Catalogo Articoli (Spogli Riviste)

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La ricerca find articoli where soggetti phrase all words 'HARMONIC VIBRATIONAL FREQUENCIES' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 68 riferimenti
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    1. Woodcock, HL; Wesolowski, SS; Yamaguchi, Y; Schaefer, HF
      A systematic study of the (X)over-tilde B-2(1), (A)over-bar (2)A(1), and (B)over-bar B-2(2) states of the neutral radical PH2

      JOURNAL OF PHYSICAL CHEMISTRY A
    2. Tyrrell, J; Kar, T; Bartolotti, LJ
      A study of the mechanism of the reaction between ozone and the chlorine atom using density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    3. Sinnokrot, MO; Sherrill, CD
      Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules

      JOURNAL OF CHEMICAL PHYSICS
    4. Pak, C; Wesolowski, SS; Rienstra-Kiracofe, JC; Yamaguchi, Y; Schaefer, HF
      What is the true electronic ground state of the disilaethynyl radical (SiSiH): B-2(1) or (2)A(1)?

      JOURNAL OF CHEMICAL PHYSICS
    5. Cohen, RD; Sherrill, CD
      The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules

      JOURNAL OF CHEMICAL PHYSICS
    6. Brown, ST; Yamaguchi, Y; Schaefer, HF
      (X)over-tilde (3)Sigma(-) and (A)over-tilde (3)Pi electronic states of ketenylidene (CCO): Analysis of the Renner effect in the upper state

      JOURNAL OF PHYSICAL CHEMISTRY A
    7. Crawford, TD; Schaefer, HF
      An introduction to coupled cluster theory for computational chemists

      REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 14
    8. Pichierri, F
      Phosphorous disulfide and its ions in the electronic ground state: a gas phase theoretical study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    9. Yamaguchi, Y; Petraco, NDK; Brown, ST; Schaefer, HF
      The 1-silaketenyl radical (HSiCO): Ground and first excited electronic states

      JOURNAL OF CHEMICAL PHYSICS
    10. Archibong, EF; Gregorius, RM; Alexander, SA
      Structures and electron detachment energies of AlP2- and Al2P2-

      CHEMICAL PHYSICS LETTERS
    11. Hieringer, W; Eppinger, J; Anwander, R; Herrmann, WA
      C-2-symmetric ansa-lanthanidocene complexes. Theoretical evidence for a symmetric Ln center dot center dot center dot(Si--H) beta-diagostic interaction

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    12. Moliner, V; Williams, IH
      Influence of compression upon kinetic isotope effects for S(N)2 methyl transfer: A computational reappraisal

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    13. Rauhut, G; ElAzhary, A; Eckert, F; Schumann, U; Werner, HJ
      Impact of local approximations on MP2 vibrational frequencies

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    14. Palafox, MA
      Scaling factors for the prediction of the frequencies of the ring modes inbenzene derivatives

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. Arulmozhiraja, S; Fujii, T; Tokiwa, H
      InOH: A quantum chemical study

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Sherrill, CD; Schaefer, HF
      The configuration interaction method: Advances in highly correlated approaches

      ADVANCES IN QUANTUM CHEMISTRY, VOL 34
    17. Govender, MG; Ford, TA
      The infrared spectra of some complexes of methane: an ab initio study

      JOURNAL OF MOLECULAR STRUCTURE
    18. Halls, MD; Schlegel, HB
      Comparison study of the prediction of Raman intensities using electronic structure methods

      JOURNAL OF CHEMICAL PHYSICS
    19. Brown, ST; Yamaguchi, Y; Schaefer, HF
      The disilaketenyl radical (HSiSiO) in its ground and first excited electronic states

      JOURNAL OF CHEMICAL PHYSICS
    20. Kucharski, SA; Bartlett, RJ
      Connected quadruples for the frequencies of O-3

      JOURNAL OF CHEMICAL PHYSICS
    21. STEPHENS JC; YAMAGUCHI Y; SHERRILL CD; SCHAEFER HF
      (X)OVER-TILDE(3)B(1), (A)OVER-TILDE(1)A(1), (B)OVER-TILDE(1)B(1), AND(C)OVER-TILDE(1)SIGMA(+)(G) ELECTRONIC STATES OF NH2+

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    22. GLUKHOVTSEV MN; BACH RD; NAGEL CJ
      A HIGH-LEVEL COMPUTATIONAL STUDY ON THE THERMOCHEMISTRY AND THERMAL-DECOMPOSITION OF SULFUR MUSTARD (2,2'-DICHLOROETHYL SULFIDE) - A CHEMICAL WARFARE AGENT

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    23. HIRATA S; IWATA S
      ANALYTICAL 2ND-DERIVATIVES IN AB-INITIO HARTREE-FOCK CRYSTAL ORBITAL THEORY OF POLYMERS

      Journal of molecular structure. Theochem
    24. VALEEV EF; BOTEE HM; SCHAEFER HF
      IS F-3(- A HIGH-LEVEL AB-INITIO COMPARISON OF F-3(+) AND CL-3(+)() VIABLE )

      The Journal of chemical physics
    25. ALEXANDROV V; SMITH DMA; ROSTKOWSKA H; NOWAK MJ; ADAMOWICZ L; MCCARTHY W
      THEORETICAL-STUDY OF THE O-H STRETCHING BAND IN 3-HYDROXY-2-METHYL-4-PYRONE

      The Journal of chemical physics
    26. LEININGER ML; SHERRILL CD; ALLEN WD; SCHAEFER HF
      BENCHMARK CONFIGURATION-INTERACTION SPECTROSCOPIC CONSTANTS FOR X(1)SIGMA(-2 AND X(1)SIGMA(+) CN+()(G) C)

      The Journal of chemical physics
    27. Halls, MD; Schlegel, HB
      Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities

      JOURNAL OF CHEMICAL PHYSICS
    28. CRAWFORD TD; STANTON JF
      INVESTIGATION OF AN ASYMMETRIC TRIPLE-EXCITATION CORRECTION FOR COUPLED-CLUSTER ENERGIES

      International journal of quantum chemistry
    29. VANHUIS TJ; LEININGER ML; SHERRILL CD; SCHAEFER HF
      FULL CONFIGURATION-INTERACTION ENERGIES, GEOMETRIES, AND QUARTIC FORCE-FIELDS OF THE NITRENIUM ION

      Collection of Czechoslovak Chemical Communications
    30. GELLENE GI
      CO2- A DIFFICULT MOLECULE FOR ELECTRON CORRELATION( )

      Chemical physics letters
    31. VANHUIS TJ; YAMAGUCHI Y; SHERRILL CD; SCHAEFER HF
      (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
    32. LEININGER ML; VANHUIS TJ; SCHAEFER HF
      PROTONATED HIGH-ENERGY DENSITY MATERIALS - N-4 TETRAHEDRON AND N-8 OCTAHEDRON

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    33. SHERRILL CD; VANHUIS TJ; YAMAGUCHI Y; SCHAEFER HF
      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
    34. BRUNA PJ; HACHEY MRJ; GREIN F
      BENCHMARK AB-INITIO CALCULATIONS OF FORMALDEHYDE, H2CO

      Journal of molecular structure. Theochem
    35. SCHAEFER HF
      THE REACHABLE DREAM - SOME STEPS TOWARD THE REALIZATION OF MOLECULAR QUANTUM-MECHANICS BY COMPUTER

      Journal of molecular structure. Theochem
    36. NOOIJEN M; BARTLETT RJ
      SIMILARITY TRANSFORMED EQUATION-OF-MOTION COUPLED-CLUSTER THEORY - DETAILS, EXAMPLES, AND COMPARISONS

      The Journal of chemical physics
    37. BAECK KK; WATTS JD; BARTLETT RJ
      ANALYTIC ENERGY GRADIENTS WITH FROZEN MOLECULAR-ORBITALS IN COUPLED-CLUSTER AND MANY-BODY PERTURBATION-THEORY METHODS - SYSTEMATIC STUDY OFTHE MAGNITUDE AND TRENDS OF THE EFFECTS OF FROZEN MOLECULAR-ORBITALS

      The Journal of chemical physics
    38. WESOLOWSKI SS; FERMANN JT; CRAWFORD TD; SCHAEFER HF
      THE WEAKLY-BOUND DINITROGEN TETROXIDE MOLECULE - HIGH-LEVEL SINGLE REFERENCE WAVE-FUNCTIONS ARE GOOD ENOUGH

      The Journal of chemical physics
    39. ALLINGER NL; FERMANN JT; ALLEN WD; SCHAEFER HF
      THE TORSIONAL CONFORMATIONS OF BUTANE - DEFINITIVE ENERGETICS FROM AB-INITIO METHODS

      The Journal of chemical physics
    40. VANHUIS TJ; SCHAEFER HF
      THE CLO4 RADICAL - EXPERIMENT VERSUS THEORY

      The Journal of chemical physics
    41. MAROULIS G; POUCHAN C
      ACCURATE ELECTRIC MULTIPOLE MOMENTS FOR HCN AND HCP FROM CCSD(T) CALCULATIONS WITH LARGE GAUSSIAN-BASIS SETS

      Theoretica Chimica Acta
    42. GELLENE GI
      AB-INITIO INVESTIGATION OF THE GROUND POTENTIAL-ENERGY SURFACE OF THECO2-CENTER-DOT-AR ION()

      Journal of physical chemistry
    43. YAMAGUCHI Y; SHERRILL CD; SCHAEFER HF
      THE (X)OVER-TILDE B-3(1), (A)OVER-TILDE (1)A(1), (B)OVER-TILDE B-1(1), AND (C)OVER-TILDE (1)A(1) ELECTRONIC STATES OF CH2

      Journal of physical chemistry
    44. YAMAGUCHI Y; XIE YM; KIM SJ; SCHAEFER HF
      THE SIOH-HSIO SYSTEM - A HIGH-LEVEL QUANTUM-MECHANICAL STUDY

      The Journal of chemical physics
    45. VACEK G; SHERRILL CD; YAMAGUCHI Y; SCHAEFER HF
      THE ANOMALOUS BEHAVIOR OF THE ZEEMAN ANTICROSSING SPECTRA OF (A)OVER-TILDE(1)A(U), ACETYLENE - THEORETICAL CONSIDERATIONS

      The Journal of chemical physics
    46. YAMAGUCHI Y; SCHAEFER HF
      THE GEOH-HGEO SYSTEM - ARE THE 3D ELECTRONS CORE OR VALENCE

      The Journal of chemical physics
    47. RICHARDS CA; YAMAGUCHI Y; KIM SJ; SCHAEFER HF
      THE GAOH-HGAO POTENTIAL-ENERGY HYPERSURFACE AND THE NECESSITY OF CORRELATING THE 3D ELECTRONS

      The Journal of chemical physics
    48. CRAWFORD TD; SCHAEFER HF
      A COMPARISON OF 2 APPROACHES TO PERTURBATION TRIPLE EXCITATION CORRECTIONS TO THE COUPLED-CLUSTER SINGLES AND DOUBLES METHOD FOR HIGH-SPIN OPEN-SHELL SYSTEMS

      The Journal of chemical physics
    49. SHERRILL CD; BRANDOW CG; ALLEN WD; SCHAEFER HF
      CYCLOPROPYNE AND SILACYCLOPROPYNE - A WORLD OF DIFFERENCE

      Journal of the American Chemical Society
    50. SHERRILL CD; SCHAEFER HF
      1-SILAVINYLIDENE - THE FIRST UNSATURATED SILYLENE

      Journal of physical chemistry
    51. SUHAI S
      DENSITY-FUNCTIONAL STUDIES OF THE HYDROGEN-BONDED NETWORK IN AN INFINITE WATER POLYMER

      Journal of physical chemistry
    52. GAUSS J; STANTON JF
      COUPLED-CLUSTER CALCULATIONS OF NUCLEAR-MAGNETIC-RESONANCE CHEMICAL-SHIFTS

      The Journal of chemical physics
    53. YAMAGUCHI Y; RICHARDS CA; SCHAEFER HF
      THE GEOH-HGEO+ SYSTEM - A DETAILED QUANTUM-MECHANICAL STUDY()

      The Journal of chemical physics
    54. ALCAMI M; COOPER IL; MO O; YANEZ M
      POTENTIAL-ENERGY SURFACES OF C-2V AND D-3H OZONE COMPLEXES WITH LI+

      The Journal of chemical physics
    55. RICHARDS CA; VACEK G; DELEEUW BJ; YAMAGUCHI Y; SCHAEFER HF
      AN AB-INITIO STUDY ON THE GROUND-STATE HBO-BOH SYSTEM

      The Journal of chemical physics
    56. THOMAS JR; DELEEUW BJ; OLEARY P; SCHAEFER HF; DUKE BJ; OLEARY B
      THE ETHYLENEDIONE ANION - ELUCIDATION OF THE INTRICATE POTENTIAL-ENERGY HYPERSURFACE

      The Journal of chemical physics
    57. YAMAGUCHI Y; SCHAEFER HF
      THE SIOH-HSIO+ SYSTEM - A HIGH-LEVEL AB-INITIO QUANTUM-MECHANICAL STUDY()

      The Journal of chemical physics
    58. RICHARDS CA; KIM SJ; YAMAGUCHI Y; SCHAEFER HF
      DIMETHYLCARBENE - A SINGLET GROUND-STATE

      Journal of the American Chemical Society
    59. VACEK G; GALBRAITH JM; YAMAGUCHI Y; SCHAEFER HF; NOBES RH; SCOTT AP; RADOM L
      OXIRENE - TO BE OR NOT TO BE

      Journal of physical chemistry
    60. KOBAYASHI R; KOCH H; JORGENSEN P
      STATIC POLARIZABILITIES AND DIPOLE-MOMENT DERIVATIVES FOR THE CLOSED-SHELL COUPLED-CLUSTER SINGLES AND DOUBLES WAVE-FUNCTION

      The Journal of chemical physics
    61. SUHAI S
      COOPERATIVE EFFECTS IN HYDROGEN-BONDING - 4TH-ORDER MANY-BODY PERTURBATION-THEORY STUDIES OF WATER OLIGOMERS AND OF AN INFINITE WATER CHAINAS A MODEL FOR ICE

      The Journal of chemical physics
    62. KOBAYASHI R; AMOS RD; HANDY NC
      LARGE BASIS-SET CALCULATIONS USING BRUECKNER THEORY

      The Journal of chemical physics
    63. SHERRILL CD; SCHAEFER HF
      THE (A)OVER-TILDE (1)A''STATE OF ISOCYANOGEN (CNCN)

      The Journal of chemical physics
    64. SCOTT AP; NOBES RH; SCHAEFER HF; RADOM L
      THE WOLFF REARRANGEMENT - THE RELEVANT PORTION OF THE OXIRENE-KETENE POTENTIAL-ENERGY HYPERSURFACE

      Journal of the American Chemical Society
    65. YAMAGUCHI Y; VACEK G; SCHAEFER HF
      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
    66. GAUSS J
      EFFECTS OF ELECTRON CORRELATION IN THE CALCULATION OF NUCLEAR-MAGNETIC-RESONANCE CHEMICAL-SHIFTS

      The Journal of chemical physics
    67. GWALTNEY SR; BARTLETT RJ
      THE RELATION BETWEEN INTENSITY AND DIPOLE-MOMENT FOR BENDING MODES INLINEAR-MOLECULES - COMMENT

      The Journal of chemical physics
    68. KOCH W; FRENKING G; STEFFEN G; REINEN D; JANSEN M; ASSENMACHER W
      THE LOW-LYING ELECTRONIC STATES OF O3-

      The Journal of chemical physics


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 07/06/20 alle ore 06:17:08