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Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles
Authors: Aydin, U.; Ismer, L.; Hickel, T.; Neugebauer, J.
Date of Publication (YYYY-MM-DD): 2012-04-30
Title of Journal: Physical Review B
Volume: 85
Issue / Number: 15
Start Page: 155144-1
End Page: 155144-10
Document Type: Article
ID: 618116.0
Hydrogen embrittlement of steels: An atomistic insight
Authors: Nazarov, R.; Ismer, L.; Hickel, T.; Neugebauer, J.
(Start) Date of Conference/Meeting
(YYYY-MM-DD):
 2012-04-17
Name of Conference/Meeting: PROST 2012 Conference
Place of Conference/Meeting: Moscow, Russia
Document Type: Talk at Event
ID: 619191.0
First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe
Authors: Du, Y. J. A.; Ismer, L.; Rogal, J.; Hickel, T.; Neugebauer, J.; Drautz, R.
Date of Publication (YYYY-MM-DD): 2011-10-31
Title of Journal: Physical Review B
Volume: 84
Issue / Number: 14
Start Page: 144121-1
End Page: 144121-13
Document Type: Article
ID: 581728.0
Ab initio investigation of hydrogen solubility and mobility in steels: Indentification of hydrogen related mechanisms in steels
Authors: Hickel, T.; Ismer, L.; Nazarov, R.; von Pezold, J.; Friák, M.; Neugebauer, J.
(Start) Date of Conference/Meeting
(YYYY-MM-DD):
 2011-09-28
Name of Conference/Meeting: Steel Hydrogen Conference
Place of Conference/Meeting: Gent, Belgium
Document Type: Talk at Event
ID: 575652.0
Identification of hydrogen related mechanisms in steels using ab initio methods
Authors: Hickel, T.; Nazarov, R.; von Pezold, J.; Friák, M.; Neugebauer, J.; Ismer, L.
Name of Conference/Meeting: Proceedings of Steel Hydrogen Conference
Start Page: 89
End Page: 98
Document Type: Conference-Paper
ID: 575655.0
A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix
Authors: Ismer, L.; Ireta, J.; Neugebauer, J.
Date of Publication (YYYY-MM-DD): 2011-08-28
Title of Journal: Journal of Chemical Physics
Volume: 135
Issue / Number: 8
Start Page: 084122-1
End Page: 084122-7
Document Type: Article
ID: 626158.0
The object-oriented DFT program library S/PHI/nX
Authors: Boeck, S.; Freysoldt, C.; Dick, A.; Ismer, L.; Neugebauer, J.
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Computer Physics Communications
Volume: 182
Start Page: 543
End Page: 554
Document Type: Article
ID: 443403.1
Chemical trends of the solution enthalpy of dilute hydrogen in 3d transition metals, derived from first principles
Authors: Aydin, U.; Ismer, L.; Hickel, T.; Neugebauer, J.
(Start) Date of Event
(YYYY-MM-DD):
 2010-06-28
Name of Conference/Meeting: Summer School: Computational Materials Science
Document Type: Poster
ID: 498777.0
Ab initio concepts for an efficient and accurate determination of thermodynamic properties up to the melting point
Authors: Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.
(Start) Date of Conference/Meeting
(YYYY-MM-DD):
 2010-05-23
Name of Conference/Meeting: Calphad XXXIX
Place of Conference/Meeting: Jeju Island, South Korea
Document Type: Talk at Event
ID: 491019.0
Computing Ab Initio Free Energy Contributions of Point Defects
Authors: Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.
(Start) Date of Conference/Meeting
(YYYY-MM-DD):
 2010-03-21
Name of Conference/Meeting: DPG Frühjahrstagung 2010
Place of Conference/Meeting: Regensburg, Germany
Document Type: Talk at Event
ID: 491018.0
Entries: 1-10  
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