A computational examination of the anomeric effect in 1,3-diazanesBLAIR, J. R; STEVENS, J.Heterocycles (Sendai). 1994, Vol 37, Num 3, pp 1473-1487, issn 0385-5414Article

A full-CI investivation into the BSSE problemMAYER, I; VIBOK, A; VALIRON, P et al.Chemical physics letters. 1994, Vol 224, Num 1-2, pp 166-174, issn 0009-2614Article

A numerical evaluation of the counterpoise method on hydrogen bond complexes using near complete basis setsNOVOA, J. J; PLANAS, M; M-HWAN WHANGBOYUNG et al.Chemical physics letters. 1994, Vol 225, Num 1-3, pp 240-246, issn 0009-2614Article

A theoretical study of the geometrical structure and energy inversion barriers of the cyanopnictogens N≡C-XY₂ (X = N or P; Y = H, F, Cl or Br)GLEZAKOU, V. A; KAPELLOS, S. T; MAVRIDIS, A et al.Journal of molecular structure. Theochem. 1994, Vol 305, pp 225-239, issn 0166-1280Article

Ab initio and molecular mechanics calculations on the inversion of C_s to C₂ conformations of 1,3-cycloheptadieneNEVINS, N; STEWART, E. L; ALLINGER, N. L et al.Journal of physical chemistry (1952). 1994, Vol 98, Num 8, pp 2056-2061, issn 0022-3654Article

Ab initio calculations on the stabilization energy and vibrational frequencies of the C₆H₆...SF₆ dimerRITZE, H.-H; RADLOFF, W.Chemical physics letters. 1994, Vol 221, Num 3-4, pp 241-248, issn 0009-2614Article

Ab initio characterization of ClNO₂, cis-ClONO, and trans-ClONOLEE, T. J.Journal of physical chemistry (1952). 1994, Vol 98, Num 1, pp 111-115, issn 0022-3654Article

Ab initio study of the electronic spectrum of the SF₂ radicalCAI, Z.-L; BAI, J.-L.Chemical physics letters. 1994, Vol 220, Num 1-2, pp 109-116, issn 0009-2614Article

An ab initio study of the structures, barriers for internal rotation, vibrational frequencies, and thermodynamic functions of 1,1,2-trifluoroethane and 1,1,2,2-tetrafluoroethaneYONGHUA CHEN; PADDISON, S. J; TSCHUIKOW-ROUX, E et al.Journal of physical chemistry (1952). 1994, Vol 98, Num 4, pp 1100-1108, issn 0022-3654Article

An initio studies of the conformations of methylamine and ethylenediamine : interaction forces affecting the structural stabilitySANG JOO LEE; BYUNG JIN MHIN; SEUNG JOO CHO et al.Journal of physical chemistry (1952). 1994, Vol 98, Num 4, pp 1129-1134, issn 0022-3654Article

An initio study of the inversion barrier in NF₃⁺WETZEL, T. L; SHORROSH, R; BORKMAN, R. F et al.International journal of quantum chemistry. 1994, Vol 50, Num 2, pp 151-160, issn 0020-7608Article

Brigded versus classical structures in boron-substituted phosphinidenes. A theoretical study of singlet and triplet low energy speciesSEVIN, A; GHERBI, A; CHAQUIN, P et al.Chemical physics letters. 1994, Vol 223, Num 3, pp 227-232, issn 0009-2614Article

Calculation of the energies of π^* negative ion resonance states by the use of Koopmans' theoremSTALEY, S. W; STRNAD, J. T.Journal of physical chemistry (1952). 1994, Vol 98, Num 1, pp 116-121, issn 0022-3654Article

Complete active space coupled-cluster method. Extension of single-reference coupled-cluster method using the CASSCF wavefunctionSTOLARCZYK, L. Z.Chemical physics letters. 1994, Vol 217, Num 1-2, pp 1-6, issn 0009-2614Article

Concerning the heats of formation of the [C, H₃, N]^+. radical cationsMINH THO NGUYEN; RADEMAKERS, J; MARTIN, J. M. L et al.Chemical physics letters. 1994, Vol 221, Num 1-2, pp 149-155, issn 0009-2614Article

Coupled perturbed Hartree-Fock equations. An alternative derivation and generalization to non-orthogonal orbitalsPAIZS, B; MAYER, I.Chemical physics letters. 1994, Vol 220, Num 1-2, pp 97-101, issn 0009-2614Article

Excited states of the CN⁺ ion : an ab initio studyHIRST, D. M.Molecular physics (Print). 1994, Vol 82, Num 2, pp 359-368, issn 0026-8976Article

Full configuration interaction calculations on Be₂EVANGELISTI, S; BENDAZZOLI, G. L; GAGLIARDI, L et al.Chemical physics. 1994, Vol 185, Num 1, pp 47-56, issn 0301-0104Article

Ground state free base porphin : C_2v or D_2h symmetry ? A theoretical contributionMERCHAN, M; ORTI, E; ROOS, B. O et al.Chemical physics letters. 1994, Vol 221, Num 1-2, pp 136-144, issn 0009-2614Article

High-precision atomic computations from finite element techniques : second-order correlation energies for Be, Ca, Sr, Cd, Ba, Yb and HgFLORES, J. R; REDONDO, P.Journal of computational chemistry. 1994, Vol 15, Num 7, pp 782-790, issn 0192-8651Article

Higher level theoretical binding energies of methyldiazonium ion. Is and experimental reinvestigation warranted ?HORAN, C. J; GLASER, R.Journal of physical chemistry (1952). 1994, Vol 98, Num 15, pp 3989-3992, issn 0022-3654Article

MP2/6-31G^* structural study of tropone and tropolone moleculesSANNA, N; RAMONDO, F; BENCIVENNI, L et al.Journal of molecular structure. 1994, Vol 318, pp 217-235, issn 0022-2860Article

On the calculation of expectation values and transition matrix elements by coupled cluster methodDURGA PRASAD.Theoretica chimica acta. 1994, Vol 88, Num 5, pp 383-388, issn 0040-5744Article

On the use of small d-spaces in SCF and CI calculations on transition metalsWAHLGREN, U; SIEGBAHN, P. E. M.Theoretica chimica acta. 1994, Vol 87, Num 4-5, pp 267-275, issn 0040-5744Article

Oxygen ring strain energies revisited : effects of terminal atoms of the chain reference structureGIMARC, B. M; MING ZHAO.Journal of physical chemistry (1952). 1994, Vol 98, Num 6, pp 1596-1600, issn 0022-3654Article