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Items: 1 to 50 of 313

1.

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
2.

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.

3.

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
4.

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
5.

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
6.

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
7.

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
8.

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
9.

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
10.

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
11.

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
12.

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
13.

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
14.

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
15.

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
16.

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.

PMID:
28576083
17.

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
18.

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
19.

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.

20.

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
21.

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
22.

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.

23.

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.

24.

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
25.

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.

26.

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
27.

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
28.

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.

PMID:
28148629
29.

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
30.

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
31.

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.

32.

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
33.

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
34.

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. 2016 Dec 13. [Epub ahead of print]

PMID:
27966192
35.

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
36.

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
37.

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
38.

Synthesis and coordination ability of a partially silicon based crown ether.

Reuter K, Thiele G, Hafner T, Uhlig F, von Hänisch C.

Chem Commun (Camb). 2016 Nov 3;52(90):13265-13268.

PMID:
27775108
39.

The relevance of cortical lesions in patients with multiple sclerosis.

Geisseler O, Pflugshaupt T, Bezzola L, Reuter K, Weller D, Schuknecht B, Brugger P, Linnebank M.

BMC Neurol. 2016 Oct 21;16(1):204.

40.

PreTIS: A Tool to Predict Non-canonical 5' UTR Translational Initiation Sites in Human and Mouse.

Reuter K, Biehl A, Koch L, Helms V.

PLoS Comput Biol. 2016 Oct 21;12(10):e1005170. doi: 10.1371/journal.pcbi.1005170. eCollection 2016 Oct.

42.

Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110).

Kubas AM, Berger D, Oberhofer H, Maganas D, Reuter K, Neese F.

J Phys Chem Lett. 2016 Oct 3. [Epub ahead of print]

PMID:
27690453
43.

Virtual Screening for High Carrier Mobility in Organic Semiconductors.

Schober C, Reuter K, Oberhofer H.

J Phys Chem Lett. 2016 Oct 6;7(19):3973-3977. Epub 2016 Sep 27.

PMID:
27661442
44.

Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates.

Krautgasser K, Panosetti C, Palagin D, Reuter K, Maurer RJ.

J Chem Phys. 2016 Aug 28;145(8):084117. doi: 10.1063/1.4961259.

PMID:
27586914
45.

Twelve-Month and Lifetime Prevalence of Mental Disorders in Cancer Patients.

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

Psychother Psychosom. 2016;85(5):289-96. doi: 10.1159/000446991. Epub 2016 Aug 11.

PMID:
27508418
46.

Report on the sixth blind test of organic crystal structure prediction methods.

Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA Jr, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CR.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1.

47.

Random number generation deficits in patients with multiple sclerosis: Characteristics and neural correlates.

Geisseler O, Pflugshaupt T, Buchmann A, Bezzola L, Reuter K, Schuknecht B, Weller D, Linnebank M, Brugger P.

Cortex. 2016 Sep;82:237-243. doi: 10.1016/j.cortex.2016.05.007. Epub 2016 May 21.

48.

Communication: Charge-population based dispersion interactions for molecules and materials.

Stöhr M, Michelitsch GS, Tully JC, Reuter K, Maurer RJ.

J Chem Phys. 2016 Apr 21;144(15):151101. doi: 10.1063/1.4947214.

PMID:
27389199
49.

Making It Safe to Grow Old: A Financial Simulation Model for Launching MediCaring Communities for Frail Elderly Medicare Beneficiaries.

Bernhardt AK, Lynn J, Berger G, Lee JA, Reuter K, Davanzo J, Montgomery A, Dobson A.

Milbank Q. 2016 Sep;94(3):597-625. doi: 10.1111/1468-0009.12199. Epub 2016 Jul 4.

50.

Trial Promoter: A Web-Based Tool for Boosting the Promotion of Clinical Research Through Social Media.

Reuter K, Ukpolo F, Ward E, Wilson ML, Angyan P.

J Med Internet Res. 2016 Jun 29;18(6):e144. doi: 10.2196/jmir.4726.

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