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Discussion on the variable Wolfsberg–Helmholtz parameter, a new simplified Löwdin transformation and the characteristic structure of the transformed EHT Hamiltonian matrices
An Experimental and Theoretical Study of the 13C and 31P Chemical Shielding Tensors in Solid O-Phosphorylated Amino Acids
Marek J. Potrzebowski, Xavier Assfeld, Katarzyna Ganicz, et al. Journal of the American Chemical Society 125(14) 4223 (2003) https://doi.org/10.1021/ja029840z
An Overview of the First Half‐Century of Molecular Electronics
Classical trajectory calculations for collision-energy/electron-energy resolved two-dimensional Penning ionization electron spectra of N2, CO, and CH3CN with metastable He*(2 3S) atoms
Masakazu Yamazaki, Satoshi Maeda, Naoki Kishimoto and Koichi Ohno The Journal of Chemical Physics 117(12) 5707 (2002) https://doi.org/10.1063/1.1503312
Current Densities of Localized and Delocalized Electrons in Molecules
E. Steiner, P. W. Fowler and R. W. A. Havenith The Journal of Physical Chemistry A 106(30) 7048 (2002) https://doi.org/10.1021/jp020819u
The LEDO expansion for diatomic overlap densities: application to the density functional theory of molecules
Theoretical Study of Complexation of Phosphodiester Linkage with Alkali and Alkaline-Earth Cations
Vladimir V. Murashov and Jerzy Leszczynski The Journal of Physical Chemistry B 103(39) 8391 (1999) https://doi.org/10.1021/jp9915735
PM3 geometry optimization and CNDO/S-CI computation of UV/Vis spectra of large organic structures: Program description and application to poly(triacetylene) hexamer and taxotere
Mirba Romero, Morella Sánchez, Anibal Sierraalta, Luis Rincón and Fernando Ruette Journal of Chemical Information and Computer Sciences 39(3) 543 (1999) https://doi.org/10.1021/ci980409w
Consistent modifications of SINDO1: I. Approximations and parameters
Testing Frontier Orbital Control: Kinetics of OH with Ethane, Propane, and Cyclopropane from 180 to 360K
James S. Clarke, Jesse H. Kroll, Neil M. Donahue and James G. Anderson The Journal of Physical Chemistry A 102(48) 9847 (1998) https://doi.org/10.1021/jp982922i
Trajectory Study of Photodissociation Dynamics in the NaI(H2O) Cluster System
Gilles H. Peslherbe, Branka M. Ladanyi and James T. Hynes The Journal of Physical Chemistry A 102(23) 4100 (1998) https://doi.org/10.1021/jp9802533
A tight-binding Green's function approach to adsorbate electronic ground and excited states and their lifetimes
“Neglect of Diatomic Differential Overlap” in nonempirical quantum chemical orbital theories. IV. An examination of the justification of the neglect of diatomic differential overlap (NDDO) approximation
“Neglect of Diatomic Differential Overlap” in nonempirical quantum chemical orbital theories. V. A calculus of error concerning the justification of the neglect of diatomic differential overlap (NDDO) approximation
N. Tyutyulkov, F. Dietz, D. J. Klein, W. A. Seitz and T. G. Schmalz International Journal of Quantum Chemistry 51(3) 173 (1994) https://doi.org/10.1002/qua.560510307
A simplified E-separation method: multicenter integrals and test calculations of small molecules
Electronic and vibrational spectra of matrix isolated anthracene radical cations: Experimental and theoretical aspects
Jan Szczepanski, Martin Vala, Dahbia Talbi, Olivier Parisel and Yves Ellinger The Journal of Chemical Physics 98(6) 4494 (1993) https://doi.org/10.1063/1.465009
A Heisenberg Hamiltonian for intermolecular exchange interaction: Spin delocalization and spin polarization
NDDO/MC: A new semiempirical SCFMO method for transition metal complexes
Michael J. Filatov, Igor L. Zilberberg and George M. Zhidomirov International Journal of Quantum Chemistry 44(4) 565 (1992) https://doi.org/10.1002/qua.560440414
Energy spectra of poly(arylenevinylene)s containing different aromatic units
Angela Ohlemacher, Rainer Schenk, Hans Peter Weitzel, Nikolai Tyutyulkov, Maria Tasseva and Klaus Müllen Die Makromolekulare Chemie 193(1) 81 (1992) https://doi.org/10.1002/macp.1992.021930108
Development and Applications of an Extended-üuckel-Based Reactivity Index for Organometallic Complexes
Jacques Weber, Dominique Stussi, Peter Fluekiger, Pierre-Yves Morgantini and E. Peter Kündig Comments on Inorganic Chemistry 14(1) 27 (1992) https://doi.org/10.1080/02603599208048656
Group electronegativity and Fukui function studies of the substituent effects in aromatic and inorganic systems
A new self-consistent approach for the inclusion of Madelung corrections into the Hartree-Fock-Roothaan method for solids: application to two- and three-dimensional crystals of intermediate ionicity
Theoretical calculation of the singlet‐triplet electronic transition and photochemical reactivity in carbonyl fluoride, trifluoroacetyl fluoride and perfluoromethyl perfluoroacetate
The modeling of nucleophilic and electrophilic additions and substitutions using extended Hückel‐based reaction potentials
Claude Daul, Annick Goursot, Pierre‐Yves Morgantini and Jacques Weber International Journal of Quantum Chemistry 38(5) 623 (1990) https://doi.org/10.1002/qua.560380505
Predictions of the Features of the Potential Energy Surfaces from the Diatomic Constants: A Series of Collinear Abstraction Reactions, H+HX (X=F, Cl, Br, I)
Theoritical calculation of the singlet-singlet electornic transition and photochemical reactivity in fluoroxytrifluoromethane, fluoro- peroxytrifluoromethane, bis-(trifluoromethyl) peroxide and bis-(trifluoromethyl)trioxide