E-LIB Suche - Ergebnisse für: Bylaska, E. J.

1

NWChem: Past, present, and future:

Aprà, E. ; Bylaska, E. J. ; de Jong, W. A....
The Journal of Chemical Physics. 152 (2020) 18 - p. , 2020

Link: https://doi.org/10.1063/..

2

NWChem: scalable parallel computational chemistry:

van Dam, H.J.J. ; de Jong, W.A. ; Bylaska, E....
WIREs Computational Molecular Science. 1 (2011) 6 - p. 888-894 , 2011

Link: https://doi.org/10.1002/..

3

NWChem: A comprehensive and scalable open-source solution f..:

Valiev, M. ; Bylaska, E.J. ; Govind, N....
Computer Physics Communications. 181 (2010) 9 - p. 1477-1489 , 2010

Link: https://doi.org/10.1016/..

4

Ab Initio atomic simulations of antisite pair recovery in c..:

Gao, F. ; Du, J. ; Bylaska, E. J...
Applied Physics Letters. 90 (2007) 22 - p. , 2007

Link: https://doi.org/10.1063/..

5

Wannier orbitals and bonding properties of interstitial and..:

Gao, F. ; Bylaska, E. J. ; El-Azab, A..
Applied Physics Letters. 85 (2004) 23 - p. 5565-5567 , 2004

Link: https://doi.org/10.1063/..

6

Calculations of the electronic structure of 3d transition m..:

Valiev, M. ; Bylaska, E. J. ; Weare, J. H.
The Journal of Chemical Physics. 119 (2003) 12 - p. 5955-5964 , 2003

Link: https://doi.org/10.1063/..

7

Ab initio molecular dynamics simulations of aluminum ion so..:

Lubin, M.I. ; Bylaska, E.J. ; Weare, J.H.
Chemical Physics Letters. 322 (2000) 6 - p. 447-453 , 2000

Link: https://doi.org/10.1016/..

8

NWChem:

Aprà, E ; Bylaska, E. J ; de Jong, W. A...
The Journal of chemical physics. , 2020

Link: https://aaltodoc.aalto.f..

9

NWChem: Past, present, and future:

Aprà, E ; Bylaska, E. J ; de Jong, W. A.
The Journal of chemical physics. , 2020

Link: http://hdl.handle.net/10..

10

NWChem: Past, Present, and Future:

Aprà, E ; Bylaska, E. J ; de Jong, W. A...
http://arxiv.org/abs/2004.12023. , 2020

Link: http://arxiv.org/abs/200..

11

NWChem:past, present, and future:

Aprà, E ; Bylaska, E. J ; de Jong, W. A...
Aprà , E , Bylaska , E J , de Jong , W A , Govind , N , Kowalski , K , Straatsma , T P , Valiev , M , van Dam , H J J , Alexeev , Y , Anchell , J , Anisimov , V , Aquino , F W , Atta-Fynn , R , Autschbach , J , Bauman , N P , Becca , J C , Bernholdt , D E , Bhaskaran-Nair , K , Bogatko , S , Borowski , P , Boschen , J , Brabec , J , Bruner , A , Cauët , E , Chen , Y , Chuev , G N , Cramer , C J , Daily , J , Deegan , M J O , Dunning , T H , Dupuis , M , Dyall , K G , Fann , G I , Fischer , S A , Fonari , A , Früchtl , H , Gagliardi , L , Garza , J , Gawande , N , Ghosh , S , Glaesemann , K , Götz , A W , Hammond , J , Helms , V , Hermes , E D , Hirao , K , Hirata , S , Jacquelin , M , Jensen , L , Johnson , B G , Jónsson , H , Kendall , R A , Klemm , M , Kobayashi , R , Konkov , V , Krishnamoorthy , S , Krishnan , M , Lin , Z , Lins , R D , Littlefield , R J , Logsdail , A J , Lopata , K , Ma , W , Marenich , A V , Martin del Campo , J , Mejia-Rodr.... , 2020

Link: https://risweb.st-andrew..

12

NWChem: A Comprehensive and Scalable Open-Source Solution f..:

Valiev, M ; Bylaska, E. J ; Govind, N...
https://zenodo.org/record/1258869. , 2010

Link: https://zenodo.org/recor..

13

Scalable Parallel Numerical Methods and Software Tools for ..:

Bylaska, E ; Khon, S ; Baden, S...
http://arxiv.org/abs/mtrl-th/9412005. , 1994

Link: http://arxiv.org/abs/mtr..

14

Reduction of 1,2,3-trichloropropane (TCP): pathways and mec..:

Torralba-Sanchez, Tifany L. ; Bylaska, Eric J. ; Salter-Blanc, Alexandra J....
Environmental Science: Processes & Impacts. 22 (2020) 3 - p. 606-616 , 2020

Link: https://doi.org/10.1039/..

15

Using Atom Dynamics to Map the Defect Structure Around an I..:

Ilton, Eugene S. ; Kovarik, Libor ; Nakouzi, Elias...
The Journal of Physical Chemistry Letters. 11 (2020) 24 - p. 10396-10400 , 2020

Link: https://doi.org/10.1021/..