Publications by authors named "Matthias Scheffler"

100Publications

Survey of the Preparation of Cardiovascular Emergency Medications for Adult Cardiovascular Anesthesia.

J Cardiothorac Vasc Anesth 2020 Sep 7. Epub 2020 Sep 7.

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

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September 2020

Identifying domains of applicability of machine learning models for materials science.

Nat Commun 2020 09 4;11(1):4428. Epub 2020 Sep 4.

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

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September 2020

The prophylactic use of fibrinogen concentrate in high-risk cardiac surgery.

Acta Anaesthesiol Scand 2020 05 17;64(5):602-612. Epub 2020 Jan 17.

Department of Anesthesia, Pain Management and Perioperative Medicine, Queen Elizabeth II Health Sciences Centre, Dalhousie University, Halifax, NS, Canada.

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May 2020

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

Cancer Immunol Immunother 2019 Dec 7;68(12):2005-2014. 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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December 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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September 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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February 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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March 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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June 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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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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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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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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April 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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August 2017

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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January 2018

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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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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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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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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September 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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May 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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June 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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June 2016

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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October 2015

Afatinib in Non-Small Cell Lung Cancer Harboring Uncommon EGFR Mutations Pretreated With Reversible EGFR Inhibitors.

Oncologist 2015 Oct 9;20(10):1167-74. Epub 2015 Sep 9.

Department of Internal Medicine I, Center for Integrated Oncology, University of Cologne, Cologne, Germany.

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October 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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November 2015

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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February 2016

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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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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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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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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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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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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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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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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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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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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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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February 2014

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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September 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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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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July 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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August 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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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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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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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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June 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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April 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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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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February 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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March 2012

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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December 2011

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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December 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

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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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

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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October 2011

Benchmarking of mutation diagnostics in clinical lung cancer specimens.

PLoS One 2011 May 5;6(5):e19601. Epub 2011 May 5.

Max Planck Institute for Neurological Research with Klaus-Joachim-Zülch Laboratories of the Max Planck Society and the Medical Faculty of the University of Cologne, Cologne, Germany.

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May 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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April 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

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

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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April 2012

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

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