INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY Journal

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Quantum-phase transitions in1DHeisenberg spin systems. 121. 2021
Conjugated-carbon nanostructures: Emergences. 120. 2020
Influence of metal ion on chelate-aryl stacking interactions. 118. 2018
Recent computational studies on transition-metal carbon-hydrogen bond activation of alkanes. 118:e25605-e25605. 2018
Energies for Cyclic and Acyclic Aggregations of Adamantane and Diamantane Units Sharing Vertices, Edges, or Six-Membered Rings. 116:113-122. 2016
Photomagnetic and Nonlinear Optical Properties in cis-trans Green Fluoroprotein Chromophore Coupled Bis-Imino Nitroxide Diradicals. 115:1561-1572. 2015
A mechanism for the addition of ethylene to nickel bis-dithiolene. 113:1621-1625. 2013
Special Issue: In Honor of Professor Ilya Kaplan Introduction. 112:2849-2856. 2012
Spin-Free Quantum Electronic Structure: Its Second Quantization and Para-Fermionics. 111:76-95. 2011
Obtaining Positions and Widths of Scattering Resonances from a Complex Multi configurational Self-Consistent Field State Using the M-1 Method. 110:798-812. 2010
Equivalent orbitals for multiconfigurational spin-tensor electron propagator method (MCSTEP): The vertical ionization potentials of B, NO, CF, and OF. 108:1130-1136. 2008
Effects of substituents on molecular devices. 108:1546-1554. 2008
Approximate MCSCF optimization for multi configurational spin-tensor electron propagator method (MCSTEP): The vertical ionization potentials of CO, HCN, HNC, H2CO, and O-3. 108:100-111. 2008
Harmonic force field for glycine oligopeptides. 108:180-188. 2008
Cascade configuration of logical gates processing information encoded in molecular potentials. 107:754-761. 2007
Modification of optimal complete active space choices for the multiconfigurational spin-tensor electron propagator method for ionization potentials. 107:694-702. 2007
Hyper-Wiener vector, Wiener matrix sequence, and Wiener polynomial sequence of a graph. 106:1756-1761. 2006
Moletronics modeling toward molecular potentials. 106:1964-1969. 2006
Algebraic modifications to second quantization for non-Hermitian complex scaled Hamiltonians with application to a quadratically convergent multiconfigurational self-consistent field method. 104:871-879. 2005
Ab initio analysis of electron currents in thioalkanes. 102:711-723. 2005
Scaling behavior of ground-state energy cluster expansion for linear polyenes. 102:387-397. 2005
Computation on symmetry-invariant bases. 94:7-22. 2003
Benzene Chromium Tricarbonyl Revisited: Theoretical Study of the Structure and Dynamics of (⁶-C6H6)Cr(CO)3. 77:152-160. 2000
Benzene chromium tricarbonyl revisited:: Theoretical study of the structure and dynamics of (⁶-C₆H₆)Cr(CO)₃. 77:152-160. 2000
Sin clusters: Surface energy considerations for large n and allelectron HartreeFock calculations for n=45. 75:829-838. 1999
Symmetry aspects of nonrigid molecules and transition structures in chemical reactions. 70:205-217. 1998
Systematic study of the lowest En states of Au n (n = 1-4) using DFT. 65:749-758. 1997
Systematic study of the lowest energy states of Pd, Pd-2, and Pd-3. 61:515-523. 1997
Alternant boron nitride cages: A theoretical study. 63:393-401. 1997
Alternant boron nitride cages: A theoretical study. 63:393-401. 1997
Density functional analysis of a decomposition of 4-nitro-1,2,3-triazole through the evolution of N-2. 61:389-392. 1997
Density-functional investigation of some decomposition routes of methyl nitrate. 64:205-210. 1997
Hierarchical orthogonalization of descriptors. 63:215-222. 1997
Many-body valence-bond theory. 65:421-438. 1997
Systematic study of the lowest energy states of Pd, Pd2, and Pd3. 61:515-523. 1997
Calculation of intramolecular force fields from second-derivative tensors. 60:1271-1277. 1996
Reaction energetics of tetrahedrane and other hydrocarbons: Ab initio and density functional treatments. 60:1351-1360. 1996
Analytical expressions for the count of LM-conjugated circuits of benzenoid hydrocarbons. 60:943-958. 1996
Holes in diamond or carbon nitride lattices. 60:1065-1068. 1996
Comparison of perturbative and multiconfigurational electron propagator methods. 60:29-36. 1996
MOLECULAR-DYNAMICS SIMULATION OF LIQUID NITROMETHANE SHOCKED TO 143 KBAR. 56:621-625. 1995
THE BAND-GAP OF ALTERNANT-1D PI-ELECTRON SYSTEMS. 51:173-180. 1994
ANTIAROMATICITY IN RELATION TO 1,3,5,7-CYCLOOCTATETRAENE STRUCTURES. 50:273-277. 1994
ON CONJUGATED-CIRCUIT POLYNOMIALS. 50:369-384. 1994
MOLECULAR CYCLICITY AND CENTRICITY OF POLYCYCLIC GRAPHS .1. CYCLICITY BASED ON RESISTANCE DISTANCES OR RECIPROCAL DISTANCES. 50:1-20. 1994
A STUDY OF SMALL SYSTEMS CONTAINING H-ATOMS AND O-ATOMS USING NONLOCAL FUNCTIONALS - COMPARISONS WITH AB-INITIO AND EXPERIMENT. 52:655-666. 1994
DOES ANTIAROMATICITY IMPLY NET DESTABILIZATION. 49:575-579. 1994
ELEMENTAL CARBON ISOMERISM. 52:501-523. 1994
THE CALCULATION OF FESHBACH RESONANCES USING COUPLED PROPAGATOR EQUATIONS. 52:103-111. 1994
DENSITY-FUNCTIONAL AND AB-INITIO COMPUTATIONAL STUDIES OF PALLADIUM CLUSTERS. 48:263-268. 1993
AN ANALYSIS OF MOLECULAR ELECTROSTATIC POTENTIALS OBTAINED BY A LOCAL DENSITY FUNCTIONAL-APPROACH. 44:113-122. 1992
C-H BOND-DISSOCIATION OF ACETYLENE - LOCAL DENSITY FUNCTIONAL CALCULATIONS. 42:267-272. 1992
GAUSSIAN-2 AND DENSITY FUNCTIONAL-STUDIES OF H2N-NO2 DISSOCIATION, INVERSION, AND ISOMERIZATION. 44:497-504. 1992
ON THE STABILITY OF H- IN PLASMAS. 44:869-877. 1992
CALCULATION OF MOLECULAR GEOMETRIES AND ENERGIES BY A LOCAL DENSITY FUNCTIONAL-APPROACH. 40:249-259. 1991
GRAPHICAL AND COLOR-PAIRING SYMMETRIES. 37:423-436. 1990
AVERAGE LOCAL IONIZATION ENERGIES COMPUTED ON THE SURFACES OF SOME STRAINED MOLECULES. 38:645-653. 1990
EXACT GROUND-STATE FOR A HERNDON-SIMPSON MODEL VIA RESONANCE THEORETIC CLUSTER-EXPANSION. 35:373-383. 1989
RESONANCE ENERGIES OF LARGE CONJUGATED HYDROCARBONS BY A STATISTICAL-METHOD. 32:35-59. 1987
GEOMETRY OPTIMIZATION OF ORGANOMETALLIC COMPLEXES - A STUDY OF BASIS-SETS. 32:503-512. 1987
Molecular theory and cooperative mechanism of shock wavesinduced detonations in energetic molecular crystals. 31:331-331. 1987
EXCITATION-ENERGIES, OSCILLATOR-STRENGTHS, AND FREQUENCY-DEPENDENT POLARIZABILITIES OF BE - COMPARISON OF TDHF, EOM (2ND-ORDER), AND MCTDHF. 31:99-112. 1987
Molecular theory and cooperative mechanism of shock wavesinduced detonations in energetic molecular crystals. 29:1625-1634. 1986
ON SOME SOLVED AND UNSOLVED PROBLEMS OF CHEMICAL GRAPH-THEORY. 30:699-742. 1986
OVERVIEW OF HUCKEL-THEORETIC AND RESONANCE-THEORETIC APPROACHES TO PI-NETWORK POLYMERS. 28:707-718. 1985
Spectroscopy with sound on superfluid 3He B. 23:1191-1199. 1983
2ND-ORDER AND HIGHER-ORDER CONVERGENCE IN LINEAR AND NON-LINEAR MULTICONFIGURATIONAL HARTREE-FOCK THEORY. 24:25-60. 1983
DYNAMICS OF MOLECULAR PHOTOIONIZATION PROCESSES. 24:89-100. 1983
EFFECTIVE HANDLING OF A LARGE CONFIGURATION STATE FUNCTION EXPANSION FOR AN MCSCF STATE AND IMPROVED EFFICIENCY FOR 2-ELECTRON INTEGRAL TRANSFORMATIONS IN MCSCF. 23:789-809. 1983
MULTICONFIGURATIONAL HARTREE-FOCK RESPONSE FUNCTIONS. 23:959-971. 1983
PROPER CHARACTERIZATION OF MCSCF STATIONARY-POINTS. 24:645-645. 1983
VARIATIONAL LOCALIZED-SITE CLUSTER EXPANSIONS .11. COHERENT STATE DERIVATION OF EFFECTIVE HEISENBERG HAMILTONIANS. 24:555-571. 1983
Effects of the environment on frenkel coreexciton energies. 20:469-476. 1981
THE EVALUATION OF MCRPA(MCTDHF) ELECTRONIC EXCITATION-ENERGIES, OSCILLATOR-STRENGTHS, AND POLARIZABILITIES - APPLICATION TO O-2. 20:151-162. 1981
Theory of core exciton binding energies for excitons near interfaces. 18:607-615. 1980
MULTICONFIGURATIONAL TIME-DEPENDENT HARTREE-FOCK CALCULATION OF VERTICAL EXCITATION-ENERGIES AND TRANSITION MOMENTS OF O2. 17:249-260. 1980
Generalized Molecular Orbital Theory: Ground State and Ionization Potentials of Water and Dinitrogen. 16:195-203. 1979
Long-Range Order for Spin Pairing in Valence Bond Theory. 16:293-303. 1979
SEMIQUANTITATIVE MODEL OF SPIN-ORBIT-COUPLING IN DOUBLET STATES AND ITS APPLICATION TO PHOTOELECTRON-SPECTRA OF DIATOMIC HALOGENS. 9:237-243. 1975
Molecular Conductance in Relation to Inverse Transport Theory and to Chemical Bond Order 2012
Composite-System Models 2010
Electron transport in nano-gold-silicon interfaces 2007
Internal energy and magnetic moment of three-dimensional ferromagnets 2003
Quasilocal defects in regular planar networks: Categorization for molecular cones 2003
Semilempirical valence-bond resonance energies for alternant conjugated hydrocarbons containing four-membered rings 2003
Molecular magnetism via resonating valence bonds for conjugated radicals and selected transition metal complexes 2001
Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effects 2001
Si-n clusters: Surface energy considerations for large n and all-electron Hartree-Fock calculations for n=45 1999
Balanced complete active space choices with the multiconfigurational spin tensor electron propagator method: The vertical ionization potentials of NH2 1998
Systematic study of the lowest energy states of Au-n (n=1-4) using DFT 1997