND (3)A(2), TRANS (3)B(U) AND (3)A(U)
Authors: YAMAGUCHI Y VACEK G SCHAEFER HF
Citation: Y. Yamaguchi et al., LOW-LYING TRIPLET ELECTRONIC STATES OF ACETYLENE - CIS (3)B(2) AND (3)A(2), TRANS (3)B(U) AND (3)A(U), Theoretica Chimica Acta, 86(1-2), 1993, pp. 97-113
THE VIBRATIONAL FREQUENCIES OF BORANE (BH3) - A COMPARISON OF HIGH-LEVEL THEORETICAL RESULTS
Authors: GALBRAITH JM VACEK G SCHAEFER HF
Citation: Jm. Galbraith et al., THE VIBRATIONAL FREQUENCIES OF BORANE (BH3) - A COMPARISON OF HIGH-LEVEL THEORETICAL RESULTS, Journal of molecular structure, 300, 1993, pp. 281-288
THE BALANCE BETWEEN THEORETICAL METHOD AND BASIS SET QUALITY - A SYSTEMATIC STUDY OF EQUILIBRIUM GEOMETRIES, DIPOLE-MOMENTS, HARMONIC VIBRATIONAL FREQUENCIES, AND INFRARED INTENSITIES
Authors: THOMAS JR DELEEUW BJ VACEK G CRAWFORD TD YAMAGUCHI Y SCHAEFER HF
Citation: Jr. Thomas et al., THE BALANCE BETWEEN THEORETICAL METHOD AND BASIS SET QUALITY - A SYSTEMATIC STUDY OF EQUILIBRIUM GEOMETRIES, DIPOLE-MOMENTS, HARMONIC VIBRATIONAL FREQUENCIES, AND INFRARED INTENSITIES, The Journal of chemical physics, 99(1), 1993, pp. 403-416
THE (X)OVER-TILDE ALOH-(X)OVER-TILDE HALO ISOMERIZATION POTENTIAL-ENERGY HYPERSURFACE
Authors: VACEK G DELEEUW BJ SCHAEFER HF
Citation: G. Vacek et al., THE (X)OVER-TILDE ALOH-(X)OVER-TILDE HALO ISOMERIZATION POTENTIAL-ENERGY HYPERSURFACE, The Journal of chemical physics, 98(11), 1993, pp. 8704-8709
CIF2 - STRUCTURE AND INFRARED-SPECTRA OF A WEAKLY BOUND TRIATOMIC MOLECULE
Authors: GALBRAITH JM VACEK G SCHAEFER HF
Citation: Jm. Galbraith et al., CIF2 - STRUCTURE AND INFRARED-SPECTRA OF A WEAKLY BOUND TRIATOMIC MOLECULE, The Journal of chemical physics, 98(10), 1993, pp. 8051-8056
Risultati: 1-20 |