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Items: 28

1.

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
2.

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.

3.

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
4.

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.

5.

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
6.

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
7.

Correlations in the Solute-Solvent Dynamics Reach Beyond the First Hydration Shell of Ions.

Schienbein P, Schwaab G, Forbert H, Havenith M, Marx D.

J Phys Chem Lett. 2017 Jun 1;8(11):2373-2380. doi: 10.1021/acs.jpclett.7b00713. Epub 2017 May 12.

PMID:
28488865
8.

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms.

Kuchenbecker D, Uhl F, Forbert H, Jansen G, Marx D.

Phys Chem Chem Phys. 2017 Mar 22;19(12):8307-8321. doi: 10.1039/c7cp00652g.

PMID:
28280806
9.

Correlated Particle Motion and THz Spectral Response of Supercritical Water.

Śmiechowski M, Schran C, Forbert H, Marx D.

Phys Rev Lett. 2016 Jan 15;116(2):027801. doi: 10.1103/PhysRevLett.116.027801. Epub 2016 Jan 15.

PMID:
26824567
10.

Water structure and solvation of osmolytes at high hydrostatic pressure: pure water and TMAO solutions at 10 kbar versus 1 bar.

Imoto S, Forbert H, Marx D.

Phys Chem Chem Phys. 2015 Oct 7;17(37):24224-37. doi: 10.1039/c5cp03069b. Epub 2015 Sep 1.

PMID:
26325021
11.

Solvation shell resolved THz spectra of simple aqua ions - distinct distance- and frequency-dependent contributions of solvation shells.

Śmiechowski M, Sun J, Forbert H, Marx D.

Phys Chem Chem Phys. 2015 Apr 7;17(13):8323-9. doi: 10.1039/c4cp05268d. Epub 2015 Jan 12.

PMID:
25579399
12.

Adding flexibility to the "particles-on-a-sphere" model for large-amplitude motion: POSflex force field for protonated methane.

Uhl F, Walewski Ł, Forbert H, Marx D.

J Chem Phys. 2014 Sep 14;141(10):104110. doi: 10.1063/1.4895473.

PMID:
25217907
13.

Solvation of molecules in superfluid helium enhances the "interaction induced localization" effect.

Walewski Ł, Forbert H, Marx D.

J Chem Phys. 2014 Apr 14;140(14):144305. doi: 10.1063/1.4870595.

PMID:
24735297
14.

Understanding THz spectra of aqueous solutions: glycine in light and heavy water.

Sun J, Niehues G, Forbert H, Decka D, Schwaab G, Marx D, Havenith M.

J Am Chem Soc. 2014 Apr 2;136(13):5031-8. doi: 10.1021/ja4129857. Epub 2014 Mar 21.

PMID:
24606118
15.

High resolution spectroscopy of HCl-water clusters: IR bands of undissociated and dissociated clusters revisited.

Letzner M, Gruen S, Habig D, Hanke K, Endres T, Nieto P, Schwaab G, Walewski Ł, Wollenhaupt M, Forbert H, Marx D, Havenith M.

J Chem Phys. 2013 Oct 21;139(15):154304. doi: 10.1063/1.4824858.

PMID:
24160510
16.

Spatial decomposition and assignment of infrared spectra of simple ions in water from mid-infrared to THz frequencies: Li(+)(aq) and F(-)(aq).

Smiechowski M, Forbert H, Marx D.

J Chem Phys. 2013 Jul 7;139(1):014506. doi: 10.1063/1.4812396.

PMID:
23822313
17.

Revealing the subtle interplay of thermal and quantum fluctuation effects on contact ion pairing in microsolvated HCl.

Walewski Ł, Forbert H, Marx D.

Chemphyschem. 2013 Mar 18;14(4):817-26. doi: 10.1002/cphc.201200695. Epub 2012 Nov 19.

PMID:
23161850
18.

Understanding the Origins of Dipolar Couplings and Correlated Motion in the Vibrational Spectrum of Water.

Heyden M, Sun J, Forbert H, Mathias G, Havenith M, Marx D.

J Phys Chem Lett. 2012 Aug 16;3(16):2135-40. doi: 10.1021/jz300748s. Epub 2012 Jul 30.

PMID:
26295760
19.

Constructing simple yet accurate potentials for describing the solvation of HCl/water clusters in bulk helium and nanodroplets.

Boese AD, Forbert H, Masia M, Tekin A, Marx D, Jansen G.

Phys Chem Chem Phys. 2011 Aug 28;13(32):14550-64. doi: 10.1039/c1cp20991d. Epub 2011 Jun 20.

PMID:
21687854
20.

Aggregation-induced chemical reactions: acid dissociation in growing water clusters.

Forbert H, Masia M, Kaczmarek-Kedziera A, Nair NN, Marx D.

J Am Chem Soc. 2011 Mar 23;133(11):4062-72. doi: 10.1021/ja1099209. Epub 2011 Feb 25.

PMID:
21351796
21.

Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics.

Sun J, Bousquet D, Forbert H, Marx D.

J Chem Phys. 2010 Sep 21;133(11):114508. doi: 10.1063/1.3481576.

PMID:
20866146
22.

Dissecting the THz spectrum of liquid water from first principles via correlations in time and space.

Heyden M, Sun J, Funkner S, Mathias G, Forbert H, Havenith M, Marx D.

Proc Natl Acad Sci U S A. 2010 Jul 6;107(27):12068-73. doi: 10.1073/pnas.0914885107. Epub 2010 Jun 21.

23.

Aggregation-induced dissociation of HCl(H2O)4 below 1 K: the smallest droplet of acid.

Gutberlet A, Schwaab G, Birer O, Masia M, Kaczmarek A, Forbert H, Havenith M, Marx D.

Science. 2009 Jun 19;324(5934):1545-8. doi: 10.1126/science.1171753.

24.

On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy.

Witt A, Ivanov SD, Shiga M, Forbert H, Marx D.

J Chem Phys. 2009 May 21;130(19):194510. doi: 10.1063/1.3125009.

PMID:
19466846
25.

Microsolvation of protonated methane: structures and energetics of CH5(+)(H2)n.

Witt A, Ivanov SD, Forbert H, Marx D.

J Phys Chem A. 2008 Dec 4;112(48):12510-7. doi: 10.1021/jp8054069.

PMID:
18998659
26.

Connecting structure to infrared spectra of molecular and autodissociated HCl--water aggregates.

Masia M, Forbert H, Marx D.

J Phys Chem A. 2007 Dec 13;111(49):12181-91. Epub 2007 Oct 4.

PMID:
17915839
27.

Fourth-order algorithms for solving the multivariable Langevin equation and the Kramers equation.

Forbert HA, Chin SA.

Phys Rev E Stat Nonlin Soft Matter Phys. 2001 Jan;63(1 Pt 2):016703. Epub 2000 Dec 27.

PMID:
11304389
28.

Dynamics of boson quantum films.

Clements BE, Forbert H, Krotscheck E, Lauter HJ, Saarela M, Tymczak CJ.

Phys Rev B Condens Matter. 1994 Sep 1;50(10):6958-6981. No abstract available.

PMID:
9974654

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