Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 50 of 326

1.

Making the Coupled Cluster Correlation Energy Machine-Learnable.

Margraf JT, Reuter K.

J Phys Chem A. 2018 Jul 9. doi: 10.1021/acs.jpca.8b04455. [Epub ahead of print]

PMID:
29985611
2.

Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation.

Li X, Curtis FS, Rose T, Schober C, Vazquez-Mayagoitia A, Reuter K, Oberhofer H, Marom N.

J Chem Phys. 2018 Jun 28;148(24):241701. doi: 10.1063/1.5014038.

PMID:
29960303
3.

Swapping Interface Contacts in the Homodimeric tRNA Guanine Transglycosylase: An Option for Functional Regulation.

Ehrmann FR, Kalim J, Pfaffeneder T, Bernet B, Hohn C, Schäfer E, Botzanowski T, Cianférani SC, Heine A, Reuter K, Diederich F, Klebe G.

Angew Chem Int Ed Engl. 2018 Jun 21. doi: 10.1002/anie.201804627. [Epub ahead of print]

PMID:
29927035
4.

Remote functionalization in surface-assisted dehalogenation by conformational mechanics: organometallic self-assembly of 3,3',5,5'-tetrabromo-2,2',4,4',6,6'-hexafluorobiphenyl on Ag(111).

Lischka M, Michelitsch GS, Martsinovich N, Eichhorn J, Rastgoo-Lahrood A, Strunskus T, Breuer R, Reuter K, Schmittel M, Lackinger M.

Nanoscale. 2018 Jul 5;10(25):12035-12044. doi: 10.1039/c8nr01987h.

PMID:
29905751
5.

The influence of conjugated alkynyl(aryl) surface groups on the optical properties of silicon nanocrystals: photoluminescence through in-gap states.

Angı A, Sinelnikov R, Heenen HH, Meldrum A, Veinot JGC, Scheurer C, Reuter K, Ashkenazy O, Azulay D, Balberg I, Millo O, Rieger B.

Nanotechnology. 2018 Aug 31;29(35):355705. doi: 10.1088/1361-6528/aac9ef. Epub 2018 Jun 4.

PMID:
29862985
6.

Homodimer Architecture of QTRT2, the Noncatalytic Subunit of the Eukaryotic tRNA-Guanine Transglycosylase.

Behrens C, Biela I, Petiot-Bécard S, Botzanowski T, Cianférani S, Sager CP, Klebe G, Heine A, Reuter K.

Biochemistry. 2018 Jul 3;57(26):3953-3965. doi: 10.1021/acs.biochem.8b00294. Epub 2018 Jun 14.

PMID:
29862811
7.

Psychoonkologische Versorgung von Melanompatienten in zertifizierten Hautkrebszentren.

Meiss F, Loquai C, Weis J, Giesler JM, Reuter K, Nashan D.

J Dtsch Dermatol Ges. 2018 May;16(5):577-584. doi: 10.1111/ddg.13521_g. No abstract available.

PMID:
29750470
8.

Psycho-oncological care of melanoma patients in certified skin cancer centers.

Meiss F, Loquai C, Weis J, Giesler JM, Reuter K, Nashan D.

J Dtsch Dermatol Ges. 2018 May;16(5):576-582. doi: 10.1111/ddg.13521.

PMID:
29750461
9.

Exploring the Role of Wealth and Religion on the Ownership of Captive Lemurs in Madagascar Using Qualitative and Quantitative Data.

Reuter KE, Clarke TA, LaFleur M, Ratsimbazafy J, Holiniaina Kjeldgaard F, Rodriguez L, Schaeffer T, Schaefer MS.

Folia Primatol (Basel). 2018;89(1):81-96. doi: 10.1159/000477400. Epub 2018 Apr 10.

PMID:
29631263
10.

Profiling walking dysfunction in multiple sclerosis: characterisation, classification and progression over time.

Filli L, Sutter T, Easthope CS, Killeen T, Meyer C, Reuter K, Lörincz L, Bolliger M, Weller M, Curt A, Straumann D, Linnebank M, Zörner B.

Sci Rep. 2018 Mar 21;8(1):4984. doi: 10.1038/s41598-018-22676-0.

11.

Screening for convergence insufficiency in school-age children.

Menjivar AM, Kulp MT, Mitchell GL, Toole AJ, Reuter K.

Clin Exp Optom. 2018 Jul;101(4):578-584. doi: 10.1111/cxo.12661. Epub 2018 Mar 13.

PMID:
29534348
12.
13.

Lewis-Brønsted Acid Pairs in Ga/H-ZSM-5 To Catalyze Dehydrogenation of Light Alkanes.

Schreiber MW, Plaisance CP, Baumgärtl M, Reuter K, Jentys A, Bermejo-Deval R, Lercher JA.

J Am Chem Soc. 2018 Apr 11;140(14):4849-4859. doi: 10.1021/jacs.7b12901. Epub 2018 Mar 12.

PMID:
29488757
14.

Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach.

Döpking S, Plaisance CP, Strobusch D, Reuter K, Scheurer C, Matera S.

J Chem Phys. 2018 Jan 21;148(3):034102. doi: 10.1063/1.5004770.

PMID:
29352783
15.

Self-Amplifying RNA Vaccines Give Equivalent Protection against Influenza to mRNA Vaccines but at Much Lower Doses.

Vogel AB, Lambert L, Kinnear E, Busse D, Erbar S, Reuter KC, Wicke L, Perkovic M, Beissert T, Haas H, Reece ST, Sahin U, Tregoning JS.

Mol Ther. 2018 Feb 7;26(2):446-455. doi: 10.1016/j.ymthe.2017.11.017. Epub 2017 Dec 5.

16.

Alkali and Alkaline Earth Metal Derivatives of Disila-Bridged Podands: Coordination Chemistry and Structural Diversity.

Dankert F, Donsbach C, Mais CN, Reuter K, von Hänisch C.

Inorg Chem. 2018 Jan 2;57(1):351-359. doi: 10.1021/acs.inorgchem.7b02590. Epub 2017 Dec 12.

PMID:
29232126
17.

Nonadiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence.

Rittmeyer SP, Meyer J, Reuter K.

Phys Rev Lett. 2017 Oct 27;119(17):176808. doi: 10.1103/PhysRevLett.119.176808. Epub 2017 Oct 27.

PMID:
29219436
18.

Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions.

Lorenzi JM, Stecher T, Reuter K, Matera S.

J Chem Phys. 2017 Oct 28;147(16):164106. doi: 10.1063/1.4997286.

PMID:
29096493
19.

Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo.

Andersen M, Plaisance CP, Reuter K.

J Chem Phys. 2017 Oct 21;147(15):152705. doi: 10.1063/1.4989511.

PMID:
29055323
20.

Corrigendum: Chemical Activity of Thin Oxide Layers: Strong Interactions with the Support Yield a New Thin-Film Phase of ZnO.

Schott V, Oberhofer H, Birkner A, Xu M, Wang Y, Muhler M, Reuter K, Wöll C.

Angew Chem Int Ed Engl. 2017 Oct 2;56(41):12399. doi: 10.1002/anie.201708864. No abstract available.

PMID:
28961389
21.

Efficient Implicit Solvation Method for Full Potential DFT.

Sinstein M, Scheurer C, Matera S, Blum V, Reuter K, Oberhofer H.

J Chem Theory Comput. 2017 Nov 14;13(11):5582-5603. doi: 10.1021/acs.jctc.7b00297. Epub 2017 Oct 13.

PMID:
28910530
22.

Multi-Photon Absorption in Metal-Organic Frameworks.

Medishetty R, Nemec L, Nalla V, Henke S, Samoć M, Reuter K, Fischer RA.

Angew Chem Int Ed Engl. 2017 Nov 13;56(46):14743-14748. doi: 10.1002/anie.201706492. Epub 2017 Oct 24.

PMID:
28898510
23.

Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons.

Liu Z, Timmermann J, Reuter K, Scheurer C.

J Phys Chem B. 2018 Jan 18;122(2):770-779. doi: 10.1021/acs.jpcb.7b06709. Epub 2017 Sep 18.

PMID:
28832148
24.

USP Apparatus 4: a Valuable In Vitro Tool to Enable Formulation Development of Long-Acting Parenteral (LAP) Nanosuspension Formulations of Poorly Water-Soluble Compounds.

Forrest WP, Reuter KG, Shah V, Kazakevich I, Heslinga M, Dudhat S, Patel S, Neri C, Mao Y.

AAPS PharmSciTech. 2018 Jan;19(1):413-424. doi: 10.1208/s12249-017-0842-x. Epub 2017 Jul 28.

PMID:
28755052
25.

Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes.

Plaisance CP, van Santen RA, Reuter K.

J Chem Theory Comput. 2017 Aug 8;13(8):3561-3574. doi: 10.1021/acs.jctc.7b00362. Epub 2017 Jul 18.

PMID:
28657733
26.

Charge Transport in Molecular Materials: An Assessment of Computational Methods.

Oberhofer H, Reuter K, Blumberger J.

Chem Rev. 2017 Aug 9;117(15):10319-10357. doi: 10.1021/acs.chemrev.7b00086. Epub 2017 Jun 23.

PMID:
28644623
27.

Corrigendum: Formation Mechanism of the First Carbon-Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons.

Liu Y, Müller S, Berger D, Jelic J, Reuter K, Tonigold M, Sanchez-Sanchez M, Lercher JA.

Angew Chem Int Ed Engl. 2017 Jun 19;56(26):7342. doi: 10.1002/anie.201704600. No abstract available.

PMID:
28597523
28.

Unmet needs for information and psychosocial support in relation to quality of life and emotional distress: A comparison between gynecological and breast cancer patients.

Faller H, Brähler E, Härter M, Keller M, Schulz H, Wegscheider K, Weis J, Boehncke A, Reuter K, Richard M, Sehner S, Koch U, Mehnert A.

Patient Educ Couns. 2017 Oct;100(10):1934-1942. doi: 10.1016/j.pec.2017.05.031. Epub 2017 May 24.

PMID:
28592366
29.

Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization.

Diller K, Maurer RJ, Müller M, Reuter K.

J Chem Phys. 2017 Jun 7;146(21):214701. doi: 10.1063/1.4984072.

30.

Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials.

Heenen HH, Scheurer C, Reuter K.

Nano Lett. 2017 Jun 14;17(6):3884-3888. doi: 10.1021/acs.nanolett.7b01400. Epub 2017 May 22.

PMID:
28514174
31.

Crown Ether Complexes of Alkali-Metal Chlorides from SO2.

Reuter K, Rudel SS, Buchner MR, Kraus F, von Hänisch C.

Chemistry. 2017 Jul 18;23(40):9607-9617. doi: 10.1002/chem.201701174. Epub 2017 Jun 22.

PMID:
28464436
32.

Soaking suggests "alternative facts": Only co-crystallization discloses major ligand-induced interface rearrangements of a homodimeric tRNA-binding protein indicating a novel mode-of-inhibition.

Ehrmann FR, Stojko J, Metz A, Debaene F, Barandun LJ, Heine A, Diederich F, Cianférani S, Reuter K, Klebe G.

PLoS One. 2017 Apr 18;12(4):e0175723. doi: 10.1371/journal.pone.0175723. eCollection 2017.

33.

Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions.

Ringe S, Oberhofer H, Reuter K.

J Chem Phys. 2017 Apr 7;146(13):134103. doi: 10.1063/1.4978850.

PMID:
28390359
34.

Practice requirements for psychotherapeutic treatment of cancer patients in the outpatient setting-A survey among certified psychotherapists in Germany.

Singer S, Kojima E, Beckerle J, Kleining B, Schneider E, Reuter K.

Psychooncology. 2017 Aug;26(8):1093-1098. doi: 10.1002/pon.4427. Epub 2017 Apr 5.

PMID:
28317215
35.

Public health professionals' perceptions of mental health services in Equatorial Guinea, Central-West Africa.

Reuter PR, McGinnis SM, Reuter KE.

Pan Afr Med J. 2016 Dec 13;25:236. doi: 10.11604/pamj.2016.25.236.10220. eCollection 2016.

36.

Mediating Passive Tumor Accumulation through Particle Size, Tumor Type, and Location.

Perry JL, Reuter KG, Luft JC, Pecot CV, Zamboni W, DeSimone JM.

Nano Lett. 2017 May 10;17(5):2879-2886. doi: 10.1021/acs.nanolett.7b00021. Epub 2017 Apr 11.

37.

Synthesis of heteroatomic bridged paracyclophanes.

Reuter K, Maas RG, Reuter A, Kilgenstein F, Asfaha Y, von Hänisch C.

Dalton Trans. 2017 Apr 5;46(14):4530-4541. doi: 10.1039/c7dt00321h.

PMID:
28272641
38.

Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions.

Kalz KF, Kraehnert R, Dvoyashkin M, Dittmeyer R, Gläser R, Krewer U, Reuter K, Grunwaldt JD.

ChemCatChem. 2017 Jan 9;9(1):17-29. doi: 10.1002/cctc.201600996. Epub 2016 Nov 17.

39.

A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal-Organic Frameworks.

Medishetty R, Nalla V, Nemec L, Henke S, Mayer D, Sun H, Reuter K, Fischer RA.

Adv Mater. 2017 May;29(17). doi: 10.1002/adma.201605637. Epub 2017 Feb 20.

PMID:
28218491
40.

Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics.

Eckhard JF, Neuwirth D, Panosetti C, Oberhofer H, Reuter K, Tschurl M, Heiz U.

Phys Chem Chem Phys. 2017 Feb 22;19(8):5985-5993. doi: 10.1039/c6cp07631a.

PMID:
28181608
41.

Monitoring long-term efficacy of fampridine in gait-impaired patients with multiple sclerosis.

Filli L, Zörner B, Kapitza S, Reuter K, Lörincz L, Weller D, Sutter T, Killeen T, Gruber P, Petersen JA, Weller M, Linnebank M.

Neurology. 2017 Feb 28;88(9):832-841. doi: 10.1212/WNL.0000000000003656. Epub 2017 Feb 1.

42.

Perspective: On the active site model in computational catalyst screening.

Reuter K, Plaisance CP, Oberhofer H, Andersen M.

J Chem Phys. 2017 Jan 28;146(4):040901. doi: 10.1063/1.4974931.

PMID:
28147553
43.

First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO_{2}(110).

Stecher T, Reuter K, Oberhofer H.

Phys Rev Lett. 2016 Dec 30;117(27):276001. doi: 10.1103/PhysRevLett.117.276001. Epub 2016 Dec 29.

PMID:
28084745
44.

Rapid Decrease in Populations of Wild Ring-Tailed Lemurs (Lemur catta) in Madagascar.

LaFleur M, Clarke TA, Reuter K, Schaeffer T.

Folia Primatol (Basel). 2016;87(5):320-330. doi: 10.1159/000455121. Epub 2017 Jan 13.

45.

Endangered species: Illegal lemur trade grows in Madagascar.

Reuter KE, LaFleur M, Clarke TA.

Nature. 2017 Jan 11;541(7636):157. doi: 10.1038/541157d. No abstract available.

PMID:
28079085
46.

Phononic dissipation during "hot" adatom motion: A QM/Me study of O2 dissociation at Pd surfaces.

Bukas VJ, Reuter K.

J Chem Phys. 2017 Jan 7;146(1):014702. doi: 10.1063/1.4973244.

PMID:
28063428
47.

How Does a Shared Decision-Making (SDM) Intervention for Oncologists Affect Participation Style and Preference Matching in Patients with Breast and Colon Cancer?

Bieber C, Nicolai J, Gschwendtner K, Müller N, Reuter K, Buchholz A, Kallinowski B, Härter M, Eich W.

J Cancer Educ. 2018 Jun;33(3):708-715. doi: 10.1007/s13187-016-1146-7.

48.

A structural study of alkaline earth metal complexes with hybrid disila-crown ethers.

Dankert F, Reuter K, Donsbach C, von Hänisch C.

Dalton Trans. 2017 Jul 11;46(27):8727-8735. doi: 10.1039/c6dt04018g.

PMID:
27901158
49.

Dual Character Concepts in Social Cognition: Commitments and the Normative Dimension of Conceptual Representation.

Del Pinal G, Reuter K.

Cogn Sci. 2017 Apr;41 Suppl 3:477-501. doi: 10.1111/cogs.12456. Epub 2016 Nov 17.

PMID:
27859536
50.

Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs.

Rittmeyer SP, Ward DJ, Gütlein P, Ellis J, Allison W, Reuter K.

Phys Rev Lett. 2016 Nov 4;117(19):196001. Epub 2016 Nov 3.

PMID:
27858423

Supplemental Content

Loading ...
Support Center