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- Journal Article
- A1
- open access
Valence bonds in elongated boron clusters
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Tensor product methods and entanglement optimization for ab initio quantum chemistry
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- Journal Article
- A1
- open access
Three-dimensional networks containing rectangular Sr-4 and Ba-4 units : synthesis, structure, bonding, and potential application for Ne gas separation
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A new insight on the quantum quantitative structure-properties relationships
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Foundation of quantum similarity measures and their relationship to QSPR : density function structure, approximations, and application examples
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Ab initio EPR study of S-3(-) and Se-3(-) defects in alkali halides
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Comparative study of kinetics and reactivity indices of free radical polymerization reactions
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Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations
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Discussion on the variable Wolfsberg-Helmholtz parameter, a new simplified Lowdin transformation and the characteristic structure of the transformed EHT Hamiltonian matrices
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DFT-EPR study of radiation-induced radicals in alpha-D-glucose
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Reactivity and aromaticity of polyaromatics in radical cyclization reactions
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Applications of inward matrix products and matrix wave functions to Huckel MO theory, Slater extended wave functions, spin extended functions, and Hartree method
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Ab initio study on elementary radical reactions in coke formation
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Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity
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Application of molecular cluster models to study the amino acid L-alpha-alanine and its derived radicals in the crystalline state
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Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems
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Use of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations
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Fundamental quantum QSAR (Q(2)SAR) equation : extensions, nonlinear terms, and generalizations within extended Hilbert-Sobolev spaces