Integral transport theory for test particles in the presence of a time-dependent conservative force

Test for particle size dependence in the

Test for particle size dependence in the theory of slow flocculation at a secondary minimum

✍ Pranab Bagchi 📂 Article 📅 1976 🏛 Springer ⚖ 479 KB

Electronic Excitations in Pyrrole: A Tes

Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

✍ Chang-Guo Zhan; David A. Dixon 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 168 KB

Time-dependent density functional theory (TD-DFT) and single-excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spec