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Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies.

Journal of chemical theory and computation

Hansen K, Montavon G, Biegler F, Fazli S, Rupp M, Scheffler M, von Lilienfeld OA, Tkatchenko A, Müller KR.
PMID: 26584096
J Chem Theory Comput. 2013 Aug 13;9(8):3404-19. doi: 10.1021/ct400195d. Epub 2013 Jul 30.

The accurate and reliable prediction of properties of molecules typically requires computationally intensive quantum-chemical calculations. Recently, machine learning techniques applied to ab initio calculations have been proposed as an efficient approach for describing the energies of molecules in their...

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Hansen K, Montavon G, Biegler F, et al. Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. J Chem Theory Comput. 2013;9(8):3404-19doi: 10.1021/ct400195d.
Hansen, K., Montavon, G., Biegler, F., Fazli, S., Rupp, M., Scheffler, M., von Lilienfeld, O. A., Tkatchenko, A., & Müller, K. R. (2013). Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of chemical theory and computation, 9(8), 3404-19. https://doi.org/10.1021/ct400195d
Hansen, Katja, et al. "Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies." Journal of chemical theory and computation vol. 9,8 (2013): 3404-19. doi: https://doi.org/10.1021/ct400195d
Hansen K, Montavon G, Biegler F, Fazli S, Rupp M, Scheffler M, von Lilienfeld OA, Tkatchenko A, Müller KR. Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. J Chem Theory Comput. 2013 Aug 13;9(8):3404-19. doi: 10.1021/ct400195d. Epub 2013 Jul 30. PMID: 26584096.
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Precise isotope-ratio measurements of lead species by capillary gas chromatography hyphenated to hexapole Multicollector ICP-MS.

Fresenius' journal of analytical chemistry

Krupp EM, Pécheyran C, Meffan-Main S, Donard OF.
PMID: 11496989
Fresenius J Anal Chem. 2001 Jul;370(5):573-80. doi: 10.1007/s002160100778.

The precision and accuracy of lead isotope-ratio determination on a short transient signal has been assessed by coupling capillary gas chromatography to the Isoprobe (Micromass, UK), a single-focusing inductively coupled plasma mass spectrometer with multicollector detection. A T-piece connecting...

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Krupp EM, Pécheyran C, Meffan-Main S, et al. Precise isotope-ratio measurements of lead species by capillary gas chromatography hyphenated to hexapole Multicollector ICP-MS. Fresenius J Anal Chem. 2001;370(5):573-80doi: 10.1007/s002160100778.
Krupp, E. M., Pécheyran, C., Meffan-Main, S., & Donard, O. F. (2001). Precise isotope-ratio measurements of lead species by capillary gas chromatography hyphenated to hexapole Multicollector ICP-MS. Fresenius' journal of analytical chemistry, 370(5), 573-80. https://doi.org/10.1007/s002160100778
Krupp, E M, et al. "Precise isotope-ratio measurements of lead species by capillary gas chromatography hyphenated to hexapole Multicollector ICP-MS." Fresenius' journal of analytical chemistry vol. 370,5 (2001): 573-80. doi: https://doi.org/10.1007/s002160100778
Krupp EM, Pécheyran C, Meffan-Main S, Donard OF. Precise isotope-ratio measurements of lead species by capillary gas chromatography hyphenated to hexapole Multicollector ICP-MS. Fresenius J Anal Chem. 2001 Jul;370(5):573-80. doi: 10.1007/s002160100778. PMID: 11496989.
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Haag-Dessau Catalysts for Ring Opening of Cycloalkanes.

Angewandte Chemie (International ed. in English)

Raichle A, Traa Y, Fuder F, Rupp M, Weitkamp J.
PMID: 11301438
Angew Chem Int Ed Engl. 2001 Apr 01;40(7):1243-1246. doi: 10.1002/1521-3773(20010401)40:7<1243::aid-anie1243>3.0.co;2-7.

No abstract available.

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Raichle A, Traa Y, Fuder F, et al. Haag-Dessau Catalysts for Ring Opening of Cycloalkanes. Angew Chem Int Ed Engl. 2001;40(7):1243-1246doi: 10.1002/1521-3773(20010401)40:7<1243::aid-anie1243>3.0.co;2-7.
Raichle, A., Traa, Y., Fuder, F., Rupp, M., & Weitkamp, J. (2001). Haag-Dessau Catalysts for Ring Opening of Cycloalkanes. Angewandte Chemie (International ed. in English), 40(7), 1243-1246. https://doi.org/10.1002/1521-3773(20010401)40:7<1243::aid-anie1243>3.0.co;2-7
Raichle, Andreas, et al. "Haag-Dessau Catalysts for Ring Opening of Cycloalkanes." Angewandte Chemie (International ed. in English) vol. 40,7 (2001): 1243-1246. doi: https://doi.org/10.1002/1521-3773(20010401)40:7<1243::aid-anie1243>3.0.co;2-7
Raichle A, Traa Y, Fuder F, Rupp M, Weitkamp J. Haag-Dessau Catalysts for Ring Opening of Cycloalkanes. Angew Chem Int Ed Engl. 2001 Apr 01;40(7):1243-1246. doi: 10.1002/1521-3773(20010401)40:7<1243::aid-anie1243>3.0.co;2-7. PMID: 11301438.
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THE GENERIC NAME OF THE SAND FLY.

Science (New York, N.Y.)

Rapp WF.
PMID: 17795949
Science. 1944 Aug 11;100(2589):124. doi: 10.1126/science.100.2589.124.

No abstract available.

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Rapp WF. THE GENERIC NAME OF THE SAND FLY. Science. 1944;100(2589):124doi: 10.1126/science.100.2589.124.
Rapp, W. F. (1944). THE GENERIC NAME OF THE SAND FLY. Science (New York, N.Y.), 100(2589), 124. https://doi.org/10.1126/science.100.2589.124
Rapp, W F. "THE GENERIC NAME OF THE SAND FLY." Science (New York, N.Y.) vol. 100,2589 (1944): 124. doi: https://doi.org/10.1126/science.100.2589.124
Rapp WF. THE GENERIC NAME OF THE SAND FLY. Science. 1944 Aug 11;100(2589):124. doi: 10.1126/science.100.2589.124. PMID: 17795949.
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Urinary Tract Infections in the New born.

California and western medicine

Happ WM.
PMID: 18745306
Cal West Med. 1939 Sep;51(3):166-9.

No abstract available.

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Happ WM. Urinary Tract Infections in the New born. Cal West Med. 1939;51(3):166-9
Happ, W. M. (1939). Urinary Tract Infections in the New born. California and western medicine, 51(3), 166-9.
Happ, W M. "Urinary Tract Infections in the New born." California and western medicine vol. 51,3 (1939): 166-9.
Happ WM. Urinary Tract Infections in the New born. Cal West Med. 1939 Sep;51(3):166-9. PMID: 18745306; PMCID: PMC1660097.
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Microarray-based gene expression analysis of hepatocellular carcinoma.

Current genomics

Maass T, Sfakianakis I, Staib F, Krupp M, Galle PR, Teufel A.
PMID: 21119890
Curr Genomics. 2010 Jun;11(4):261-8. doi: 10.2174/138920210791233063.

Microarray studies have successfully shed light on various aspects of the molecular mechanisms behind the development of hepatocellular carcinoma (HCC), such as the identification of novel molecular subgroups and the genetic profiles associated with metastasis and venous invasion. These...

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Maass T, Sfakianakis I, Staib F, et al. Microarray-based gene expression analysis of hepatocellular carcinoma. Curr Genomics. 2010;11(4):261-8doi: 10.2174/138920210791233063.
Maass, T., Sfakianakis, I., Staib, F., Krupp, M., Galle, P. R., & Teufel, A. (2010). Microarray-based gene expression analysis of hepatocellular carcinoma. Current genomics, 11(4), 261-8. https://doi.org/10.2174/138920210791233063
Maass, Thorsten, et al. "Microarray-based gene expression analysis of hepatocellular carcinoma." Current genomics vol. 11,4 (2010): 261-8. doi: https://doi.org/10.2174/138920210791233063
Maass T, Sfakianakis I, Staib F, Krupp M, Galle PR, Teufel A. Microarray-based gene expression analysis of hepatocellular carcinoma. Curr Genomics. 2010 Jun;11(4):261-8. doi: 10.2174/138920210791233063. PMID: 21119890; PMCID: PMC2930665.
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Cation diffusion in La(0.6)Sr(0.4)CoO(3-δ) below 800 °C and its relevance for Sr segregation.

Physical chemistry chemical physics : PCCP

Kubicek M, Rupp GM, Huber S, Penn A, Opitz AK, Bernardi J, Stöger-Pollach M, Hutter H, Fleig J.
PMID: 24390268
Phys Chem Chem Phys. 2014 Feb 14;16(6):2715-26. doi: 10.1039/c3cp51906f.

Cation diffusion was investigated in La0.6Sr0.4CoO3-δ (LSC) thin films on (100) yttria stabilized zirconia in the temperature range 625-800 °C. Isotopic ((86)Sr) and elemental tracers (Fe, Sm) were used to establish diffusion profiles of the cations in bi- and...

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Kubicek M, Rupp GM, Huber S, et al. Cation diffusion in La(0.6)Sr(0.4)CoO(3-δ) below 800 °C and its relevance for Sr segregation. Phys Chem Chem Phys. 2014;16(6):2715-26doi: 10.1039/c3cp51906f.
Kubicek, M., Rupp, G. M., Huber, S., Penn, A., Opitz, A. K., Bernardi, J., Stöger-Pollach, M., Hutter, H., & Fleig, J. (2014). Cation diffusion in La(0.6)Sr(0.4)CoO(3-δ) below 800 °C and its relevance for Sr segregation. Physical chemistry chemical physics : PCCP, 16(6), 2715-26. https://doi.org/10.1039/c3cp51906f
Kubicek, Markus, et al. "Cation diffusion in La(0.6)Sr(0.4)CoO(3-δ) below 800 °C and its relevance for Sr segregation." Physical chemistry chemical physics : PCCP vol. 16,6 (2014): 2715-26. doi: https://doi.org/10.1039/c3cp51906f
Kubicek M, Rupp GM, Huber S, Penn A, Opitz AK, Bernardi J, Stöger-Pollach M, Hutter H, Fleig J. Cation diffusion in La(0.6)Sr(0.4)CoO(3-δ) below 800 °C and its relevance for Sr segregation. Phys Chem Chem Phys. 2014 Feb 14;16(6):2715-26. doi: 10.1039/c3cp51906f. PMID: 24390268.
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Loose abrasive grinding of optical surfaces.

Applied optics

Rupp W.
PMID: 20119411
Appl Opt. 1972 Dec 01;11(12):2797-810. doi: 10.1364/AO.11.002797.

The aim of the effort reported in this paper was to identify working parameters responsible for the development of a surface shape during lapping with a loose abrasive. A study of the parameters responsible for radius changes during lapping...

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Rupp W. Loose abrasive grinding of optical surfaces. Appl Opt. 1972;11(12):2797-810doi: 10.1364/AO.11.002797.
Rupp, W. (1972). Loose abrasive grinding of optical surfaces. Applied optics, 11(12), 2797-810. https://doi.org/10.1364/AO.11.002797
Rupp, W. "Loose abrasive grinding of optical surfaces." Applied optics vol. 11,12 (1972): 2797-810. doi: https://doi.org/10.1364/AO.11.002797
Rupp W. Loose abrasive grinding of optical surfaces. Appl Opt. 1972 Dec 01;11(12):2797-810. doi: 10.1364/AO.11.002797. PMID: 20119411.
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Epiphyte response to drought and experimental warming.

F1000Research

Rapp JM, Silman MR.
PMID: 25165534
F1000Res. 2014 Jan 13;3:7. doi: 10.12688/f1000research.3-7.v1. eCollection 2014.

The high diversity and abundance of vascular epiphytes in tropical montane cloud forest is associated with frequent cloud immersion, which is thought to protect plants from drought stress. Increasing temperature and rising cloud bases associated with climate change may...

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Rapp JM, Silman MR. Epiphyte response to drought and experimental warming. F1000Res. 2014;3:7doi: 10.12688/f1000research.3-7.v1.
Rapp, J. M., & Silman, M. R. (2014). Epiphyte response to drought and experimental warming. F1000Research, 37. https://doi.org/10.12688/f1000research.3-7.v1
Rapp, Joshua M, and Silman, Miles R. "Epiphyte response to drought and experimental warming." F1000Research vol. 3 (2014): 7. doi: https://doi.org/10.12688/f1000research.3-7.v1
Rapp JM, Silman MR. Epiphyte response to drought and experimental warming. F1000Res. 2014 Jan 13;3:7. doi: 10.12688/f1000research.3-7.v1. eCollection 2014. PMID: 25165534; PMCID: PMC4133766.
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New water-stable ionic liquids based on tetrakis-(2,2,2-trifluoroethoxy)borate.

Chemphyschem : a European journal of chemical physics and physical chemistry

Rupp AB, Klose P, Scherer H, Krossing I.
PMID: 25209008
Chemphyschem. 2014 Dec 01;15(17):3729-31. doi: 10.1002/cphc.201402453. Epub 2014 Sep 11.

Several new ionic liquids (ILs) were prepared from Na[B(tfe)4] (tfe=OCH2 CF3 ) via metathesis, including one room temperature IL (RTIL). Prior to synthesis, suitable cations were chosen via predictive quantum-chemical calculations. Nuclear magnetic resonance monitoring over almost a month...

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Rupp AB, Klose P, Scherer H, et al. New water-stable ionic liquids based on tetrakis-(2,2,2-trifluoroethoxy)borate. Chemphyschem. 2014;15(17):3729-31doi: 10.1002/cphc.201402453.
Rupp, A. B., Klose, P., Scherer, H., & Krossing, I. (2014). New water-stable ionic liquids based on tetrakis-(2,2,2-trifluoroethoxy)borate. Chemphyschem : a European journal of chemical physics and physical chemistry, 15(17), 3729-31. https://doi.org/10.1002/cphc.201402453
Rupp, Alexander B A, et al. "New water-stable ionic liquids based on tetrakis-(2,2,2-trifluoroethoxy)borate." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 15,17 (2014): 3729-31. doi: https://doi.org/10.1002/cphc.201402453
Rupp AB, Klose P, Scherer H, Krossing I. New water-stable ionic liquids based on tetrakis-(2,2,2-trifluoroethoxy)borate. Chemphyschem. 2014 Dec 01;15(17):3729-31. doi: 10.1002/cphc.201402453. Epub 2014 Sep 11. PMID: 25209008.
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Ionic Liquids with Weakly Coordinating [M(III)(OR(F))4](-) Anions.

Accounts of chemical research

Rupp AB, Krossing I.
PMID: 26299782
Acc Chem Res. 2015 Sep 15;48(9):2537-46. doi: 10.1021/acs.accounts.5b00247. Epub 2015 Aug 24.

Ionic liquids (ILs) are defined as salts with melting points below 100 °C. They attracted much attention in the last two decades due to their unique set of properties, including high conductivities, low viscosities, negligible vapor pressure, and high...

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Rupp AB, Krossing I. Ionic Liquids with Weakly Coordinating [M(III)(OR(F))4](-) Anions. Acc Chem Res. 2015;48(9):2537-46doi: 10.1021/acs.accounts.5b00247.
Rupp, A. B., & Krossing, I. (2015). Ionic Liquids with Weakly Coordinating [M(III)(OR(F))4](-) Anions. Accounts of chemical research, 48(9), 2537-46. https://doi.org/10.1021/acs.accounts.5b00247
Rupp, Alexander B A, and Krossing, Ingo. "Ionic Liquids with Weakly Coordinating [M(III)(OR(F))4](-) Anions." Accounts of chemical research vol. 48,9 (2015): 2537-46. doi: https://doi.org/10.1021/acs.accounts.5b00247
Rupp AB, Krossing I. Ionic Liquids with Weakly Coordinating [M(III)(OR(F))4](-) Anions. Acc Chem Res. 2015 Sep 15;48(9):2537-46. doi: 10.1021/acs.accounts.5b00247. Epub 2015 Aug 24. PMID: 26299782.
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Relative/Proportional Scoring of the Ways of Coping Checklist: Is it Advantageous or Artificial.

Multivariate behavioral research

Lapp WM, Collins RL.
PMID: 26801144
Multivariate Behav Res. 1993 Oct 01;28(4):483-512. doi: 10.1207/s15327906mbr2804_5.

One way of scoring the Ways of Coping Checklist is to compute relative1 proportional scores in which the mean score for each scale is divided by the sum of the means for all of the scales. The proportional scoring...

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Lapp WM, Collins RL. Relative/Proportional Scoring of the Ways of Coping Checklist: Is it Advantageous or Artificial. Multivariate Behav Res. 1993;28(4):483-512doi: 10.1207/s15327906mbr2804_5.
Lapp, W. M., & Collins, R. L. (1993). Relative/Proportional Scoring of the Ways of Coping Checklist: Is it Advantageous or Artificial. Multivariate behavioral research, 28(4), 483-512. https://doi.org/10.1207/s15327906mbr2804_5
Lapp, W M, and Collins, R L. "Relative/Proportional Scoring of the Ways of Coping Checklist: Is it Advantageous or Artificial." Multivariate behavioral research vol. 28,4 (1993): 483-512. doi: https://doi.org/10.1207/s15327906mbr2804_5
Lapp WM, Collins RL. Relative/Proportional Scoring of the Ways of Coping Checklist: Is it Advantageous or Artificial. Multivariate Behav Res. 1993 Oct 01;28(4):483-512. doi: 10.1207/s15327906mbr2804_5. PMID: 26801144.
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Showing 1 to 12 of 209 entries