Zobrazeno 1 - 10
of 12
pro vyhledávání: '"P. R. Tulip"'
Publikováno v:
Crystal Growth & Design. 5:1437-1442
To investigate the merits of crystal structure prediction using ab initio computational techniques, we have used density functional (DFT) methods to investigate the relative stabilities of the four known crystalline phases of glycine and also a range
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c6f20c360cb041cfdfc791653d26315
https://doi.org/10.1021/cg0496235
https://doi.org/10.1021/cg0496235
Publikováno v:
Journal of chemical physics, 2012, Vol.137(2), pp.024701 [Peer Reviewed Journal]
The electronic structure of the single component molecular crystal [Ni(ptdt)2] (ptdt = propylenedithiotetrathiafulvalenedithiolate) is determined at ambient and high pressure using density functional theory. The electronic structure of this crystal i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fac640f11b2de700d2eda0c40a26a2fd
We present an ab-initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker non-local coherent potential approximation. Our formalism is based upon the single-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aff50840461be9e3316c0f3194f497d4
http://arxiv.org/abs/0712.2388
http://arxiv.org/abs/0712.2388
Autor:
P. R. Tulip, Stewart J. Clark
Publikováno v:
Physical Review B. 74
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f844703a5cdc25d46c301cee329065ac
https://doi.org/10.1103/physrevb.74.064301
https://doi.org/10.1103/physrevb.74.064301
Publikováno v:
Physical review B, 2006, Vol.73(4-8), pp.155114 [Peer Reviewed Journal]
The application of variational density functional perturbation theory (DFPT) to lattice dynamics and dielectric properties is discussed within the plane-wave pseudopotential formalism. We derive a method to calculate the linear response of the exchan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c7c0a762cb25f096ea40ce97a79232d
https://doi.org/10.1103/physrevb.73.155114
https://doi.org/10.1103/physrevb.73.155114
Autor:
Stewart J. Clark, P. R. Tulip
Publikováno v:
Physical review B, 2005, Vol.71(19), pp.195117 [Peer Reviewed Journal]
The structural and electronic properties of four L-amino acids alanine, leucine, isoleucine, and valine have been investigated using density functional theory sDFTd and the generalized gradient approximation. Within the crystals, it is found that the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7cf58ba1a6a68ade4d6a098f292e946
http://dro.dur.ac.uk/1403/
http://dro.dur.ac.uk/1403/
Autor:
P. R. Tulip, Stewart J. Clark
Publikováno v:
Journal of chemical physics, 2004, Vol.121(11), pp.5201-5210 [Peer Reviewed Journal]
We calculate polarizability tensors and normal mode frequencies for the amino acids alanine, leucine, isoleucine, and valine using density functional perturbation theory implemented within the plane wave pseudopotential framework. It is found that th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cc8ba5f67d7adfbc17d45f6f6e0aa8f6
http://dro.dur.ac.uk/16107/1/16107.pdf
http://dro.dur.ac.uk/16107/1/16107.pdf
Autor:
Diemo Ködderitzsch, Hubert Ebert, Julie B. Staunton, Alberto Marmodoro, P. R. Tulip, S. Lowitzer
Publikováno v:
EPL (Europhysics Letters). 92:37009
For a class of transition metal materials residual resistivity is observed to decrease when the materials are deformed and short-range order is removed. We investigate this counter-intuitive behavior with an ab initio theoretical study of the residua
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::03d287acbdc8b72673aa656785ab7ed9
https://doi.org/10.1209/0295-5075/92/37009
https://doi.org/10.1209/0295-5075/92/37009
Publikováno v:
Journal of chemical physics, 2005, Vol.123(2), pp.024904 [Peer Reviewed Journal]
We present an ab initio dynamics investigation within a density-functional perturbation theory framework of the properties of the conjugated polymer poly-para-phenylene vinylene (PPV) in both the isolated chain and crystalline states. The calculated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::082df6023ff1acc7663f65c0a6ef0466
https://doi.org/10.1063/1.1955516
https://doi.org/10.1063/1.1955516