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The 1st quarter issue of S&T Post highlights disaster resiliency of the country with the help of significant efforts from the Department of Science and Technology (DOST). Our cover photo depicts the hard work of the ...

Spin contamination in density functional theory

Baker, Jon; Schemer, Andrew (Elsevier Science Publishers, 1993-08)

Local density functional calculations on a series of small, neutral radicals demonstrate that the unrestricted Kohn-Sham wave function is much less contaminated by higher spin states than its unrestricted Hartree-Fock ...

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Assessing Excited State Methods by Adiabatic Excitation Energies ﻿

Calculating Excited States using Gaussian ﻿

Cycloaddition Reactions Involving 4n Electrons" (2+2) Cycloaddition; Molecules with Multiple Bonds Incorporated in or Linked to Aromatic Systems ﻿

Electronic Absorption Spectra of Neutral Pentacene (C22H14) and Its Positive and Negative Ions in Ne, Ar, and Kr Matrices ﻿

Electronic Structure of Open-Shell Singlet Molecules: Diradical Character Viewpoint ﻿

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules ﻿

How Method-Dependent Are Calculated Differences between Vertical, Adiabatic, and 0−0 Excitation Energies? ﻿

Independent Tuning of Electronic Levels in Pentacene by Site-Specific Substitution ﻿

Photophysical and Photochemical Processes of 9,10-Dihydro-9-silaphenanthrene Derivatives: Photochemical Formation and Electronic Structure of 9-Silaphenanthrenes ﻿

Pyrene flourescence to study polymeric system ﻿

Science Resiliency ﻿

Spin contamination in density functional theory ﻿

Assessing Excited State Methods by Adiabatic Excitation Energies

Calculating Excited States using Gaussian

Cycloaddition Reactions Involving 4n Electrons" (2+2) Cycloaddition; Molecules with Multiple Bonds Incorporated in or Linked to Aromatic Systems

Electronic Absorption Spectra of Neutral Pentacene (C22H14) and Its Positive and Negative Ions in Ne, Ar, and Kr Matrices

Electronic Structure of Open-Shell Singlet Molecules: Diradical Character Viewpoint

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

How Method-Dependent Are Calculated Differences between Vertical, Adiabatic, and 0−0 Excitation Energies?

Independent Tuning of Electronic Levels in Pentacene by Site-Specific Substitution

Photophysical and Photochemical Processes of 9,10-Dihydro-9-silaphenanthrene Derivatives: Photochemical Formation and Electronic Structure of 9-Silaphenanthrenes

Pyrene flourescence to study polymeric system

Science Resiliency

Spin contamination in density functional theory