Relativistic scalar and spin–orbit density functional calculations of the electronic structure, NICS index and ELF function of the [Re2(CO)8(μ-BiPh)2] and [Re2(CO)8(μ-BiPh2)2] clusters

Density Functional ◽

Spin Orbit

Elastic stability and electronic structure of tantalum boride investigated via first-principles density functional calculations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2012.05.007 ◽

2012 ◽

Vol 73 (10) ◽

pp. 1197-1202 ◽

Cited By ~ 10

Author(s):

Hai-Hua Chen ◽

Yan Bi ◽

Yan Cheng ◽

Guangfu Ji ◽

Lingcang Cai

Keyword(s):

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Elastic Stability

An electronic structure study of O-terminated zigzag BN nanotubes: Density functional calculations of the quadrupole coupling constants

Solid State Communications ◽

10.1016/j.ssc.2010.04.012 ◽

2010 ◽

Vol 150 (27-28) ◽

pp. 1238-1240 ◽

Cited By ~ 10

Author(s):

Maryam Mirzaei ◽

Mahmoud Mirzaei

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Structure Study ◽

Coupling Constants ◽

Quadrupole Coupling ◽

Bn Nanotubes

Density Functional Calculations of Native Defects in CH3NH3PbI3: Effects of Spin–Orbit Coupling and Self-Interaction Error

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.5b00199 ◽

2015 ◽

Vol 6 (8) ◽

pp. 1461-1466 ◽

Cited By ~ 190

Author(s):

Mao-Hua Du

Keyword(s):

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Native Defects

Molecular structure, electronic structure and vibrational spectra of metal-free, N,N′-dideuterio, and magnesium tetrakis(thiadiazole)porphyrazines: Density functional calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.08.029 ◽

2005 ◽

Vol 755 (1-3) ◽

pp. 179-186 ◽

Cited By ~ 8

Author(s):

Xianxi Zhang ◽

Zhongqiang Liu ◽

Ning Sheng ◽

Jianzhuang Jiang

Keyword(s):

Molecular Structure ◽

Electronic Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Metal Free

Effect of skeleton conformation on the electronic structure of 50% Ti substituted polysilanes from density functional calculations

Synthetic Metals ◽

10.1016/j.synthmet.2015.01.013 ◽

2015 ◽

Vol 202 ◽

pp. 98-102

Author(s):

Asanee Somdee ◽

Malliga Suewattana ◽

Asawin Sinsarp ◽

Withoon Chunwachirasiri

Keyword(s):

Electronic Structure ◽

Triple-domain effects on the electronic structure of Pb/Si(111)-(×): Density-functional calculations

Surface Science ◽

10.1016/j.susc.2010.12.015 ◽

2011 ◽

Vol 605 (5-6) ◽

pp. 551-554 ◽

Cited By ~ 10

Author(s):

Sung Chul Jung ◽

Myung Ho Kang

Keyword(s):

Electronic Structure ◽

Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies

The Journal of Chemical Physics ◽

10.1063/1.1321310 ◽

2000 ◽

Vol 113 (21) ◽

pp. 9410-9418 ◽

Cited By ~ 155

Author(s):

Jochen Autschbach ◽

Tom Ziegler

Keyword(s):

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Spin Coupling Constants ◽

Spin Spin Coupling

Electronic Structure of ReO3Me by Variable Photon Energy Photoelectron Spectroscopy, Absorption Spectroscopy and Density Functional Calculations

Inorganic Chemistry ◽

10.1021/ic020547+ ◽

2003 ◽

Vol 42 (6) ◽

pp. 1908-1918 ◽

Cited By ~ 5

Author(s):

Monica de Simone ◽

Marcello Coreno ◽

Jennifer C. Green ◽

Sean McGrady ◽

Helen Pritchard

Keyword(s):

Electronic Structure ◽

Photon Energy ◽

Absorption Spectroscopy ◽

Photoelectron Spectroscopy ◽

Relationship ofLi2WO4to the scheelite tungstate scintillators: Electronic structure and atomic positions from density-functional calculations

Physical Review B ◽

10.1103/physrevb.77.113101 ◽

2008 ◽

Vol 77 (11) ◽

Cited By ~ 4

Author(s):

D. J. Singh

Keyword(s):

Electronic Structure ◽

Electronic structure and defect properties of Tl6SeI4: Density functional calculations

Physical Review B ◽

10.1103/physrevb.86.144108 ◽

2012 ◽

Vol 86 (14) ◽

Cited By ~ 25

Author(s):

Koushik Biswas ◽

Mao-Hua Du ◽

David J. Singh

Keyword(s):

Electronic Structure ◽