Browsing Journal Articles by Issue Date

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 ...

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

Halasinski, Thomas; Hudgins, Douglas; Salama, Farid; Allamandola, Louis (2000)

Pyrene flourescence to study polymeric system

Unknown author (2005)

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

Phys, J (2006 American Chemical Society Published on Web 03/03/2006, 2006)

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

Medina, BegoÇa; Anthony, John (2008)

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

Wathelet, Vale´rie; Jacquemin, Denis (2009)

Assessing Excited State Methods by Adiabatic Excitation Energies

Send, Robert; Kuhn, Michael (American Chemical Society, 2011-07-05)

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

Fang, Changfeng; Oruganti, Baswanth; Durbeej, Bo (2014)

Calculating Excited States using Gaussian

Unknown author (2015)

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

Desvergne, Desvergne (2015)

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

Nakano, Masayoshi (Springer International Publishing Switzerland, 2017)

Science Resiliency

S&T POST (S&T POST, 2020-03)

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 ...