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Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives
ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND |
Article In Journal |
1433 |
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Analytical evaluation of Fukui functions and real-space linear response function Analytical evaluation of Fukui functions and real-space linear response function
aAMER INST PHYSICS, 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA |
Article In Journal |
1433 |
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Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
AMER INST PHYSICS, 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA |
Article In Journal |
1433 |
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Density-Functional Errors in Alkanes: A Real-Space Perspective Density-Functional Errors in Alkanes: A Real-Space Perspective
AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA |
Article In Journal |
1433 |
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Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbon Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbon
AMER INST PHYSICS, 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA |
Article In Journal |
1433 |
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Variational fractional-spin density-functional theory for diradicals Variational fractional-spin density-functional theory for diradicals
AMER INST PHYSICS, CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA |
Article In Journal |
1433 |
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