Ab Initio Calculation of Surface Thermochemistry for Popular Solid Transition Metal-Based Species

ACS Omega ◽

10.1021/acsomega.1c02178 ◽

2021 ◽

Author(s):

Muhammad Fahad Arshad ◽

Ling-Nan Wu ◽

Achraf El Kasmi ◽

Wu Qin ◽

Zhen-Yu Tian

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Ab Initio Calculation

Download Full-text

Ab-initio calculation of the heat of formation in the metallic transition metal monoxides

Solid State Communications ◽

10.1016/0038-1098(82)90867-5 ◽

1982 ◽

Vol 44 (3) ◽

pp. 339-343 ◽

Cited By ~ 3

Author(s):

C. Sommers ◽

D.K. Ray

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Ab Initio Calculation ◽

Heat Of Formation

Download Full-text

Ab initio calculation of the intrinsic magnetic properties of rare-earth-transition-metal intermetallics

Journal of Magnetism and Magnetic Materials ◽

10.1016/0304-8853(94)00772-1 ◽

1995 ◽

Vol 140-144 ◽

pp. 851-852 ◽

Cited By ~ 5

Author(s):

K. Hummler ◽

M. Liebs ◽

T. Beuerle ◽

P. Übele ◽

M. Fähnle

Keyword(s):

Magnetic Properties ◽

Rare Earth ◽

Transition Metal ◽

Ab Initio ◽

Ab Initio Calculation

Download Full-text

On the ab-initio calculation ofd-d spectra in transition metal compounds: The importance of relaxed charge transfer states

International Journal of Quantum Chemistry ◽

10.1002/qua.560340869 ◽

1988 ◽

Vol 34 (S22) ◽

pp. 679-696 ◽

Cited By ~ 29

Author(s):

G. J. M. Janssen ◽

W. C. Nieuwpoort

Keyword(s):

Charge Transfer ◽

Transition Metal ◽

Ab Initio ◽

Ab Initio Calculation ◽

Transition Metal Compounds ◽

Metal Compounds

Download Full-text

Ab initio calculation of thermodynamic data and phase diagram of binary transition metal based alloys

Journal of Phase Equilibria ◽

10.1007/bf02669223 ◽

1994 ◽

Vol 15 (3) ◽

pp. 330-338 ◽

Cited By ~ 4

Author(s):

C. Colinet ◽

A. Pasturel

Keyword(s):

Phase Diagram ◽

Transition Metal ◽

Ab Initio ◽

Thermodynamic Data ◽

Ab Initio Calculation

Download Full-text

Ab-initio calculation of the effective exchange couplings in rare-earth—transition-metal intermetallics

Journal of Magnetism and Magnetic Materials ◽

10.1016/0304-8853(93)90120-q ◽

1993 ◽

Vol 124 (3) ◽

pp. 239-242 ◽

Cited By ~ 37

Author(s):

M. Liebs ◽

K. Hummler ◽

M. Fähnle

Keyword(s):

Rare Earth ◽

Transition Metal ◽

Ab Initio ◽

Ab Initio Calculation ◽

Effective Exchange

Download Full-text

AB Initio Calculation of Electronic Transitions in Transition Metal Complexes

Understanding Molecular Properties ◽

10.1007/978-94-009-3781-9_6 ◽

1987 ◽

pp. 95-110 ◽

Cited By ~ 1

Author(s):

Helge Johansen

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Transition Metal Complexes ◽

Ab Initio Calculation ◽

Electronic Transitions

Download Full-text

Ab initio calculation of the intercalation voltage of lithium-transition-metal oxide electrodes for rechargeable batteries

Journal of Power Sources ◽

10.1016/s0378-7753(96)02638-9 ◽

1997 ◽

Vol 68 (2) ◽

pp. 664-668 ◽

Cited By ~ 148

Author(s):

M.K. Aydinol ◽

A.F. Kohan ◽

G. Ceder

Keyword(s):

Transition Metal ◽

Metal Oxide ◽

Ab Initio ◽

Ab Initio Calculation ◽

Transition Metal Oxide ◽

Rechargeable Batteries ◽

Oxide Electrodes

Download Full-text

Ab Initio Calculation of Redox Potentials in Transition Metal Complexes

ECS Meeting Abstracts ◽

10.1149/ma2011-01/41/1896 ◽

2011 ◽

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Transition Metal Complexes ◽

Ab Initio Calculation ◽

Redox Potentials

Download Full-text

The minimal supercells approach for ab-initio calculation in 2D alloying transition metal dichalcoginides with special quasi-random structure

Materials Research Express ◽

10.1088/2053-1591/aba84e ◽

2020 ◽

Vol 7 (8) ◽

pp. 086502

Author(s):

P Tsuppayakorn-aek ◽

W Pungtrakool ◽

U Pinsook ◽

T Bovornratanaraks

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Ab Initio Calculation ◽

Random Structure

Download Full-text

Ab initio calculation of surface core-level shifts for transition metal surfaces

Surface Science ◽

10.1016/0039-6028(94)91518-0 ◽

1994 ◽

Vol 307-309 ◽

pp. 933-935 ◽

Cited By ~ 7

Author(s):

D. Hennig ◽

M. Methfessel ◽

M. Scheffler

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Ab Initio Calculation ◽

Metal Surfaces ◽

Core Level ◽

Transition Metal Surfaces ◽

Level Shifts

Download Full-text