Matthias Scheffler

Matthias Scheffler

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Matthias Scheffler

Publications by authors named "Matthias Scheffler"

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Serum very long-chain fatty acid-containing lipids predict response to immune checkpoint inhibitors in urological cancers.

Cancer Immunol Immunother 2019 Nov 7. Epub 2019 Nov 7.

Department of Medical Oncology, National Center for Tumor Diseases (NCT) Heidelberg, Heidelberg University Hospital, Im Neuenheimer Feld 460, 69120, Heidelberg, Germany.

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http://dx.doi.org/10.1007/s00262-019-02428-3DOI Listing
November 2019

Massive-Parallel Implementation of the Resolution-of-Identity Coupled-Cluster Approaches in the Numeric Atom-Centered Orbital Framework for Molecular Systems.

J Chem Theory Comput 2019 Sep 13;15(9):4721-4734. Epub 2019 Aug 13.

Fritz-Haber-Institut der Max-Planck-Gesellschaft , Faradayweg 4-6 , 14195 Berlin , Germany.

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http://dx.doi.org/10.1021/acs.jctc.8b01294DOI Listing
September 2019

A plasma metabolite panel as biomarkers for early primary breast cancer detection.

Int J Cancer 2019 06 4;144(11):2833-2842. Epub 2019 Jan 4.

Molecular Biology of Breast Cancer, Department of Gynecology and Obstetrics, University of Heidelberg, Heidelberg, Germany.

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http://doi.wiley.com/10.1002/ijc.31996
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http://dx.doi.org/10.1002/ijc.31996DOI Listing
June 2019

Monitoring Treatment Response to Erlotinib in EGFR-mutated Non-small-cell Lung Cancer Brain Metastases Using Serial O-(2-[F]fluoroethyl)-L-tyrosine PET.

Clin Lung Cancer 2019 03 5;20(2):e148-e151. Epub 2018 Nov 5.

Lung Cancer Group Cologne, Department I of Internal Medicine, University Hospital of Cologne, Cologne, Germany; Center for Integrated Oncology Köln, Bonn, Germany; Network Genomic Medicine (NGM) Lung Cancer, Cologne, Germany. Electronic address:

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http://dx.doi.org/10.1016/j.cllc.2018.10.011DOI Listing
March 2019

New tolerance factor to predict the stability of perovskite oxides and halides.

Sci Adv 2019 Feb 8;5(2):eaav0693. Epub 2019 Feb 8.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.

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http://dx.doi.org/10.1126/sciadv.aav0693DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6368436PMC
February 2019

AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis.

J Chem Inf Model 2018 12 9;58(12):2477-2490. Epub 2018 Oct 9.

Department of Mechanical Engineering and Materials Science and Center for Materials Genomics , Duke University , Durham , North Carolina 27708 , United States.

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http://dx.doi.org/10.1021/acs.jcim.8b00393DOI Listing
December 2018

Insightful classification of crystal structures using deep learning.

Nat Commun 2018 07 17;9(1):2775. Epub 2018 Jul 17.

Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.

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http://www.nature.com/articles/s41467-018-05169-6
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http://dx.doi.org/10.1038/s41467-018-05169-6DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6050314PMC
July 2018

Local Atomic Arrangements and Band Structure of Boron Carbide.

Angew Chem Int Ed Engl 2018 05 23;57(21):6130-6135. Epub 2018 Apr 23.

Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187, Dresden, Germany.

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http://doi.wiley.com/10.1002/anie.201800804
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http://dx.doi.org/10.1002/anie.201800804DOI Listing
May 2018

Microcirculation measurements: Barriers for use in clinical routine.

Clin Hemorheol Microcirc 2017 ;67(3-4):505-509

Department of Anesthesiology, Surgical Intensive Care, Emergency and Pain Medicine, Ruhr-University Bochum, Klinikum Herford, Herford, Germany.

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http://dx.doi.org/10.3233/CH-179229DOI Listing
April 2018

International survey on the perioperative management of pulmonary endarterectomy: the perfusion perspective.

Perfusion 2018 Jan 10;33(1):53-61. Epub 2017 Aug 10.

12 Department of Anesthesia, Perioperative Medicine and Pain Therapy, Dalhousie University, QEII Health Sciences Centre, Halifax, Canada.

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http://dx.doi.org/10.1177/0267659117724865DOI Listing
January 2018

Computational materials: Open data settled in materials theory.

Nature 2017 08;548(7669):523

Fritz Haber Institute of the Max Planck Society, Berlin, Germany.

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http://www.nature.com/doifinder/10.1038/548523d
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http://dx.doi.org/10.1038/548523dDOI Listing
August 2017

Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking.

Phys Rev Lett 2017 Jun 6;118(23):236401. Epub 2017 Jun 6.

Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, 14195 Berlin, Germany.

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http://dx.doi.org/10.1103/PhysRevLett.118.236401DOI Listing
June 2017

Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids.

Phys Rev Lett 2017 Apr 28;118(17):175901. Epub 2017 Apr 28.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.

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http://dx.doi.org/10.1103/PhysRevLett.118.175901DOI Listing
April 2017

Understanding band gaps of solids in generalized Kohn-Sham theory.

Proc Natl Acad Sci U S A 2017 03 6;114(11):2801-2806. Epub 2017 Mar 6.

Department of Chemistry and Pharmacy, Friedrich-Alexander Universität Erlangen-Nürnberg, 91058 Erlangen, Germany.

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http://dx.doi.org/10.1073/pnas.1621352114DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5358356PMC
March 2017

Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation.

Phys Rev Lett 2016 Sep 21;117(13):133002. Epub 2016 Sep 21.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

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https://link.aps.org/doi/10.1103/PhysRevLett.117.133002
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http://dx.doi.org/10.1103/PhysRevLett.117.133002DOI Listing
September 2016

Endocarditis is not an Independent Predictor of Blood Transfusion in Aortic Valve Replacement Patients With Severe Aortic Regurgitation.

J Cardiothorac Vasc Anesth 2016 Jun 9;30(3):687-91. Epub 2015 Oct 9.

Department of Anesthesia, Pain Management, and Perioperative Medicine, Dalhousie University, Halifax, Nova Scotia, Canada.

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http://dx.doi.org/10.1053/j.jvca.2015.10.003DOI Listing
June 2016

Obituary: Walter Kohn (1923-2016).

Nat Mater 2016 06;15(7):704

Max Planck Institute for the History of Science, Berlin, Germany.

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http://dx.doi.org/10.1038/nmat4669DOI Listing
June 2016

PD-L1 expression in non-small cell lung cancer: Correlations with genetic alterations.

Oncoimmunology 2016 May 16;5(5):e1131379. Epub 2016 Mar 16.

Center for Integrated Oncology Köln Bonn, Cologne, Germany; Lung Cancer Group Cologne, Department I for Internal Medicine, University Hospital of Cologne, Cologne, Germany.

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http://dx.doi.org/10.1080/2162402X.2015.1131379DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4910698PMC
May 2016

Reproducibility in density functional theory calculations of solids.

Science 2016 Mar;351(6280):aad3000

Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium. Department of Materials Science and Engineering, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium.

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http://dx.doi.org/10.1126/science.aad3000DOI Listing
March 2016

Impact of PET/CT image reconstruction methods and liver uptake normalization strategies on quantitative image analysis.

Eur J Nucl Med Mol Imaging 2016 Feb 18;43(2):249-258. Epub 2015 Aug 18.

Department of Nuclear Medicine, University Hospital of Cologne, Kerpener Str. 62, 50937, Cologne, Germany.

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http://link.springer.com/content/pdf/10.1007%2Fs00259-015-31
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http://link.springer.com/10.1007/s00259-015-3165-8
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http://dx.doi.org/10.1007/s00259-015-3165-8DOI Listing
February 2016

Erratum to: Impact of PET/CT image reconstruction methods and liver uptake normalization strategies on quantitative image analysis.

Eur J Nucl Med Mol Imaging 2016 01;43(1):204-205

Department of Nuclear Medicine, University Hospital of Cologne, Kerpener Str. 62, 50937, Cologne, Germany.

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http://dx.doi.org/10.1007/s00259-015-3230-3DOI Listing
January 2016

GW100: Benchmarking G0W0 for Molecular Systems.

J Chem Theory Comput 2015 Dec 11;11(12):5665-87. Epub 2015 Nov 11.

Fritz-Haber-Institut der Max-Planck-Gesellschaft , Berlin, 14195, Germany.

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http://dx.doi.org/10.1021/acs.jctc.5b00453DOI Listing
December 2015

A Modeling and Simulation Framework for Adverse Events in Erlotinib-Treated Non-Small-Cell Lung Cancer Patients.

AAPS J 2015 Nov 19;17(6):1483-91. Epub 2015 Aug 19.

Department of Pharmacology, Clinical Pharmacology Unit, University Hospital of Cologne, Gleueler Str. 24, 50931, Cologne, Germany.

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http://link.springer.com/10.1208/s12248-015-9815-8
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http://dx.doi.org/10.1208/s12248-015-9815-8DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4627460PMC
November 2015

Targeted Therapy for Patients with BRAF-Mutant Lung Cancer: Results from the European EURAF Cohort.

J Thorac Oncol 2015 Oct;10(10):1451-7

*Tumorzentrum, Luzerner Kantonsspital, Luzern, Switzerland; †Hôpital Larrey, Centre Hospital-Universitaire, Université Paul Sabatier, Toulouse, France; ‡Institut Claudius Regaud IUCT-O, Toulouse, France; §Institut Gustave Roussy, Villejuif, France; ¶VU University Medical Center, Amsterdam, The Netherlands; ‖Center of Integrated Oncology Cologne, University Hospital Cologne, Cologne, Germany; #Centre Pluridisciplinaire d'Oncologie, Centre Hospitalier Universitaire Vaudois, Lausanne, Switzerland; **Onkologie/Hämatologie, Kantonsspital St. Gallen, St. Gallen, Switzerland; ††Medizinische Klinik, St. Claraspital, Basel, Switzerland; ‡‡Service de pneumologie et oncologie thoracique, Hopital Universitaire, Caen, France; §§University Hospital Essen, Essen, Germany; ¶¶University Hospital Zurich, Zurich, Switzerland; ‖‖Clinique Teissier, Valenciennes, France; ##Centre Hospitalier Intercommunal de Creteil, Créteil, France; ***University Hospital Innsbruck, Innsbruck, Austria; †††University Hospital Basel, Basel, Switzerland; ‡‡‡Heidelberg University Medical Center, Mannheim, Germany; §§§Hopital du Haut Lévèque, Pessac, France; ¶¶¶Oncology Institute of Southern Switzerland, Bellinzona, Switzerland; and ‖‖‖Centre Hospitalier Universitaire, Université de Caen-Basse Normandie, Caen, France.

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http://dx.doi.org/10.1097/JTO.0000000000000625DOI Listing
October 2015

Insight into organic reactions from the direct random phase approximation and its corrections.

J Chem Phys 2015 Oct;143(14):144115

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

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http://dx.doi.org/10.1063/1.4932306DOI Listing
October 2015

Implementation of Amplicon Parallel Sequencing Leads to Improvement of Diagnosis and Therapy of Lung Cancer Patients.

J Thorac Oncol 2015 Jul;10(7):1049-57

*Institute of Pathology, University Hospital of Cologne, Cologne, Germany; †Center for Integrated Oncology Cologne/Bonn, University Hospital of Cologne, Cologne, Germany; ‡Lung Cancer Group Cologne, Department I for Internal Medicine, University Hospital of Cologne, Cologne, Germany; §Labor Dr. Quade und Kollegen GmbH, Cologne, Germany; ‖Institute of Human Genetics, University of Cologne, Cologne, Germany; ¶Targos Molecular Pathology GmbH, Kassel, Germany; #Department of Translational Genomics, University of Cologne, Cologne, Germany; **Cologne Center for Genomics, Cologne, Germany; ††GENterprise GENOMICS GmbH, Mainz, Germany; ‡‡Bristol-Myers Squibb R&D, Princeton, New Jersey; §§Evangelische Kliniken Johanniter, Bonn, Germany; ‖‖Malteser Krankenhaus, Lung Cancer Center, Bonn, Germany; ¶¶Center for Molecular Medicine Cologne (CMMC), University of Cologne, Cologne, Germany; ##Institute for Hematopathology Hamburg, Hamburg, Germany; and ***New Oncology, Cologne, Germany.

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http://dx.doi.org/10.1097/JTO.0000000000000570DOI Listing
July 2015

Spatial Tumor Heterogeneity in Lung Cancer with Acquired Epidermal Growth Factor Receptor-Tyrosine Kinase Inhibitor Resistance: Targeting High-Level MET-Amplification and EGFR T790M Mutation Occurring at Different Sites in the Same Patient.

J Thorac Oncol 2015 Jun;10(6):e40-3

*Lung Cancer Group Cologne, Department I of Internal Medicine, University Hospital of Cologne, Cologne, Germany; †Center for Integrated Oncology Köln Bonn, Institute of Pathology, University Hospital of Cologne, Cologne, Germany; ‡Department of Translational Genomics, Center for Integrated Oncology Köln Bonn, University of Cologne, Cologne, Germany; §Lung Cancer Group Cologne, Department I of Internal Medicine, Center for Integrated Oncology Köln Bonn, University Hospital of Cologne, Cologne, Germany; ‖Department I of Internal Medicine, Center for Integrated Oncology Köln Bonn, University Hospital of Cologne, Cologne, Germany; ¶Center for Integrated Oncology Köln Bonn, Institute of Nuclear Medicine, University Hospital of Cologne, Cologne, Germany; and #Institute of Hematopathology Hamburg, Hamburg, Germany.

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http://dx.doi.org/10.1097/JTO.0000000000000503DOI Listing
June 2015

Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE.

ACS Nano 2015 May 30;9(5):5391-404. Epub 2015 Apr 30.

∥Institut für Physik, Humboldt-Universität zu Berlin, Newtonstraße 15, 12489 Berlin, Germany.

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http://dx.doi.org/10.1021/acsnano.5b01164DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4514220PMC
May 2015

Evidence for photogenerated intermediate hole polarons in ZnO.

Nat Commun 2015 Apr 22;6:6901. Epub 2015 Apr 22.

Karlsruhe Institute of Technology (KIT), Institute of Functional Interfaces (IFG), 76021 Karlsruhe, Germany.

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http://th.fhi-berlin.mpg.de/site/uploads/Publications/51428_
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http://www.nature.com/doifinder/10.1038/ncomms7901
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http://dx.doi.org/10.1038/ncomms7901DOI Listing
April 2015

Big data of materials science: critical role of the descriptor.

Phys Rev Lett 2015 Mar 10;114(10):105503. Epub 2015 Mar 10.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin-Dahlem, Germany.

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https://link.aps.org/doi/10.1103/PhysRevLett.114.105503
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http://dx.doi.org/10.1103/PhysRevLett.114.105503DOI Listing
March 2015

Native like helices in a specially designed β peptide in the gas phase.

Phys Chem Chem Phys 2015 Feb;17(7):5376-85

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.

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http://dx.doi.org/10.1039/c4cp05216aDOI Listing
February 2015

Modeling tumor dynamics and overall survival in advanced non-small-cell lung cancer treated with erlotinib.

J Thorac Oncol 2015 Jan;10(1):84-92

*Department of Pharmacology, Clinical Pharmacology Unit, University Hospital of Cologne, Cologne, Germany; †Lung Cancer Group Cologne, Department I of Internal Medicine, Center for Integrated Oncology Cologne Bonn, University Hospital of Cologne, Cologne, Germany; and ‡Department of Nuclear Medicine, Center for Integrated Oncology Cologne Bonn, University Hospital of Cologne, Cologne, Germany.

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http://dx.doi.org/10.1097/JTO.0000000000000330DOI Listing
January 2015

Modeling adsorption and reactions of organic molecules at metal surfaces.

Acc Chem Res 2014 Nov 10;47(11):3369-77. Epub 2014 Jun 10.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

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http://dx.doi.org/10.1021/ar500118yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5087967PMC
November 2014

Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+).

J Phys Chem A 2014 Sep 22;118(35):7349-59. Epub 2014 Jan 22.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, D-14195 Germany.

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http://dx.doi.org/10.1021/jp412055rDOI Listing
September 2014

Cell-autonomous and non-cell-autonomous mechanisms of transformation by amplified FGFR1 in lung cancer.

Cancer Discov 2014 Feb 3;4(2):246-57. Epub 2013 Dec 3.

1Department of Translational Genomics, University of Cologne; 2Max-Planck-Institute for Neurological Research; Institutes of 3Pathology and 4Virology, University of Cologne;5Department I of Internal Medicine and Center for Integrated Oncology, University Hospital of Cologne; 6Blackfield AG, Cologne; 7Technical University Dortmund, Dortmund, Germany; 8Medical Oncology and 9Institute of Pathology, Cantonal Hospital, Luzern; 10Novartis Pharma AG, Basel, Switzerland; and 11Division of Natural Products Chemistry, CSIR-Indian Institute of Chemical Technology, Tarnaka, Hyderabad, India.

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http://cancerdiscovery.aacrjournals.org/cgi/doi/10.1158/2159
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http://dx.doi.org/10.1158/2159-8290.CD-13-0323DOI Listing
February 2014

Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010).

J Chem Phys 2013 Nov;139(17):174701

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

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http://aip.scitation.org/doi/10.1063/1.4827017
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http://dx.doi.org/10.1063/1.4827017DOI Listing
November 2013

Space-charge transfer in hybrid inorganic-organic systems.

Phys Rev Lett 2013 Nov 27;111(22):226802. Epub 2013 Nov 27.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany.

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http://dx.doi.org/10.1103/PhysRevLett.111.226802DOI Listing
November 2013

Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx.

Phys Rev Lett 2013 Sep 25;111(13):135501. Epub 2013 Sep 25.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.

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http://dx.doi.org/10.1103/PhysRevLett.111.135501DOI Listing
September 2013

How cations change peptide structure.

Chemistry 2013 Aug 12;19(34):11224-34. Epub 2013 Jul 12.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany.

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http://dx.doi.org/10.1002/chem.201204554DOI Listing
August 2013

Thermodynamic equilibrium conditions of graphene films on SiC.

Phys Rev Lett 2013 Aug 6;111(6):065502. Epub 2013 Aug 6.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.

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http://dx.doi.org/10.1103/PhysRevLett.111.065502DOI Listing
August 2013

Concentration of vacancies at metal-oxide surfaces: case study of MgO(100).

Phys Rev Lett 2013 Jul 26;111(4):045502. Epub 2013 Jul 26.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

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http://dx.doi.org/10.1103/PhysRevLett.111.045502DOI Listing
July 2013

Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length.

J Phys Chem B 2013 May 29;117(18):5574-84. Epub 2013 Apr 29.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany.

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http://dx.doi.org/10.1021/jp402087eDOI Listing
May 2013

Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory.

Phys Rev Lett 2013 Apr 3;110(14):146403. Epub 2013 Apr 3.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.

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http://dx.doi.org/10.1103/PhysRevLett.110.146403DOI Listing
April 2013

Density-functional theory for f-electron systems: the α-γ phase transition in cerium.

Phys Rev Lett 2012 Oct 4;109(14):146402. Epub 2012 Oct 4.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.

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http://dx.doi.org/10.1103/PhysRevLett.109.146402DOI Listing
October 2012

Accurate and efficient method for many-body van der Waals interactions.

Phys Rev Lett 2012 Jun 7;108(23):236402. Epub 2012 Jun 7.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

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http://dx.doi.org/10.1103/PhysRevLett.108.236402DOI Listing
June 2012

Free gold clusters: beyond the static, monostructure description.

Faraday Discuss 2011 ;152:153-67; discussion 203-25

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Dahlem, Germany.

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http://dx.doi.org/10.1039/c1fd00027fDOI Listing
April 2012

Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems.

Phys Rev Lett 2012 Apr 6;108(14):146103. Epub 2012 Apr 6.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.

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http://dx.doi.org/10.1103/PhysRevLett.108.146103DOI Listing
April 2012

Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111).

J Phys Chem Lett 2012 Mar 14;3(5):582-6. Epub 2012 Feb 14.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany.

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http://pubs.acs.org/doi/abs/10.1021/jz300117g
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http://dx.doi.org/10.1021/jz300117gDOI Listing
March 2012

First-principles optical spectra for F centers in MgO.

Phys Rev Lett 2012 Mar 20;108(12):126404. Epub 2012 Mar 20.

Materials Department, University of California, Santa Barbara, California 93106, USA.

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http://dx.doi.org/10.1103/PhysRevLett.108.126404DOI Listing
March 2012

New perspective on formation energies and energy levels of point defects in nonmetals.

Phys Rev Lett 2012 Feb 9;108(6):066404. Epub 2012 Feb 9.

Chemical, Materials and Biomolecular Engineering, University of Connecticut, Storrs, Connecticut 06269, USA.

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http://dx.doi.org/10.1103/PhysRevLett.108.066404DOI Listing
February 2012

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.

J Chem Theory Comput 2011 Dec 10;7(12):3944-51. Epub 2011 Nov 10.

Department of Materials and Interfaces, Weizmann Institute of Science , Rehovoth 76100, Israel.

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http://dx.doi.org/10.1021/ct2005616DOI Listing
December 2011

Van der Waals interactions in ionic and semiconductor solids.

Phys Rev Lett 2011 Dec 5;107(24):245501. Epub 2011 Dec 5.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.

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http://dx.doi.org/10.1103/PhysRevLett.107.245501DOI Listing
December 2011

Activation energies for diffusion of defects in silicon: the role of the exchange-correlation functional.

Angew Chem Int Ed Engl 2011 Oct 20;50(43):10221-5. Epub 2011 May 20.

Physics Department, Texas Tech University, Lubbock, TX 79409-1051, USA.

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http://dx.doi.org/10.1002/anie.201100733DOI Listing
October 2011

CO oxidation as a prototypical reaction for heterogeneous processes.

Angew Chem Int Ed Engl 2011 Oct 29;50(43):10064-94. Epub 2011 Sep 29.

Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, 14195 Berlin, Germany.

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http://doi.wiley.com/10.1002/anie.201101378
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October 2011

Hydrogen bonds and van der waals forces in ice at ambient and high pressures.

Phys Rev Lett 2011 Oct 25;107(18):185701. Epub 2011 Oct 25.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

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October 2011

Clinical pharmacokinetics of tyrosine kinase inhibitors: focus on pyrimidines, pyridines and pyrroles.

Clin Pharmacokinet 2011 Sep;50(9):551-603

Clinical Pharmacology Unit, Department of Pharmacology, University Hospital, University of Cologne, Germany.

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September 2011

Clinical pharmacokinetics of tyrosine kinase inhibitors: focus on 4-anilinoquinazolines.

Clin Pharmacokinet 2011 Jun;50(6):371-403

1st Department of Internal Medicine, Lung Cancer Group Cologne, Germany.

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June 2011

Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

Phys Rev Lett 2011 Apr 12;106(15):153003. Epub 2011 Apr 12.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.

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https://link.aps.org/doi/10.1103/PhysRevLett.106.153003
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April 2011

Unraveling the stability of polypeptide helices: critical role of van der Waals interactions.

Phys Rev Lett 2011 Mar 16;106(11):118102. Epub 2011 Mar 16.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.

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March 2011

Magnetism in C- or N-doped MgO and ZnO: a density-functional study of impurity pairs.

Phys Rev Lett 2010 Dec 27;105(26):267203. Epub 2010 Dec 27.

II. Physikalisches Institut, Universität zu Köln, Köln, Germany.

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December 2010

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers.

J Chem Theory Comput 2010 Jan 3;6(1):81-90. Epub 2009 Dec 3.

Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel, and Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

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January 2010

Partial dissociation of water on Fe3O4(001): adsorbate induced charge and orbital order.

Phys Rev Lett 2009 Oct 23;103(17):176102. Epub 2009 Oct 23.

Department of Earth and Environmental Sciences, University of Munich, Theresienstr. 41, 80333 Munich, Germany.

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October 2009

Dispersion-corrected Møller-Plesset second-order perturbation theory.

J Chem Phys 2009 Sep;131(9):094106

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

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http://dx.doi.org/10.1063/1.3213194DOI Listing
September 2009

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations.

J Chem Phys 2009 Sep;131(12):124509

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, Berlin 14195, Germany.

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September 2009

Density functional theory study of the conformational space of an infinitely long polypeptide chain.

J Chem Phys 2009 Aug;131(8):085104

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany.

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http://dx.doi.org/10.1063/1.3207815DOI Listing
August 2009

Structural stability and magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: a density-functional theory study.

Phys Rev Lett 2009 Jul 20;103(4):046802. Epub 2009 Jul 20.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, D-14195 Berlin, Germany.

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http://dx.doi.org/10.1103/PhysRevLett.103.046802DOI Listing
July 2009

Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films.

Phys Rev Lett 2009 Jul 31;103(5):056803. Epub 2009 Jul 31.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

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July 2009

Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces.

J Chem Phys 2009 May;130(18):184707

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.

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http://dx.doi.org/10.1063/1.3125002DOI Listing
May 2009

Two-step mechanism for low-temperature oxidation of vacancies in graphene.

Phys Rev Lett 2009 Apr 23;102(16):166104. Epub 2009 Apr 23.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.

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April 2009

Localized and itinerant states in lanthanide oxides united by GW @ LDA+U.

Phys Rev Lett 2009 Mar 24;102(12):126403. Epub 2009 Mar 24.

Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany.

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March 2009