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Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.

Nature communications

Weinert T, Olieric N, Cheng R, Brünle S, James D, Ozerov D, Gashi D, Vera L, Marsh M, Jaeger K, Dworkowski F, Panepucci E, Basu S, Skopintsev P, Doré AS, Geng T, Cooke RM, Liang M, Prota AE, Panneels V, Nogly P, Ermler U, Schertler G, Hennig M, Steinmetz MO, Wang M, Standfuss J.
PMID: 28912485
Nat Commun. 2017 Sep 14;8(1):542. doi: 10.1038/s41467-017-00630-4.

Historically, room-temperature structure determination was succeeded by cryo-crystallography to mitigate radiation damage. Here, we demonstrate that serial millisecond crystallography at a synchrotron beamline equipped with high-viscosity injector and high frame-rate detector allows typical crystallographic experiments to be performed at...

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Weinert T, Olieric N, Cheng R, et al. Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons. Nat Commun. 2017;8(1):542doi: 10.1038/s41467-017-00630-4.
Weinert, T., Olieric, N., Cheng, R., Brünle, S., James, D., Ozerov, D., Gashi, D., Vera, L., Marsh, M., Jaeger, K., Dworkowski, F., Panepucci, E., Basu, S., Skopintsev, P., Doré, A. S., Geng, T., Cooke, R. M., Liang, M., Prota, A. E., Panneels, V., Nogly, P., Ermler, U., Schertler, G., Hennig, M., Steinmetz, M. O., Wang, M., & Standfuss, J. (2017). Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons. Nature communications, 8(1), 542. https://doi.org/10.1038/s41467-017-00630-4
Weinert, Tobias, et al. "Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons." Nature communications vol. 8,1 (2017): 542. doi: https://doi.org/10.1038/s41467-017-00630-4
Weinert T, Olieric N, Cheng R, Brünle S, James D, Ozerov D, Gashi D, Vera L, Marsh M, Jaeger K, Dworkowski F, Panepucci E, Basu S, Skopintsev P, Doré AS, Geng T, Cooke RM, Liang M, Prota AE, Panneels V, Nogly P, Ermler U, Schertler G, Hennig M, Steinmetz MO, Wang M, Standfuss J. Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons. Nat Commun. 2017 Sep 14;8(1):542. doi: 10.1038/s41467-017-00630-4. PMID: 28912485; PMCID: PMC5599499.
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Incidence and Outcomes of Acute Implant Extrusion Following Anterior Cervical Spine Surgery.

Global spine journal

Smith GA, Pace J, Corriveau M, Lee S, Mroz TE, Nassr A, Fehlings MG, Hart RA, Hilibrand AS, Arnold PM, Bumpass DB, Gokaslan Z, Bydon M, Fogelson JL, Massicotte EM, Riew KD, Steinmetz MP.
PMID: 28451490
Global Spine J. 2017 Apr;7(1):40S-45S. doi: 10.1177/2192568216686752. Epub 2017 Apr 01.

STUDY DESIGN: Multi-institutional retrospective case series of 8887 patients who underwent anterior cervical spine surgery.OBJECTIVE: Anterior decompression from discectomy or corpectomy is not without risk. Surgical morbidity ranges from 9% to 20% and is likely underreported. Little is known...

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Smith GA, Pace J, Corriveau M, et al. Incidence and Outcomes of Acute Implant Extrusion Following Anterior Cervical Spine Surgery. Global Spine J. 2017;7(1):40S-45Sdoi: 10.1177/2192568216686752.
Smith, G. A., Pace, J., Corriveau, M., Lee, S., Mroz, T. E., Nassr, A., Fehlings, M. G., Hart, R. A., Hilibrand, A. S., Arnold, P. M., Bumpass, D. B., Gokaslan, Z., Bydon, M., Fogelson, J. L., Massicotte, E. M., Riew, K. D., & Steinmetz, M. P. (2017). Incidence and Outcomes of Acute Implant Extrusion Following Anterior Cervical Spine Surgery. Global spine journal, 7(1), 40S-45S. https://doi.org/10.1177/2192568216686752
Smith, Gabriel A, et al. "Incidence and Outcomes of Acute Implant Extrusion Following Anterior Cervical Spine Surgery." Global spine journal vol. 7,1 (2017): 40S-45S. doi: https://doi.org/10.1177/2192568216686752
Smith GA, Pace J, Corriveau M, Lee S, Mroz TE, Nassr A, Fehlings MG, Hart RA, Hilibrand AS, Arnold PM, Bumpass DB, Gokaslan Z, Bydon M, Fogelson JL, Massicotte EM, Riew KD, Steinmetz MP. Incidence and Outcomes of Acute Implant Extrusion Following Anterior Cervical Spine Surgery. Global Spine J. 2017 Apr;7(1):40S-45S. doi: 10.1177/2192568216686752. Epub 2017 Apr 01. PMID: 28451490; PMCID: PMC5400179.
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Open-door cervical laminoplasty with preservation of posterior structures.

Global spine journal

Abdullah KG, Yamashita T, Steinmetz MP, Lubelski D, Wang JC, Benzel EC, Mroz TE.
PMID: 24353941
Global Spine J. 2012 Mar;2(1):15-20. doi: 10.1055/s-0032-1307258.

Objective To demonstrate that preservation of all posterior structures during open-door laminoplasty (ODL) is associated with a significant preservation of motion. Methods Fifteen patients underwent cervical ODL by one surgeon for treatment of cervical spondylotic myelopathy. An open-door technique...

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Abdullah KG, Yamashita T, Steinmetz MP, et al. Open-door cervical laminoplasty with preservation of posterior structures. Global Spine J. 2012;2(1):15-20doi: 10.1055/s-0032-1307258.
Abdullah, K. G., Yamashita, T., Steinmetz, M. P., Lubelski, D., Wang, J. C., Benzel, E. C., & Mroz, T. E. (2012). Open-door cervical laminoplasty with preservation of posterior structures. Global spine journal, 2(1), 15-20. https://doi.org/10.1055/s-0032-1307258
Abdullah, Kalil G, et al. "Open-door cervical laminoplasty with preservation of posterior structures." Global spine journal vol. 2,1 (2012): 15-20. doi: https://doi.org/10.1055/s-0032-1307258
Abdullah KG, Yamashita T, Steinmetz MP, Lubelski D, Wang JC, Benzel EC, Mroz TE. Open-door cervical laminoplasty with preservation of posterior structures. Global Spine J. 2012 Mar;2(1):15-20. doi: 10.1055/s-0032-1307258. PMID: 24353941; PMCID: PMC3864484.
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Molecular basis of Kar9-Bim1 complex function during mating and spindle positioning.

Molecular biology of the cell

Manatschal C, Farcas AM, Degen MS, Bayer M, Kumar A, Landgraf C, Volkmer R, Barral Y, Steinmetz MO.
PMID: 27682587
Mol Biol Cell. 2016 Sep 28; doi: 10.1091/mbc.E16-07-0552. Epub 2016 Sep 28.

The Kar9 pathway promotes nuclear fusion during mating and spindle alignment during metaphase in budding yeast. How Kar9 supports the different outcome of these two divergent processes is an open question. Here, we show that three sites in the...

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Manatschal C, Farcas AM, Degen MS, et al. Molecular basis of Kar9-Bim1 complex function during mating and spindle positioning. Mol Biol Cell. 2016;doi: 10.1091/mbc.E16-07-0552.
Manatschal, C., Farcas, A. M., Degen, M. S., Bayer, M., Kumar, A., Landgraf, C., Volkmer, R., Barral, Y., & Steinmetz, M. O. (2016). Molecular basis of Kar9-Bim1 complex function during mating and spindle positioning. Molecular biology of the cell, . https://doi.org/10.1091/mbc.E16-07-0552
Manatschal, Cristina, et al. "Molecular basis of Kar9-Bim1 complex function during mating and spindle positioning." Molecular biology of the cell vol. (2016). doi: https://doi.org/10.1091/mbc.E16-07-0552
Manatschal C, Farcas AM, Degen MS, Bayer M, Kumar A, Landgraf C, Volkmer R, Barral Y, Steinmetz MO. Molecular basis of Kar9-Bim1 complex function during mating and spindle positioning. Mol Biol Cell. 2016 Sep 28; doi: 10.1091/mbc.E16-07-0552. Epub 2016 Sep 28. PMID: 27682587; PMCID: PMC5170556.
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Influence of the effector peptide of MARCKS-related protein on actin polymerization: a kinetic analysis.

Biophysical chemistry

Wohnsland F, Schmitz AA, Steinmetz MO, Aebi U, Vergeres G.
PMID: 10961504
Biophys Chem. 2000 Jul 15;85(2):169-77. doi: 10.1016/s0301-4622(00)00113-7.

The members of the MARCKS protein family, MARCKS (an acronym for myristoylated alanine-rich C kinase substrate) and MARCKS-related protein (MRP), interact with membranes, protein kinase C, and calmodulin via their effector domain, a highly basic segment composed of 24-25...

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Wohnsland F, Schmitz AA, Steinmetz MO, et al. Influence of the effector peptide of MARCKS-related protein on actin polymerization: a kinetic analysis. Biophys Chem. 2000;85(2):169-77doi: 10.1016/s0301-4622(00)00113-7.
Wohnsland, F., Schmitz, A. A., Steinmetz, M. O., Aebi, U., & Vergeres, G. (2000). Influence of the effector peptide of MARCKS-related protein on actin polymerization: a kinetic analysis. Biophysical chemistry, 85(2), 169-77. https://doi.org/10.1016/s0301-4622(00)00113-7
Wohnsland, et al. "Influence of the effector peptide of MARCKS-related protein on actin polymerization: a kinetic analysis." Biophysical chemistry vol. 85,2 (2000): 169-77. doi: https://doi.org/10.1016/s0301-4622(00)00113-7
Wohnsland F, Schmitz AA, Steinmetz MO, Aebi U, Vergeres G. Influence of the effector peptide of MARCKS-related protein on actin polymerization: a kinetic analysis. Biophys Chem. 2000 Jul 15;85(2):169-77. doi: 10.1016/s0301-4622(00)00113-7. PMID: 10961504.
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How to compute isomerization energies of organic molecules with quantum chemical methods.

The Journal of organic chemistry

Grimme S, Steinmetz M, Korth M.
PMID: 17286442
J Org Chem. 2007 Mar 16;72(6):2118-26. doi: 10.1021/jo062446p. Epub 2007 Feb 08.

The reaction energies for 34 typical organic isomerizations including oxygen and nitrogen heteroatoms are investigated with modern quantum chemical methods that have the perspective of also being applicable to large systems. The experimental reaction enthalpies are corrected for vibrational...

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Grimme S, Steinmetz M, Korth M. How to compute isomerization energies of organic molecules with quantum chemical methods. J Org Chem. 2007;72(6):2118-26doi: 10.1021/jo062446p.
Grimme, S., Steinmetz, M., & Korth, M. (2007). How to compute isomerization energies of organic molecules with quantum chemical methods. The Journal of organic chemistry, 72(6), 2118-26. https://doi.org/10.1021/jo062446p
Grimme, Stefan, et al. "How to compute isomerization energies of organic molecules with quantum chemical methods." The Journal of organic chemistry vol. 72,6 (2007): 2118-26. doi: https://doi.org/10.1021/jo062446p
Grimme S, Steinmetz M, Korth M. How to compute isomerization energies of organic molecules with quantum chemical methods. J Org Chem. 2007 Mar 16;72(6):2118-26. doi: 10.1021/jo062446p. Epub 2007 Feb 08. PMID: 17286442.
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Recent pulse width and linewidth measurements on the mode-locked Kr(+)-ion laser.

Applied optics

Steinmetz LL, Bookless WA, Richardson JH.
PMID: 20234487
Appl Opt. 1980 Aug 15;19(16):2663-4. doi: 10.1364/AO.19.002663.

No abstract available.

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Steinmetz LL, Bookless WA, Richardson JH. Recent pulse width and linewidth measurements on the mode-locked Kr(+)-ion laser. Appl Opt. 1980;19(16):2663-4doi: 10.1364/AO.19.002663.
Steinmetz, L. L., Bookless, W. A., & Richardson, J. H. (1980). Recent pulse width and linewidth measurements on the mode-locked Kr(+)-ion laser. Applied optics, 19(16), 2663-4. https://doi.org/10.1364/AO.19.002663
Steinmetz, L L, et al. "Recent pulse width and linewidth measurements on the mode-locked Kr(+)-ion laser." Applied optics vol. 19,16 (1980): 2663-4. doi: https://doi.org/10.1364/AO.19.002663
Steinmetz LL, Bookless WA, Richardson JH. Recent pulse width and linewidth measurements on the mode-locked Kr(+)-ion laser. Appl Opt. 1980 Aug 15;19(16):2663-4. doi: 10.1364/AO.19.002663. PMID: 20234487.
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Synchronous x-ray and radio mode switches: a rapid global transformation of the pulsar magnetosphere.

Science (New York, N.Y.)

Hermsen W, Hessels JW, Kuiper L, van Leeuwen J, Mitra D, de Plaa J, Rankin JM, Stappers BW, Wright GA, Basu R, Alexov A, Coenen T, Grießmeier JM, Hassall TE, Karastergiou A, Keane E, Kondratiev VI, Kramer M, Kuniyoshi M, Noutsos A, Serylak M, Pilia M, Sobey C, Weltevrede P, Zagkouris K, Asgekar A, Avruch IM, Batejat F, Bell ME, Bell MR, Bentum MJ, Bernardi G, Best P, Bîrzan L, Bonafede A, Breitling F, Broderick J, Brüggen M, Butcher HR, Ciardi B, Duscha S, Eislöffel J, Falcke H, Fender R, Ferrari C, Frieswijk W, Garrett MA, de Gasperin F, de Geus E, Gunst AW, Heald G, Hoeft M, Horneffer A, Iacobelli M, Kuper G, Maat P, Macario G, Markoff S, McKean JP, Mevius M, Miller-Jones JC, Morganti R, Munk H, Orrú E, Paas H, Pandey-Pommier M, Pandey VN, Pizzo R, Polatidis AG, Rawlings S, Reich W, Röttgering H, Scaife AM, Schoenmakers A, Shulevski A, Sluman J, Steinmetz M, Tagger M, Tang Y, Tasse C, ter Veen S, Vermeulen R, van de Brink RH, van Weeren RJ, Wijers RA, Wise MW, Wucknitz O, Yatawatta S, Zarka P.
PMID: 23349288
Science. 2013 Jan 25;339(6118):436-9. doi: 10.1126/science.1230960.

Pulsars emit from low-frequency radio waves up to high-energy gamma-rays, generated anywhere from the stellar surface out to the edge of the magnetosphere. Detecting correlated mode changes across the electromagnetic spectrum is therefore key to understanding the physical relationship...

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Hermsen W, Hessels JW, Kuiper L, et al. Synchronous x-ray and radio mode switches: a rapid global transformation of the pulsar magnetosphere. Science. 2013;339(6118):436-9doi: 10.1126/science.1230960.
Hermsen, W., Hessels, J. W., Kuiper, L., van Leeuwen, J., Mitra, D., de Plaa, J., Rankin, J. M., Stappers, B. W., Wright, G. A., Basu, R., Alexov, A., Coenen, T., Grießmeier, J. M., Hassall, T. E., Karastergiou, A., Keane, E., Kondratiev, V. I., Kramer, M., Kuniyoshi, M., Noutsos, A., Serylak, M., Pilia, M., Sobey, C., Weltevrede, P., Zagkouris, K., Asgekar, A., Avruch, I. M., Batejat, F., Bell, M. E., Bell, M. R., Bentum, M. J., Bernardi, G., Best, P., Bîrzan, L., Bonafede, A., Breitling, F., Broderick, J., Brüggen, M., Butcher, H. R., Ciardi, B., Duscha, S., Eislöffel, J., Falcke, H., Fender, R., Ferrari, C., Frieswijk, W., Garrett, M. A., de Gasperin, F., de Geus, E., Gunst, A. W., Heald, G., Hoeft, M., Horneffer, A., Iacobelli, M., Kuper, G., Maat, P., Macario, G., Markoff, S., McKean, J. P., Mevius, M., Miller-Jones, J. C., Morganti, R., Munk, H., Orrú, E., Paas, H., Pandey-Pommier, M., Pandey, V. N., Pizzo, R., Polatidis, A. G., Rawlings, S., Reich, W., Röttgering, H., Scaife, A. M., Schoenmakers, A., Shulevski, A., Sluman, J., Steinmetz, M., Tagger, M., Tang, Y., Tasse, C., ter Veen, S., Vermeulen, R., van de Brink, R. H., van Weeren, R. J., Wijers, R. A., Wise, M. W., Wucknitz, O., Yatawatta, S., & Zarka, P. (2013). Synchronous x-ray and radio mode switches: a rapid global transformation of the pulsar magnetosphere. Science (New York, N.Y.), 339(6118), 436-9. https://doi.org/10.1126/science.1230960
Hermsen, W, et al. "Synchronous x-ray and radio mode switches: a rapid global transformation of the pulsar magnetosphere." Science (New York, N.Y.) vol. 339,6118 (2013): 436-9. doi: https://doi.org/10.1126/science.1230960
Hermsen W, Hessels JW, Kuiper L, van Leeuwen J, Mitra D, de Plaa J, Rankin JM, Stappers BW, Wright GA, Basu R, Alexov A, Coenen T, Grießmeier JM, Hassall TE, Karastergiou A, Keane E, Kondratiev VI, Kramer M, Kuniyoshi M, Noutsos A, Serylak M, Pilia M, Sobey C, Weltevrede P, Zagkouris K, Asgekar A, Avruch IM, Batejat F, Bell ME, Bell MR, Bentum MJ, Bernardi G, Best P, Bîrzan L, Bonafede A, Breitling F, Broderick J, Brüggen M, Butcher HR, Ciardi B, Duscha S, Eislöffel J, Falcke H, Fender R, Ferrari C, Frieswijk W, Garrett MA, de Gasperin F, de Geus E, Gunst AW, Heald G, Hoeft M, Horneffer A, Iacobelli M, Kuper G, Maat P, Macario G, Markoff S, McKean JP, Mevius M, Miller-Jones JC, Morganti R, Munk H, Orrú E, Paas H, Pandey-Pommier M, Pandey VN, Pizzo R, Polatidis AG, Rawlings S, Reich W, Röttgering H, Scaife AM, Schoenmakers A, Shulevski A, Sluman J, Steinmetz M, Tagger M, Tang Y, Tasse C, ter Veen S, Vermeulen R, van de Brink RH, van Weeren RJ, Wijers RA, Wise MW, Wucknitz O, Yatawatta S, Zarka P. Synchronous x-ray and radio mode switches: a rapid global transformation of the pulsar magnetosphere. Science. 2013 Jan 25;339(6118):436-9. doi: 10.1126/science.1230960. PMID: 23349288.
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Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts.

ChemistryOpen

Steinmetz M, Grimme S.
PMID: 24551548
ChemistryOpen. 2013 Jun;2(3):115-24. doi: 10.1002/open.201300012. Epub 2013 Jun 03.

The performance of 23 density functionals, including one LDA, four GGAs, three meta-GGAs, three hybrid GGAs, eight hybrid meta-GGAs, and ten double-hybrid functionals, was investigated for the computation of activation energies of various covalent main-group single bonds by four...

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Steinmetz M, Grimme S. Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts. ChemistryOpen. 2013;2(3):115-24doi: 10.1002/open.201300012.
Steinmetz, M., & Grimme, S. (2013). Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts. ChemistryOpen, 2(3), 115-24. https://doi.org/10.1002/open.201300012
Steinmetz, Marc, and Grimme, Stefan. "Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts." ChemistryOpen vol. 2,3 (2013): 115-24. doi: https://doi.org/10.1002/open.201300012
Steinmetz M, Grimme S. Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts. ChemistryOpen. 2013 Jun;2(3):115-24. doi: 10.1002/open.201300012. Epub 2013 Jun 03. PMID: 24551548; PMCID: PMC3703816.
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Interstellar medium. Pseudo-three-dimensional maps of the diffuse interstellar band at 862 nm.

Science (New York, N.Y.)

Kos J, Zwitter T, Wyse R, Bienaymé O, Binney J, Bland-Hawthorn J, Freeman K, Gibson BK, Gilmore G, Grebel EK, Helmi A, Kordopatis G, Munari U, Navarro J, Parker Q, Reid WA, Seabroke G, Sharma S, Siebert A, Siviero A, Steinmetz M, Watson FG, Williams ME.
PMID: 25124434
Science. 2014 Aug 15;345(6198):791-5. doi: 10.1126/science.1253171.

The diffuse interstellar bands (DIBs) are absorption lines observed in visual and near-infrared spectra of stars. Understanding their origin in the interstellar medium is one of the oldest problems in astronomical spectroscopy, as DIBs have been known since 1922....

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Kos J, Zwitter T, Wyse R, et al. Interstellar medium. Pseudo-three-dimensional maps of the diffuse interstellar band at 862 nm. Science. 2014;345(6198):791-5doi: 10.1126/science.1253171.
Kos, J., Zwitter, T., Wyse, R., Bienaymé, O., Binney, J., Bland-Hawthorn, J., Freeman, K., Gibson, B. K., Gilmore, G., Grebel, E. K., Helmi, A., Kordopatis, G., Munari, U., Navarro, J., Parker, Q., Reid, W. A., Seabroke, G., Sharma, S., Siebert, A., Siviero, A., Steinmetz, M., Watson, F. G., & Williams, M. E. (2014). Interstellar medium. Pseudo-three-dimensional maps of the diffuse interstellar band at 862 nm. Science (New York, N.Y.), 345(6198), 791-5. https://doi.org/10.1126/science.1253171
Kos, Janez, et al. "Interstellar medium. Pseudo-three-dimensional maps of the diffuse interstellar band at 862 nm." Science (New York, N.Y.) vol. 345,6198 (2014): 791-5. doi: https://doi.org/10.1126/science.1253171
Kos J, Zwitter T, Wyse R, Bienaymé O, Binney J, Bland-Hawthorn J, Freeman K, Gibson BK, Gilmore G, Grebel EK, Helmi A, Kordopatis G, Munari U, Navarro J, Parker Q, Reid WA, Seabroke G, Sharma S, Siebert A, Siviero A, Steinmetz M, Watson FG, Williams ME. Interstellar medium. Pseudo-three-dimensional maps of the diffuse interstellar band at 862 nm. Science. 2014 Aug 15;345(6198):791-5. doi: 10.1126/science.1253171. PMID: 25124434.
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The role of T-cell receptor α and β genes in MHC-restricted antigen recognition.

Immunology today

Dembić Z, von Boehmer H, Steinmetz M.
PMID: 25290849
Immunol Today. 1986 Oct;7(10):308-11. doi: 10.1016/0167-5699(86)90068-X.

T cells use α- and β-chain genes, which are organized and diversified by somatic DNA rearrangements much like the immunoglobulin genes, to encode clonally distributed receptor molecules which confer specificity for MHC and antigen. Here Zlatko Dembic and his...

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Dembić Z, von Boehmer H, Steinmetz M. The role of T-cell receptor α and β genes in MHC-restricted antigen recognition. Immunol Today. 1986;7(10):308-11doi: 10.1016/0167-5699(86)90068-X.
Dembić, Z., von Boehmer, H., & Steinmetz, M. (1986). The role of T-cell receptor α and β genes in MHC-restricted antigen recognition. Immunology today, 7(10), 308-11. https://doi.org/10.1016/0167-5699(86)90068-X
Dembić, Z, et al. "The role of T-cell receptor α and β genes in MHC-restricted antigen recognition." Immunology today vol. 7,10 (1986): 308-11. doi: https://doi.org/10.1016/0167-5699(86)90068-X
Dembić Z, von Boehmer H, Steinmetz M. The role of T-cell receptor α and β genes in MHC-restricted antigen recognition. Immunol Today. 1986 Oct;7(10):308-11. doi: 10.1016/0167-5699(86)90068-X. PMID: 25290849.
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Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase.

Physical chemistry chemical physics : PCCP

Grimme S, Steinmetz M.
PMID: 23963317
Phys Chem Chem Phys. 2013 Oct 14;15(38):16031-42. doi: 10.1039/c3cp52293h. Epub 2013 Aug 21.

A benchmark set of 25 rotational constants measured in the gas phase for nine molecules (termed ROT25) was compiled from available experimental data. The medium-sized molecules with 18-35 atoms cover common (bio)organic structure motifs including hydrogen bonding and flexible...

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Grimme S, Steinmetz M. Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase. Phys Chem Chem Phys. 2013;15(38):16031-42doi: 10.1039/c3cp52293h.
Grimme, S., & Steinmetz, M. (2013). Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase. Physical chemistry chemical physics : PCCP, 15(38), 16031-42. https://doi.org/10.1039/c3cp52293h
Grimme, Stefan, and Steinmetz, Marc. "Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase." Physical chemistry chemical physics : PCCP vol. 15,38 (2013): 16031-42. doi: https://doi.org/10.1039/c3cp52293h
Grimme S, Steinmetz M. Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase. Phys Chem Chem Phys. 2013 Oct 14;15(38):16031-42. doi: 10.1039/c3cp52293h. Epub 2013 Aug 21. PMID: 23963317.
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Showing 1 to 12 of 186 entries