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Items: 1 to 50 of 485

1.

Assessing the properties of supercritical water in terms of structural dynamics and electronic polarization effects.

Schienbein P, Marx D.

Phys Chem Chem Phys. 2019 Nov 13. doi: 10.1039/c9cp05610f. [Epub ahead of print]

PMID:
31720610
2.

Quantum nature of the hydrogen bond from ambient conditions down to ultra-low temperatures.

Schran C, Marx D.

Phys Chem Chem Phys. 2019 Nov 8. doi: 10.1039/c9cp04795f. [Epub ahead of print]

PMID:
31702755
3.

Settling the Long-Standing Debate on the Proton Storage Site of the Prototype Light-Driven Proton Pump Bacteriorhodopsin.

Tripathi R, Forbert H, Marx D.

J Phys Chem B. 2019 Nov 14;123(45):9598-9608. doi: 10.1021/acs.jpcb.9b09608. Epub 2019 Nov 4.

PMID:
31638811
4.

Quantum Microsolvation of Protonated Methane with ^{4}He: Large-Amplitude Motion Heavily Influences Bosonic Exchange.

Uhl F, Marx D.

Phys Rev Lett. 2019 Sep 20;123(12):123002. doi: 10.1103/PhysRevLett.123.123002.

PMID:
31633943
5.

Comment on "Inter/Intramolecular Bonds in TH5+ (T = C/Si/Ge): H2 as Tetrel Bond Acceptor and the Uniqueness of Carbon Bonds".

Marx D.

J Phys Chem A. 2019 Oct 24;123(42):9240-9241. doi: 10.1021/acs.jpca.9b06159. Epub 2019 Sep 25. No abstract available.

PMID:
31525047
6.

Structure and thermodynamics of aqueous urea solutions from ambient to kilobar pressures: From thermodynamic modeling, experiments, and first principles simulations to an accurate force field description.

Hölzl C, Kibies P, Imoto S, Noetzel J, Knierbein M, Salmen P, Paulus M, Nase J, Held C, Sadowski G, Marx D, Kast SM, Horinek D.

Biophys Chem. 2019 Nov;254:106260. doi: 10.1016/j.bpc.2019.106260. Epub 2019 Sep 3.

PMID:
31522071
7.

Hydrogen-Bonding in Liquid Water at Multikilobar Pressures.

Vondracek H, Imoto S, Knake L, Schwaab G, Marx D, Havenith M.

J Phys Chem B. 2019 Sep 12;123(36):7748-7753. doi: 10.1021/acs.jpcb.9b06821. Epub 2019 Aug 28.

PMID:
31419128
8.

Acid solvation versus dissociation at "stardust conditions": Reaction sequence matters.

Mani D, de Tudela RP, Schwan R, Pal N, Körning S, Forbert H, Redlich B, van der Meer AFG, Schwaab G, Marx D, Havenith M.

Sci Adv. 2019 Jun 7;5(6):eaav8179. doi: 10.1126/sciadv.aav8179. eCollection 2019 Jun.

9.

Structural and Conformational Studies on Carboxamides of 5,6-Diaminouracils-Precursors of Biologically Active Xanthine Derivatives.

Marx D, Schnakenburg G, Grimme S, Müller CE.

Molecules. 2019 Jun 9;24(11). pii: E2168. doi: 10.3390/molecules24112168.

10.

How do ribozymes accommodate additional water molecules upon hydrostatic compression deep into the kilobar pressure regime?

Kumar N, Marx D.

Biophys Chem. 2019 Sep;252:106192. doi: 10.1016/j.bpc.2019.106192. Epub 2019 May 25.

PMID:
31173927
11.

Mechanical Activation Drastically Accelerates Amide Bond Hydrolysis, Matching Enzyme Activity.

Pill MF, East ALL, Marx D, Beyer MK, Clausen-Schaumann H.

Angew Chem Int Ed Engl. 2019 Jul 15;58(29):9787-9790. doi: 10.1002/anie.201902752. Epub 2019 Jun 24.

PMID:
31112349
12.

Patient Safety and the Just Culture.

Marx D.

Obstet Gynecol Clin North Am. 2019 Jun;46(2):239-245. doi: 10.1016/j.ogc.2019.01.003. Review.

PMID:
31056126
13.

Selective Nanomechanics of Aromatic versus Aliphatic Thiolates on Gold Surfaces.

Zoloff Michoff ME, Ribas-Arino J, Marx D.

Phys Rev Lett. 2019 Mar 1;122(8):086801. doi: 10.1103/PhysRevLett.122.086801.

PMID:
30932588
14.

Fast, Efficient, and Versatile Synthesis of 6-amino-5-carboxamidouracils as Precursors for 8-Substituted Xanthines.

Marx D, Wingen LM, Schnakenburg G, Müller CE, Scholz MS.

Front Chem. 2019 Feb 18;7:56. doi: 10.3389/fchem.2019.00056. eCollection 2019.

15.

Pressure response of the THz spectrum of bulk liquid water revealed by intermolecular instantaneous normal mode analysis.

Imoto S, Marx D.

J Chem Phys. 2019 Feb 28;150(8):084502. doi: 10.1063/1.5080381.

PMID:
30823759
16.

Understanding the Mechanocatalytic Conversion of Biomass: A Low-Energy One-Step Reaction Mechanism by Applying Mechanical Force.

Amirjalayer S, Fuchs H, Marx D.

Angew Chem Int Ed Engl. 2019 Apr 8;58(16):5232-5235. doi: 10.1002/anie.201811091. Epub 2019 Mar 12.

PMID:
30803114
17.

Toward theoretical terahertz spectroscopy of glassy aqueous solutions: partially frozen solute-solvent couplings of glycine in water.

Gupta PK, Esser A, Forbert H, Marx D.

Phys Chem Chem Phys. 2019 Feb 27;21(9):4975-4987. doi: 10.1039/c8cp07489e.

PMID:
30758388
18.

Restricting Solvation to Two Dimensions: Soft Landing of Microsolvated Ions on Inert Surfaces.

Daru J, Gupta PK, Marx D.

J Phys Chem Lett. 2019 Feb 21;10(4):831-835. doi: 10.1021/acs.jpclett.8b03801. Epub 2019 Feb 8.

PMID:
30707837
19.

Proteomics in Kidney Allograft Transplantation-Application of Molecular Pathway Analysis for Kidney Allograft Disease Phenotypic Biomarker Selection.

Marx D, Metzger J, Olagne J, Belczacka I, Faguer S, Colombat M, Husi H, Mullen W, Gwinner W, Caillard S.

Proteomics Clin Appl. 2019 Mar;13(2):e1800091. doi: 10.1002/prca.201800091. Epub 2019 Feb 4. Review.

PMID:
30680934
20.

Terahertz Spectra of Microsolvated Ions: Do They Reveal Bulk Solvation Properties?

Gupta PK, Schienbein P, Daru J, Marx D.

J Phys Chem Lett. 2019 Feb 7;10(3):393-398. doi: 10.1021/acs.jpclett.8b03188. Epub 2019 Jan 14.

PMID:
30607961
21.

Nanoconfined Water within Graphene Slit Pores Adopts Distinct Confinement-Dependent Regimes.

Ruiz-Barragan S, Muñoz-Santiburcio D, Marx D.

J Phys Chem Lett. 2019 Feb 7;10(3):329-334. doi: 10.1021/acs.jpclett.8b03530. Epub 2019 Jan 9.

PMID:
30571135
22.

Differential Spatial Gradients of Wheat Streak Mosaic Virus into Winter Wheat from a Central Mite-Virus Source.

Stilwell AR, Rundquist DC, Marx DB, Hein GL.

Plant Dis. 2019 Feb;103(2):338-344. doi: 10.1094/PDIS-01-18-0025-RE. Epub 2018 Dec 17.

PMID:
30562136
23.

Exposing catalytic versatility of GTPases: taking reaction detours in mutants of hGBP1 enzyme without additional energetic cost.

Tripathi R, Noetzel J, Marx D.

Phys Chem Chem Phys. 2019 Jan 2;21(2):859-867. doi: 10.1039/c8cp06343e.

PMID:
30556562
24.

Atomic-Scale Explanation of O2 Activation at the Au-TiO2 Interface.

Siemer N, Lüken A, Zalibera M, Frenzel J, Muñoz-Santiburcio D, Savitsky A, Lubitz W, Muhler M, Marx D, Strunk J.

J Am Chem Soc. 2018 Dec 26;140(51):18082-18092. doi: 10.1021/jacs.8b10929. Epub 2018 Dec 14.

PMID:
30453734
25.

Intracorporeal versus extracorporeal anastomosis for minimally invasive right colectomy: A multi-center propensity score-matched comparison of outcomes.

Cleary RK, Kassir A, Johnson CS, Bastawrous AL, Soliman MK, Marx DS, Giordano L, Reidy TJ, Parra-Davila E, Obias VJ, Carmichael JC, Pollock D, Pigazzi A.

PLoS One. 2018 Oct 24;13(10):e0206277. doi: 10.1371/journal.pone.0206277. eCollection 2018.

27.

Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation Down to Ultralow Temperatures at Coupled Cluster Accuracy.

Schran C, Brieuc F, Marx D.

J Chem Theory Comput. 2018 Oct 9;14(10):5068-5078. doi: 10.1021/acs.jctc.8b00705. Epub 2018 Sep 28.

PMID:
30217111
28.

Helium Tagging of Protonated Methane in Messenger Spectroscopy: Does It Interfere with the Fluxionality of CH5 + ?

Uhl F, Marx D.

Angew Chem Int Ed Engl. 2018 Nov 5;57(45):14792-14795. doi: 10.1002/anie.201808531. Epub 2018 Oct 12.

PMID:
30207025
29.

Four Needles in a Haystack: A Systematic Review Assessing Quality of Health Care in Specialty Practice by Practice Type.

Ellis SD, Karim SA, Vukas RR, Marx D, Uddin J.

Inquiry. 2018 Jan-Dec;55:46958018787041. doi: 10.1177/0046958018787041. Review.

30.

Dehydration of individual bovine trabeculae causes transition from ductile to quasi-brittle failure mode.

Frank M, Marx D, Nedelkovski V, Fischer JT, Pahr DH, Thurner PJ.

J Mech Behav Biomed Mater. 2018 Nov;87:296-305. doi: 10.1016/j.jmbbm.2018.07.039. Epub 2018 Aug 1.

PMID:
30103111
31.

Mechanistic role of nucleobases in self-cleavage catalysis of hairpin ribozyme at ambient versus high-pressure conditions.

Kumar N, Marx D.

Phys Chem Chem Phys. 2018 Aug 15;20(32):20886-20898. doi: 10.1039/c8cp03142h.

PMID:
30067263
32.

Proteomics biomarkers for solid tumors: Current status and future prospects.

Belczacka I, Latosinska A, Metzger J, Marx D, Vlahou A, Mischak H, Frantzi M.

Mass Spectrom Rev. 2019 Jan;38(1):49-78. doi: 10.1002/mas.21572. Epub 2018 Jun 11.

PMID:
29889308
33.

Performance of da Vinci Stapler during robotic-assisted right colectomy with intracorporeal anastomosis.

Johnson CS, Kassir A, Marx DS, Soliman MK.

J Robot Surg. 2019 Feb;13(1):115-119. doi: 10.1007/s11701-018-0828-z. Epub 2018 May 30.

PMID:
29846869
34.

Tagging effects on the mid-infrared spectrum of microsolvated protonated methane.

Esser A, Forbert H, Marx D.

Chem Sci. 2017 Dec 21;9(6):1560-1573. doi: 10.1039/c7sc04040g. eCollection 2018 Feb 14.

35.

High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium.

Schran C, Uhl F, Behler J, Marx D.

J Chem Phys. 2018 Mar 14;148(10):102310. doi: 10.1063/1.4996819.

PMID:
29544280
36.

Self-learning basic life support: A randomised controlled trial on learning conditions.

Pedersen TH, Kasper N, Roman H, Egloff M, Marx D, Abegglen S, Greif R.

Resuscitation. 2018 May;126:147-153. doi: 10.1016/j.resuscitation.2018.02.031. Epub 2018 Mar 6.

PMID:
29522830
37.

Aqueous TMAO solutions as seen by theoretical THz spectroscopy: hydrophilic versus hydrophobic water.

Imoto S, Forbert H, Marx D.

Phys Chem Chem Phys. 2018 Feb 28;20(9):6146-6158. doi: 10.1039/c7cp07003a.

PMID:
29457173
38.

Torquoselective Mechanochemical Activation of the Staudinger Reaction To Form β-Lactams.

Marx D, Menéndez MI.

J Org Chem. 2018 Feb 16;83(4):2438-2441. doi: 10.1021/acs.joc.7b03036. Epub 2018 Jan 25.

PMID:
29334463
39.

Solvation-Induced Changes in the Mechanism of Alcohol Oxidation at Gold/Titania Nanocatalysts in the Aqueous Phase versus Gas Phase.

Muñoz-Santiburcio D, Farnesi Camellone M, Marx D.

Angew Chem Int Ed Engl. 2018 Mar 19;57(13):3327-3331. doi: 10.1002/anie.201710791. Epub 2018 Feb 6.

PMID:
29323447
40.

Publisher's Note: Acid Dissociation in HCl-Water Clusters is Temperature Dependent and Cannot be Detected Based on Dipole Moments [Phys. Rev. Lett. 119, 223001 (2017)].

Pérez de Tudela R, Marx D.

Phys Rev Lett. 2017 Dec 22;119(25):259901. doi: 10.1103/PhysRevLett.119.259901. Epub 2017 Dec 20.

PMID:
29303300
41.

Proteomics and Metabolomics for AKI Diagnosis.

Marx D, Metzger J, Pejchinovski M, Gil RB, Frantzi M, Latosinska A, Belczacka I, Heinzmann SS, Husi H, Zoidakis J, Klingele M, Herget-Rosenthal S.

Semin Nephrol. 2018 Jan;38(1):63-87. doi: 10.1016/j.semnephrol.2017.09.007. Review.

PMID:
29291763
42.

Acid Dissociation in HCl-Water Clusters is Temperature Dependent and Cannot be Detected Based on Dipole Moments.

Pérez de Tudela R, Marx D.

Phys Rev Lett. 2017 Dec 1;119(22):223001. doi: 10.1103/PhysRevLett.119.223001. Epub 2017 Nov 28. Erratum in: Phys Rev Lett. 2017 Dec 22;119(25):259901.

PMID:
29286767
43.

Hydrophilic Solvation Dominates the Terahertz Fingerprint of Amino Acids in Water.

Esser A, Forbert H, Sebastiani F, Schwaab G, Havenith M, Marx D.

J Phys Chem B. 2018 Feb 1;122(4):1453-1459. doi: 10.1021/acs.jpcb.7b08563. Epub 2018 Jan 18.

PMID:
29281284
44.

Force-Induced Catastrophes on Energy Landscapes: Mechanochemical Manipulation of Downhill and Uphill Bifurcations Explains the Ring-Opening Selectivity of Cyclopropanes.

Wollenhaupt M, Schran C, Krupička M, Marx D.

Chemphyschem. 2018 Apr 5;19(7):837-847. doi: 10.1002/cphc.201701209. Epub 2018 Feb 27.

PMID:
29232496
45.

Secondary Repair of Posttraumatic Enophthalmos and Extraocular Movement Disorders.

Ali K, Schultz KP, Marx DP, Hollier LH, Buchanan EP.

Facial Plast Surg. 2017 Dec;33(6):606-612. doi: 10.1055/s-0037-1608781. Epub 2017 Dec 1. Review. No abstract available.

PMID:
29195241
46.

Liquid-Vapor Phase Diagram of RPBE-D3 Water: Electronic Properties along the Coexistence Curve and in the Supercritical Phase.

Schienbein P, Marx D.

J Phys Chem B. 2018 Apr 5;122(13):3318-3329. doi: 10.1021/acs.jpcb.7b09761. Epub 2017 Nov 17.

PMID:
29112439
47.

Nanoconfinement in Slit Pores Enhances Water Self-Dissociation.

Muñoz-Santiburcio D, Marx D.

Phys Rev Lett. 2017 Aug 4;119(5):056002. doi: 10.1103/PhysRevLett.119.056002. Epub 2017 Jul 31.

PMID:
28949727
48.

Influence of Protein Scaffold on Side-Chain Transfer Free Energies.

Marx DC, Fleming KG.

Biophys J. 2017 Aug 8;113(3):597-604. doi: 10.1016/j.bpj.2017.06.032.

49.

Bicanonical ab Initio Molecular Dynamics for Open Systems.

Frenzel J, Meyer B, Marx D.

J Chem Theory Comput. 2017 Aug 8;13(8):3455-3469. doi: 10.1021/acs.jctc.7b00263. Epub 2017 Jul 12.

PMID:
28636824
50.

Chemistry in nanoconfined water.

Muñoz-Santiburcio D, Marx D.

Chem Sci. 2017 May 1;8(5):3444-3452. doi: 10.1039/c6sc04989c. Epub 2017 Mar 20.

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