✦ LIBER ✦

Electronic structure of Co-phthalocyanine calculated by GGA+U and hybrid functional methods

✍ Scribed by Satadeep Bhattacharjee; Barbara Brena; Rudra Banerjee; Heiko Wende; Olle Eriksson; Biplab Sanyal

Book ID: 108089240
Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 624 KB
Volume: 377
Category: Article
ISSN: 0301-0104
DOI: 10.1016/j.chemphys.2010.08.020

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Electronic structure and optical propert

Electronic structure and optical properties of Ag3PO4 photocatalyst calculated by hybrid density functional method

✍ Liu, J. J.; Fu, X. L.; Chen, S. F.; Zhu, Y. F. 📂 Article 📅 2011 🏛 American Institute of Physics 🌐 English ⚖ 534 KB

Calculation of the electron structure of

Calculation of the electron structure of zinc phthalocyanine by the method of molecular orbitals

✍ O. N. Bubel'; E. F. Kislyakov; D. I. Sagaidak; G. G. Fedoruk 📂 Article 📅 1999 🏛 Springer US 🌐 English ⚖ 356 KB

Hybrid functional calculation of electro

Hybrid functional calculation of electronic and phonon structure of BaSnO3

✍ Bog G. Kim; J.Y. Jo; S.W. Cheong 📂 Article 📅 2013 🏛 Elsevier Science 🌐 English ⚖ 788 KB

Hybrid density-functional calculation of

Hybrid density-functional calculation of the electronic and magnetic structures of tetragonal CuO

✍ Chen, Xing-Qiu; Fu, C. L.; Franchini, C.; Podloucky, R. 📂 Article 📅 2009 🏛 The American Physical Society 🌐 English ⚖ 407 KB

Geometry and electronic structure of lea

Geometry and electronic structure of lead phthalocyanine: Quantum calculations via density-functional theory and photoemission measurements

✍ Papageorgiou, N.; Ferro, Y.; Salomon, E.; Allouche, A.; Layet, J. M.; Giovanelli 📂 Article 📅 2003 🏛 The American Physical Society 🌐 English ⚖ 117 KB

Electronic structure and properties of M

Electronic structure and properties of MCO and M5CO carbonyls (M = Fe, Ni, Cu) by density functional methods

✍ Ramon M. Sosa; Patricia Gardiol 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 1013 KB

Density functional theory (DFT) calculations of the electronic structure and properties of Fe, Ni, and Cu carbonyls with one and five transition-element atoms are reported, due to their importance in heterogeneous catalysis (especially in Fischer-Tropsch synthesis). The local density approximation (