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Rearrangement of the fulminate anion (CNO-) to the cyanate anion (OCN-): possible intermediacy of the oxazirinyl anionWAI-KEE LI; BAKER, J; RADOM, L et al.Australian journal of chemistry. 1986, Vol 39, Num 6, pp 913-921, issn 0004-9425Article

SCF-HF ab initio study of the reactivity of chlorofluorocarbons: from CFCl3 to CHFCl2RANGHINO, G.Journal of molecular structure. 1983, Vol 105, Num 1-2, pp 183-189, issn 0022-2860Article

Ab initio effective core potential studies on polymersTERAMAE, H; YAMABE, T.Theoretica chimica acta. 1983, Vol 64, Num 1, pp 1-12, issn 0040-5744Article

Natriumpentaphosphacyclopentadienid NaP5 und das Pentaphosphacyclopentadienid-Ion P5○-: Theoretische Studien zu Molekülstruktur, IR- and Raman-Spektren = Sodium pentaphosphacyclopentadienide NaP5 and the pentaphosphacyclopentadienide-ion P5+: theorical study of molecular structure, IR and Raman spectraHAMILTON, T. P; SCHAEFER, H. F.Angewandte Chemie. 1989, Vol 101, Num 4, pp 500-501, issn 0044-8249, 2 p.Article

THE MOLECULAR ORBITAL DESCRIPTION OF SN2 REACTIONS AT SILICON CENTRESBAYBUTT P.1975; MOLEC. PHYS.; G.B.; DA. 1975; VOL. 29; NO 2; PP. 389-403; BIBL. 1 P. 1/2Article

Hydrogen and halogen bonds are ruled by the same mechanismsGRABOWSKI, Sławomir J.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 19, pp 7249-7259, issn 1463-9076, 11 p.Article

Computing vibrational spectra from ab initio molecular dynamicsTHOMAS, Martin; BREHM, Martin; FLIGG, Reinhold et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 18, pp 6608-6622, issn 1463-9076, 15 p.Article

Theoretical study on the dynamic properties and state-selected rate constants of the reaction CH(4Σ-) + H2→CH2 (3B1) + HRUOZHUANG LIU; SIYU MA; ZONGHE LI et al.Chemical physics letters. 1994, Vol 219, Num 1-2, pp 143-150, issn 0009-2614Article

Quantum chemistry literature data base. Supplement 2. Bibliography of ab initio calculations for 1982OHNO, K; MOROKUMA, K.Journal of molecular structure. 1983, Vol 106, Num 1-2, issn 0022-2860, 215 p.Serial Issue

The semi-Ab initio (SA) approach to chemistryDEWAR, M. J. S.Organic mass spectrometry. 1993, Vol 28, Num 4, pp 305-310, issn 0030-493XArticle

An ab initio determination of the rate constant for H2+CN→H+HCNWAGNER, A. F; BAIR, R. A.International journal of chemical kinetics. 1986, Vol 18, Num 4, pp 473-486, issn 0538-8066Article

Etudes expérimentale et théorique de réactions organométalliques = Theoretical and experimental study of organometallic reactionIngold, Florent; Braunstein, Pierre; Dedieu, Alain et al.1993, 150 p.Thesis

Trapping of a stable complex in the reaction between C(3P) and trimethylamineMCPHERSON, D. W; MCKEE, M. L; SHEVLIN, P. B et al.Journal of the American Chemical Society. 1984, Vol 106, Num 9, pp 2712-2713, issn 0002-7863Article

Calculation of secondary β-deuterium equilibrium isotope effects on protonation and deprotonation of methanol and methanediolWILLIAMS, I. H.Journal of molecular structure. 1983, Vol 105, Num 1-2, pp 105-117, issn 0022-2860Article

THE IMPORTANCE OF NONBONDED ATTRACTION IN THE STEREOCHEMISTRY OF THE SN2' REACTIONYATES RL; EPIOTIS ND; BERNARDI F et al.1975; J. AMER. CHEM. SOC.; U.S.A.; DA. 1975; VOL. 97; NO 23; PP. 6615-6621; BIBL. 20 REF.Article

THE STRUCTURE OF METHYLENE.HARRISON JF.1974; ACCOUNTS CHEM. RES.; U.S.A.; DA. 1974; VOL. 7; NO 11; PP. 378-384; BIBL. 46 REF.Article

AB INITIO REFINEMENT OF AN ORBITAL-CENTRED FORCE FIELD FOR BIOMOLECULES: ORBITAL LOCALISATION AND PARAMETERISATION OF THE C-O-P(O2)-O-C FRAGMENT OF NUCLEOTIDESPLATT E; ROBSON B; HILLIER IH et al.1981; J. THEOR. BIOL.; ISSN 0022-5193; GBR; DA. 1981; VOL. 88; NO 2; PP. 333-353; BIBL. 22 REF.Article

ON THE CALCULATION OF TRANSITION STATESPOPPINGER D.1975; CHEM. PHYS. LETTERS; NETHERL.; DA. 1975; VOL. 35; NO 4; PP. 550-554; BIBL. 17 REF.Article

TWIST-BOUNDARY ENERGY IN ALUMINIUM. AN AB INITIO CALCULATION.LODGE KW; FLETCHER NH.1975; PHILOS. MAG.; G.B.; DA. 1975; VOL. 31; NO 3; PP. 529-535; BIBL. 11 REF.Article

THEORETICAL FOUNDATIONS OF PURELY SEMIEMPIRICAL QUANTUM CHEMISTRY.FREED KF.1974; J. CHEM. PHYS.; U.S.A.; DA. 1974; VOL. 60; NO 5; PP. 1765-1788; BIBL. 1 P. 1/2Article

Equilibrium coverage fluctuations: A new approach to quantify reversible adsorption of proteinsLÜTHGENS, Eike; JANSHOFF, Andreas.ChemPhysChem (Print). 2005, Vol 6, Num 3, pp 444-448, issn 1439-4235, 5 p.Article

Effects of Ag and Ni additives on Zn diffusion in steel hot-dip galvanizing: An ab initio molecular dynamics simulationWEIHUA ZHU; PING WU; HONG MEI JIN et al.Chemistry of materials. 2004, Vol 16, Num 26, pp 5567-5573, issn 0897-4756, 7 p.Article

Selective hydrogen bonding as a mechanism for differentiation of sulfate and phosphate at biomolecular receptor sitesTHATCHER, G. R. J; CAMERON, D. R; NAGELKERKE, R et al.Journal of the Chemical Society. Chemical communications. 1992, Num 4, pp 386-388, issn 0022-4936Article

Ab initio study on the excitation energies of the protonated Schiff base of 11-cis-retinalPING DU; DAVIDSON, E. R.Journal of physical chemistry (1952). 1990, Vol 94, Num 18, pp 7013-7020, issn 0022-3654Article

Force fields for silicas and aluminophosphates based on ab initio calculationsVAN BEEST, B. W. H; KRAMER, G. J; VAN SANTEN, R. A et al.Physical review letters. 1990, Vol 64, Num 16, pp 1955-1958, issn 0031-9007Article

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