Journal of Molecular Structure: THEOCHEM

Title Publication Date Language Citations
Ab initio determination of the critical points of the potential energy surface of the N(3)H and N1, 3H tautomers of histamine monocation1995/05/01English
Exploring the possibility of a bimolecular reaction channel for the F2SS/FSSF rearrangement process1998/12/01English
Theoretical study of the effect of hydrogen adsorption on the activation of supported rhodium catalysts1995/05/01English
Predictions of protein backbone bond distances and angles from first principles1995/04/01English
Theoretical study of the O4 molecule1995/05/01English
Ab initio MP2, MCSCF and MR-SDCI study on the structure of O4 and comparison with the hypervalent CO3 and SO3 species1995/05/01English
MEP maps as useful tools for prediction of selectivity of alkylations of fused N-heteroaromatics1998/12/01English
Complete basis set and gaussian computational study of dissociative recombination process of the cyanogen ion (CN + )2000/02/01English
A systematic study on the basis set dependence of the Hartree-Fock, MP2 and CIS harmonic force fields and vibrational frequencies of formaldehyde in comparison with the experimental results1995/09/01English
Computing transition state structure and estimating reaction barriers with complete basis set ab initio method2000/03/01English
Charge transfer within zintl ions in liquid metallic alloys. A cluster study1995/01/01English
Structure and activity of aflatoxins B and G1995/07/01English
Topological properties of circumcoronenes and their associated leapfrog total resonant sextet benzenoids2002/04/01English
Indirect adatom interactions via sp-hybrid semiconductors2000/04/01English
The size-extensivity of correlation energy estimators based on effective characteristic polynomials1997/12/01English
Theoretical and photophysical study of photoisomerism of cyanine dyes: bisphenylaminopentamethine cyanine (BPPC)1995/01/01English
Orthonormal orbitals from the overlapping densities of subsystems2000/04/01English
New model of potential energy functions for atomic solids. Part 2. New potentials of silicon and germanium crystals1995/10/01English
Conformational analysis of crown ethers. Part 1. 12-Crown-41995/07/01English
Deciphering factors which determine the Ramachandran surface of peptides. The application of isodesmic surfaces, Δ E ID ( ϕ , ψ ), to analyze the contribution of rotating moieties to the shape of potential energy surfaces2000/04/01English
Ab initio molecular orbital calculations of the properties of the van der Waals complexes MH4·HX (M = C, Si, X = F, Cl). Part 2. The infrared spectra1995/08/01English
Complete basis set ab initio computational study of triplet oxygen atom reaction with ethane2000/03/01English
Reexamination of the conformations of dimethyl phosphate anion in water1995/04/01English
Slow antiprotons in an extended electron system: the one-particle aspects of complete screening2000/04/01English
Tautomeric equilibrium of amides and related compounds: theoretical and spectral evidences2000/03/01English
Quantum molecular modeling of glutathione episulfonium2000/04/01English
Breaking and making of the S–S linkage via nucleophilic substitution.1998/12/01English
Ab initio molecular orbital study of SenS4−nN4 (n = 0−4)1995/06/01English
Determining the stability of three-carbon carbocations and carbanions through computing ionization energies, electron affinities and frontier molecular orbital energy gaps for corresponding radicals, cations and anions2000/06/01English
A systematic study of the ancillary effect of different molecules on the acetonitrile hydrolysis2000/02/01English