An ab initio study of observed and hypothetical polymorphs of glycine
(2005)
Journal Article
Chisholm, J., Motherwell, S., Tulip, P., Parsons, S., & Clark, S. (2005). An ab initio study of observed and hypothetical polymorphs of glycine. Crystal Growth and Design, 5(4), 1437-1442. https://doi.org/10.1021/cg0496235
Outputs (15)
First principles methods using CASTEP (2005)
Journal Article
Clark, S., Segall, M., Pickard, C., Hasnip, P., Probert, M., Refson, K., & Payne, M. (2005). First principles methods using CASTEP. Zeitschrift für Kristallographie - Crystalline Materials, 220(5-6), 567-570. https://doi.org/10.1524/zkri.220.5.567.65075
Effect of high pressure on the crystal structures of polymorphs of glycine (2005)
Journal Article
Dawson, A., Allan, D., Belmonte, S., Clark, S., David, W., McGregor, P., …Sawyer, L. (2005). Effect of high pressure on the crystal structures of polymorphs of glycine. Crystal Growth and Design, 5(4), 1415-1427. https://doi.org/10.1021/cg049716m
[BDTA](2)[Cu(mnt)(2)]: An almost perfect one-dimensional magnetic material (2005)
Journal Article
Staniland, S., Fujita, W., Umezono, Y., Awaga, K., Camp, P., Clark, S., & Robertson, N. (2005). [BDTA](2)[Cu(mnt)(2)]: An almost perfect one-dimensional magnetic material. Inorganic Chemistry, 44(3), 546-551. https://doi.org/10.1021/ic04879%2B
First-principles calculations of 2x2 reconstructions of GaN surfaces (2005)
Presentation / Conference Contribution
Salinero, V., Gibson, M., Brand, S., Clark, S., & Abram, R. (2005, December). First-principles calculations of 2x2 reconstructions of GaN surfaces. Presented at Physics of Semiconductors, Pts A and B Int Union Pure \& Appl Phys; Natl Sci Fdn; AF Off Sci Res; Off Naval Res; Army Res Off; Defense Adv Res Project Agcy; European Off Aerosp Res Dev; Asian Off Aerosp Res \& Dev; Lawrence Berkeley Natl Lab; Natl Inst St, 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
Structural and electronic properties of HgTe quantum dots (2005)
Presentation / Conference Contribution
Clark, S., Wang, X., & Abram, R. (2005, December). Structural and electronic properties of HgTe quantum dots. Presented at Physics of Semiconductors, Pts A and B Int Union Pure \& Appl Phys; Natl Sci Fdn; AF Off Sci Res; Off Naval Res; Army Res Off; Defense Adv Res Project Agcy; European Off Aerosp Res Dev; Asian Off Aerosp Res \& Dev; Lawrence Berkeley Natl Lab; Natl Inst St, 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
Defect energy levels in HfO2 high-dielectric-constant gate oxide (2005)
Journal Article
Xiong, K., Robertson, J., Gibson, M., & Clark, S. (2005). Defect energy levels in HfO2 high-dielectric-constant gate oxide. Applied Physics Letters, 87(18), Article 183505. https://doi.org/10.1063/1.2119425This letter presents calculations of the energy levels of the oxygen vacancy and oxygen interstitial defects in HfO2 using density functional methods that do not need an empirical band gap correction. The levels are aligned to those of the Si channel... Read More about Defect energy levels in HfO2 high-dielectric-constant gate oxide.
L-cysteine-I at 30 K (2005)
Journal Article
Moggach, S., Clark, S., & Parsons, S. (2005). L-cysteine-I at 30 K. Acta crystallographica. Section E, 61(Part 8), O2739-O2742. https://doi.org/10.1107/s1600536805023688
First-principles calculations of 2x2 reconstructions of GaN(0001) surfaces involving N, Al, Ga, In, and as atoms (2005)
Journal Article
Timon, V., Brand, S., Clark, S., Gibson, M., & Abram, R. (2005). First-principles calculations of 2x2 reconstructions of GaN(0001) surfaces involving N, Al, Ga, In, and as atoms. Physical review B, 72(3), https://doi.org/10.1103/physrevb.72.035327The ab initio studies presented here employed a pseudopotential-plane-wave method in order to obtain the minimum-energy configurations of various 22 GaN0001 surfaces involving N, Al, Ga, In, and As atoms. Comparison of the various possible reconstruc... Read More about First-principles calculations of 2x2 reconstructions of GaN(0001) surfaces involving N, Al, Ga, In, and as atoms.
Ab initio dynamics study of poly-para-phenylene vinylene (2005)
Journal Article
Zheng, G., Clark, S., Tulip, P., Brand, S., & Abram, R. (2005). Ab initio dynamics study of poly-para-phenylene vinylene. The Journal of Chemical Physics, 123(2), Article 024904. https://doi.org/10.1063/1.1955516We 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... Read More about Ab initio dynamics study of poly-para-phenylene vinylene.