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Reproducibility in density functional theory calculations of solids.

Science (New York, N.Y.)

Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S.
PMID: 27013736
Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of...

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Lejaeghere K, Bihlmayer G, Björkman T, et al. Reproducibility in density functional theory calculations of solids. Science. 2016;351(6280):aad3000doi: 10.1126/science.aad3000.
Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Dułak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Grånäs, O., Gross, E. K., Gulans, A., Gygi, F., Hamann, D. R., Hasnip, P. J., Holzwarth, N. A., Iuşan, D., Jochym, D. B., Jollet, F., Jones, D., Kresse, G., Koepernik, K., Küçükbenli, E., Kvashnin, Y. O., Locht, I. L., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordström, L., Ozaki, T., Paulatto, L., Pickard, C. J., Poelmans, W., Probert, M. I., Refson, K., Richter, M., Rignanese, G. M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, S., Tavazza, F., Thunström, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M. J., Van Speybroeck, V., Wills, J. M., Yates, J. R., Zhang, G. X., & Cottenier, S. (2016). Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.), 351(6280), aad3000. https://doi.org/10.1126/science.aad3000
Lejaeghere, Kurt, et al. "Reproducibility in density functional theory calculations of solids." Science (New York, N.Y.) vol. 351,6280 (2016): aad3000. doi: https://doi.org/10.1126/science.aad3000
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S. Reproducibility in density functional theory calculations of solids. Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000. PMID: 27013736.
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Emergence of crystal-like atomic dynamics in glasses at the nanometer scale.

Physical review letters

Baldi G, Zanatta M, Gilioli E, Milman V, Refson K, Wehinger B, Winkler B, Fontana A, Monaco G.
PMID: 23683216
Phys Rev Lett. 2013 May 03;110(18):185503. doi: 10.1103/PhysRevLett.110.185503. Epub 2013 May 01.

The vibrational dynamics of a permanently densified silica glass is compared to the one of an α-quartz polycrystal, the silica polymorph of the same density and local structure. The combined use of inelastic x-ray scattering experiments and ab initio...

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Baldi G, Zanatta M, Gilioli E, et al. Emergence of crystal-like atomic dynamics in glasses at the nanometer scale. Phys Rev Lett. 2013;110(18):185503doi: 10.1103/PhysRevLett.110.185503.
Baldi, G., Zanatta, M., Gilioli, E., Milman, V., Refson, K., Wehinger, B., Winkler, B., Fontana, A., & Monaco, G. (2013). Emergence of crystal-like atomic dynamics in glasses at the nanometer scale. Physical review letters, 110(18), 185503. https://doi.org/10.1103/PhysRevLett.110.185503
Baldi, G, et al. "Emergence of crystal-like atomic dynamics in glasses at the nanometer scale." Physical review letters vol. 110,18 (2013): 185503. doi: https://doi.org/10.1103/PhysRevLett.110.185503
Baldi G, Zanatta M, Gilioli E, Milman V, Refson K, Wehinger B, Winkler B, Fontana A, Monaco G. Emergence of crystal-like atomic dynamics in glasses at the nanometer scale. Phys Rev Lett. 2013 May 03;110(18):185503. doi: 10.1103/PhysRevLett.110.185503. Epub 2013 May 01. PMID: 23683216.
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Identification of Epstein-Barr Virus Replication Proteins in Burkitt's Lymphoma Cells.

Pathogens (Basel, Switzerland)

Traylen C, Ramasubramanyan S, Zuo J, Rowe M, Almohammad R, Heesom K, Sweet SM, Matthews DA, Sinclair AJ.
PMID: 26529022
Pathogens. 2015 Oct 29;4(4):739-51. doi: 10.3390/pathogens4040739.

The working model to describe the mechanisms used to replicate the cancer-associated virus Epstein-Barr virus (EBV) is partly derived from comparisons with other members of the Herpes virus family. Many genes within the EBV genome are homologous across the...

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Traylen C, Ramasubramanyan S, Zuo J, et al. Identification of Epstein-Barr Virus Replication Proteins in Burkitt's Lymphoma Cells. Pathogens. 2015;4(4):739-51doi: 10.3390/pathogens4040739.
Traylen, C., Ramasubramanyan, S., Zuo, J., Rowe, M., Almohammad, R., Heesom, K., Sweet, S. M., Matthews, D. A., & Sinclair, A. J. (2015). Identification of Epstein-Barr Virus Replication Proteins in Burkitt's Lymphoma Cells. Pathogens (Basel, Switzerland), 4(4), 739-51. https://doi.org/10.3390/pathogens4040739
Traylen, Chris, et al. "Identification of Epstein-Barr Virus Replication Proteins in Burkitt's Lymphoma Cells." Pathogens (Basel, Switzerland) vol. 4,4 (2015): 739-51. doi: https://doi.org/10.3390/pathogens4040739
Traylen C, Ramasubramanyan S, Zuo J, Rowe M, Almohammad R, Heesom K, Sweet SM, Matthews DA, Sinclair AJ. Identification of Epstein-Barr Virus Replication Proteins in Burkitt's Lymphoma Cells. Pathogens. 2015 Oct 29;4(4):739-51. doi: 10.3390/pathogens4040739. PMID: 26529022; PMCID: PMC4693162.
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Earth science. Core beliefs.

Nature

Jephcoat A, Refson K.
PMID: 11544508
Nature. 2001 Sep 06;413(6851):27, 29-30. doi: 10.1038/35092650.

No abstract available.

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Jephcoat A, Refson K. Earth science. Core beliefs. Nature. 2001;413(6851):27, 29-30doi: 10.1038/35092650.
Jephcoat, A., & Refson, K. (2001). Earth science. Core beliefs. Nature, 413(6851), 27, 29-30. https://doi.org/10.1038/35092650
Jephcoat, A, and Refson, K. "Earth science. Core beliefs." Nature vol. 413,6851 (2001): 27, 29-30. doi: https://doi.org/10.1038/35092650
Jephcoat A, Refson K. Earth science. Core beliefs. Nature. 2001 Sep 06;413(6851):27, 29-30. doi: 10.1038/35092650. PMID: 11544508.
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Spectroscopic and ab initio characterization of the [ReH9]2- ion.

Inorganic chemistry

Parker SF, Refson K, Williams KP, Braden DA, Hudson BS, Yvon K.
PMID: 17173454
Inorg Chem. 2006 Dec 25;45(26):10951-7. doi: 10.1021/ic0611894.

The dynamics and bonding of the hydrido complex Ba[ReH9], containing the D3h face-capped trigonal prismatic [ReH9]2- ion, have been investigated by vibrational spectroscopy and density functional theory (DFT). The combination of infrared, Raman, and inelastic neutron-scattering (INS) spectroscopies has...

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Parker SF, Refson K, Williams KP, et al. Spectroscopic and ab initio characterization of the [ReH9]2- ion. Inorg Chem. 2006;45(26):10951-7doi: 10.1021/ic0611894.
Parker, S. F., Refson, K., Williams, K. P., Braden, D. A., Hudson, B. S., & Yvon, K. (2006). Spectroscopic and ab initio characterization of the [ReH9]2- ion. Inorganic chemistry, 45(26), 10951-7. https://doi.org/10.1021/ic0611894
Parker, Stewart F, et al. "Spectroscopic and ab initio characterization of the [ReH9]2- ion." Inorganic chemistry vol. 45,26 (2006): 10951-7. doi: https://doi.org/10.1021/ic0611894
Parker SF, Refson K, Williams KP, Braden DA, Hudson BS, Yvon K. Spectroscopic and ab initio characterization of the [ReH9]2- ion. Inorg Chem. 2006 Dec 25;45(26):10951-7. doi: 10.1021/ic0611894. PMID: 17173454.
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Improved design of nasogastric feeding tubes.

Clinical nutrition (Edinburgh, Scotland)

Rees RG, Attrill H, Quinn D, Silk DB.
PMID: 16831771
Clin Nutr. 1986 Nov;5(4):203-7. doi: 10.1016/0261-5614(86)90026-9.

Disappointed with the overall performance of weighted and unweighted nasogastric feeding tubes, a design programme was initiated which resulted in the development of two new nasogastric tubes, one weighted and one unweighted. The tubes were manufactured with polyurethane rather...

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Rees RG, Attrill H, Quinn D, et al. Improved design of nasogastric feeding tubes. Clin Nutr. 1986;5(4):203-7doi: 10.1016/0261-5614(86)90026-9.
Rees, R. G., Attrill, H., Quinn, D., & Silk, D. B. (1986). Improved design of nasogastric feeding tubes. Clinical nutrition (Edinburgh, Scotland), 5(4), 203-7. https://doi.org/10.1016/0261-5614(86)90026-9
Rees, R G, et al. "Improved design of nasogastric feeding tubes." Clinical nutrition (Edinburgh, Scotland) vol. 5,4 (1986): 203-7. doi: https://doi.org/10.1016/0261-5614(86)90026-9
Rees RG, Attrill H, Quinn D, Silk DB. Improved design of nasogastric feeding tubes. Clin Nutr. 1986 Nov;5(4):203-7. doi: 10.1016/0261-5614(86)90026-9. PMID: 16831771.
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7 g weighted versus unweighted polyurethane nasoenteral tubes--spontaneous transpyloric passage and clinical performance: a controlled randomised trial.

Clinical nutrition (Edinburgh, Scotland)

Payne-James JJ, Rees RG, Doherty J, Silk DB.
PMID: 16837341
Clin Nutr. 1990 Apr;9(2):109-12. doi: 10.1016/0261-5614(90)90062-w.

A proportion of patients requiring enteral nutrition is at increased risk of regurgitation or pulmonary aspiration of enteral diet as a result of gastric atony or paresis. The positioning of the distal end of an enteral feeding tube beyond...

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Payne-James JJ, Rees RG, Doherty J, et al. 7 g weighted versus unweighted polyurethane nasoenteral tubes--spontaneous transpyloric passage and clinical performance: a controlled randomised trial. Clin Nutr. 1990;9(2):109-12doi: 10.1016/0261-5614(90)90062-w.
Payne-James, J. J., Rees, R. G., Doherty, J., & Silk, D. B. (1990). 7 g weighted versus unweighted polyurethane nasoenteral tubes--spontaneous transpyloric passage and clinical performance: a controlled randomised trial. Clinical nutrition (Edinburgh, Scotland), 9(2), 109-12. https://doi.org/10.1016/0261-5614(90)90062-w
Payne-James, J J, et al. "7 g weighted versus unweighted polyurethane nasoenteral tubes--spontaneous transpyloric passage and clinical performance: a controlled randomised trial." Clinical nutrition (Edinburgh, Scotland) vol. 9,2 (1990): 109-12. doi: https://doi.org/10.1016/0261-5614(90)90062-w
Payne-James JJ, Rees RG, Doherty J, Silk DB. 7 g weighted versus unweighted polyurethane nasoenteral tubes--spontaneous transpyloric passage and clinical performance: a controlled randomised trial. Clin Nutr. 1990 Apr;9(2):109-12. doi: 10.1016/0261-5614(90)90062-w. PMID: 16837341.
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Quantum delocalization of molecular hydrogen in alkali-graphite intercalates.

Physical review letters

Lovell A, Fernandez-Alonso F, Skipper NT, Refson K, Bennington SM, Parker SF.
PMID: 18851392
Phys Rev Lett. 2008 Sep 19;101(12):126101. doi: 10.1103/PhysRevLett.101.126101. Epub 2008 Sep 18.

The adsorption of molecular hydrogen (H2) in the graphite intercalation compound KC24 is studied both experimentally and theoretically. High-resolution inelastic neutron data show spectral features consistent with a strong pinning of H2 along a single axis. First-principles calculations provide...

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Lovell A, Fernandez-Alonso F, Skipper NT, et al. Quantum delocalization of molecular hydrogen in alkali-graphite intercalates. Phys Rev Lett. 2008;101(12):126101doi: 10.1103/PhysRevLett.101.126101.
Lovell, A., Fernandez-Alonso, F., Skipper, N. T., Refson, K., Bennington, S. M., & Parker, S. F. (2008). Quantum delocalization of molecular hydrogen in alkali-graphite intercalates. Physical review letters, 101(12), 126101. https://doi.org/10.1103/PhysRevLett.101.126101
Lovell, Arthur, et al. "Quantum delocalization of molecular hydrogen in alkali-graphite intercalates." Physical review letters vol. 101,12 (2008): 126101. doi: https://doi.org/10.1103/PhysRevLett.101.126101
Lovell A, Fernandez-Alonso F, Skipper NT, Refson K, Bennington SM, Parker SF. Quantum delocalization of molecular hydrogen in alkali-graphite intercalates. Phys Rev Lett. 2008 Sep 19;101(12):126101. doi: 10.1103/PhysRevLett.101.126101. Epub 2008 Sep 18. PMID: 18851392.
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Strong physisorption site for H2 in K- and Li-doped porous carbons.

The Journal of chemical physics

Pellenq RJ, Marinelli F, Fuhr JD, Fernandez-Alonso F, Refson K.
PMID: 19071933
J Chem Phys. 2008 Dec 14;129(22):224701. doi: 10.1063/1.3037211.

Molecular hydrogen adsorption between two Li, K-doped coronene molecules (taken as local environment of carbon microporous materials) is studied by first-principles DFT-B3LYP calculations. These cluster calculations are complemented with periodic DFT-LDA/GGA calculations on extended Li- and K-doped structures. In...

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Pellenq RJ, Marinelli F, Fuhr JD, et al. Strong physisorption site for H2 in K- and Li-doped porous carbons. J Chem Phys. 2008;129(22):224701doi: 10.1063/1.3037211.
Pellenq, R. J., Marinelli, F., Fuhr, J. D., Fernandez-Alonso, F., & Refson, K. (2008). Strong physisorption site for H2 in K- and Li-doped porous carbons. The Journal of chemical physics, 129(22), 224701. https://doi.org/10.1063/1.3037211
Pellenq, Roland J-M, et al. "Strong physisorption site for H2 in K- and Li-doped porous carbons." The Journal of chemical physics vol. 129,22 (2008): 224701. doi: https://doi.org/10.1063/1.3037211
Pellenq RJ, Marinelli F, Fuhr JD, Fernandez-Alonso F, Refson K. Strong physisorption site for H2 in K- and Li-doped porous carbons. J Chem Phys. 2008 Dec 14;129(22):224701. doi: 10.1063/1.3037211. PMID: 19071933.
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Shift-invariant interpattern association neural network.

Applied optics

Uang CM, Yin S, Andres P, Reeser W, Yu FT.
PMID: 20885557
Appl Opt. 1994 Apr 10;33(11):2147-51. doi: 10.1364/AO.33.002147.

A shift-invariant neural network that uses the translation-invariant property of the modulus Fourier spectra with the heteroassociation interpattern association memory is proposed. A binary encoding of a spectral sampling of the training set is used to preserve the main...

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Uang CM, Yin S, Andres P, et al. Shift-invariant interpattern association neural network. Appl Opt. 1994;33(11):2147-51doi: 10.1364/AO.33.002147.
Uang, C. M., Yin, S., Andres, P., Reeser, W., & Yu, F. T. (1994). Shift-invariant interpattern association neural network. Applied optics, 33(11), 2147-51. https://doi.org/10.1364/AO.33.002147
Uang, C M, et al. "Shift-invariant interpattern association neural network." Applied optics vol. 33,11 (1994): 2147-51. doi: https://doi.org/10.1364/AO.33.002147
Uang CM, Yin S, Andres P, Reeser W, Yu FT. Shift-invariant interpattern association neural network. Appl Opt. 1994 Apr 10;33(11):2147-51. doi: 10.1364/AO.33.002147. PMID: 20885557.
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THE EFFECTS OF VARIOUS TYPES OF PENICILLIN INJECTED INTO THE VITREOUS.

The British journal of ophthalmology

Gardiner PA, Michaelson IC, Rees RJ, Robson JM.
PMID: 18170514
Br J Ophthalmol. 1948 Oct;32(10):768-75.

No abstract available.

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Gardiner PA, Michaelson IC, Rees RJ, et al. THE EFFECTS OF VARIOUS TYPES OF PENICILLIN INJECTED INTO THE VITREOUS. Br J Ophthalmol. 1948;32(10):768-75
Gardiner, P. A., Michaelson, I. C., Rees, R. J., & Robson, J. M. (1948). THE EFFECTS OF VARIOUS TYPES OF PENICILLIN INJECTED INTO THE VITREOUS. The British journal of ophthalmology, 32(10), 768-75.
Gardiner, P A, et al. "THE EFFECTS OF VARIOUS TYPES OF PENICILLIN INJECTED INTO THE VITREOUS." The British journal of ophthalmology vol. 32,10 (1948): 768-75.
Gardiner PA, Michaelson IC, Rees RJ, Robson JM. THE EFFECTS OF VARIOUS TYPES OF PENICILLIN INJECTED INTO THE VITREOUS. Br J Ophthalmol. 1948 Oct;32(10):768-75. PMID: 18170514; PMCID: PMC510866.
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Influence of deuteration on lithium acetate dihydrate studied by inelastic X-ray scattering, density functional theory, thermal expansion, elastic and thermodynamic measurements.

Dalton transactions (Cambridge, England : 2003)

Winkler B, Haussühl E, Bauer JD, Schröder F, Refson K, Milman V, Hennion B, Bossak A, Krisch M.
PMID: 21258673
Dalton Trans. 2011 Feb 28;40(8):1737-42. doi: 10.1039/c0dt01302a. Epub 2011 Jan 21.

The influence of deuteration on the properties of lithium acetate dihydrate has been investigated by thermal expansion measurements, ultrasound spectroscopy and calorimetry. Inelastic X-ray scattering has been employed to investigate if the low temperature structural phase transition can be...

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Winkler B, Haussühl E, Bauer JD, et al. Influence of deuteration on lithium acetate dihydrate studied by inelastic X-ray scattering, density functional theory, thermal expansion, elastic and thermodynamic measurements. Dalton Trans. 2011;40(8):1737-42doi: 10.1039/c0dt01302a.
Winkler, B., Haussühl, E., Bauer, J. D., Schröder, F., Refson, K., Milman, V., Hennion, B., Bossak, A., & Krisch, M. (2011). Influence of deuteration on lithium acetate dihydrate studied by inelastic X-ray scattering, density functional theory, thermal expansion, elastic and thermodynamic measurements. Dalton transactions (Cambridge, England : 2003), 40(8), 1737-42. https://doi.org/10.1039/c0dt01302a
Winkler, B, et al. "Influence of deuteration on lithium acetate dihydrate studied by inelastic X-ray scattering, density functional theory, thermal expansion, elastic and thermodynamic measurements." Dalton transactions (Cambridge, England : 2003) vol. 40,8 (2011): 1737-42. doi: https://doi.org/10.1039/c0dt01302a
Winkler B, Haussühl E, Bauer JD, Schröder F, Refson K, Milman V, Hennion B, Bossak A, Krisch M. Influence of deuteration on lithium acetate dihydrate studied by inelastic X-ray scattering, density functional theory, thermal expansion, elastic and thermodynamic measurements. Dalton Trans. 2011 Feb 28;40(8):1737-42. doi: 10.1039/c0dt01302a. Epub 2011 Jan 21. PMID: 21258673.
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Showing 1 to 12 of 155 entries