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Article ; Online: Small Nuclear Quantum Effects in Scattering of H and D from Graphene.

Jiang, Hongyan / Tao, Xuecheng / Kammler, Marvin / Ding, Feizhi / Wodtke, Alec M / Kandratsenka, Alexander / Miller, Thomas F / Bünermann, Oliver

The journal of physical chemistry letters

2021 Volume 12, Issue 7, Page(s) 1991–1996

Abstract: We study nuclear quantum effects in H/D sticking to graphene, comparing scattering experiments ... while modest, arise primarily from carbon and not from H/D motion, confirming the importance of a C atom ... rehybridization mechanism associated with H/D sticking on graphene. ...

Abstract	We study nuclear quantum effects in H/D sticking to graphene, comparing scattering experiments at near-zero coverage with classical, quantized, and transition-state calculations. The experiment shows H/D sticking probabilities that are indistinguishable from one another and markedly smaller than those expected from a consideration of zero-point energy shifts of the chemisorption transition state. Inclusion of dynamical effects and vibrational anharmonicity via ring-polymer molecular dynamics (RPMD) yields results that are in good agreement with the experimental results. RPMD also reveals that nuclear quantum effects, while modest, arise primarily from carbon and not from H/D motion, confirming the importance of a C atom rehybridization mechanism associated with H/D sticking on graphene.
Language	English
Publishing date	2021-02-17
Publishing country	United States
Document type	Journal Article
ISSN	1948-7185
ISSN (online)	1948-7185
DOI	10.1021/acs.jpclett.0c02933
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.

Deaton, David N / Do, Young / Holt, Jason / Jeune, Michael R / Kramer, H Fritz / Larkin, Andrew L / Orband-Miller, Lisa A / Peckham, Gregory E / Poole, Chuck / Price, Daniel J / Schaller, Lee T / Shen, Ying / Shewchuk, Lisa M / Stewart, Eugene L / Stuart, J Darren / Thomson, Stephen A / Ward, Paris / Wilson, Joseph W / Xu, Tianshun /

Guss, Jeffrey H / Musetti, Caterina / Rendina, Alan R / Affleck, Karen / Anders, David / Hancock, Ashley P / Hobbs, Heather / Hodgson, Simon T / Hutchinson, Jonathan / Leveridge, Melanie V / Nicholls, Harry / Smith, Ian E D / Somers, Don O / Sneddon, Helen F / Uddin, Sorif / Cleasby, Anne / Mortenson, Paul N / Richardson, Caroline / Saxty, Gordon

Bioorganic & medicinal chemistry

2019 Volume 27, Issue 8, Page(s) 1456–1478

Abstract: ... to attenuate prostaglandin signaling, a fragment-based screen of hematopoietic prostaglandin D synthase was ...

Abstract	With the goal of discovering more selective anti-inflammatory drugs, than COX inhibitors, to attenuate prostaglandin signaling, a fragment-based screen of hematopoietic prostaglandin D synthase was performed. The 76 crystallographic hits were sorted into similar groups, with the 3-cyano-quinoline 1a (FP IC
MeSH term(s)	Animals ; Drug Discovery ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacokinetics ; Enzyme Inhibitors/pharmacology ; Humans ; Intramolecular Oxidoreductases/antagonists & inhibitors ; Intramolecular Oxidoreductases/chemistry ; Intramolecular Oxidoreductases/metabolism ; Lipocalins/antagonists & inhibitors ; Lipocalins/chemistry ; Lipocalins/metabolism ; Male ; Mice, Inbred C57BL ; Molecular Docking Simulation ; Quinolines/chemistry ; Quinolines/pharmacokinetics ; Quinolines/pharmacology
Chemical Substances	Enzyme Inhibitors ; Lipocalins ; Quinolines ; quinoline-3-carboxamide ; Intramolecular Oxidoreductases (EC 5.3.-) ; prostaglandin R2 D-isomerase (EC 5.3.99.2)
Language	English
Publishing date	2019-02-11
Publishing country	England
Document type	Journal Article
ZDB-ID	1161284-8
ISSN	1464-3391 ; 0968-0896
ISSN (online)	1464-3391
ISSN	0968-0896
DOI	10.1016/j.bmc.2019.02.017
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Article: Search for rare and forbidden decays D+ --> h+/- e+/- e+.

He, Q / Muramatsu, H / Park, C S / Thorndike, E H / Coan, T E / Gao, Y S / Liu, F / Artuso, M / Boulahouache, C / Blusk, S / Butt, J / Dorjkhaidav, O / Li, J / Menaa, N / Mountain, R / Nandakumar, R / Randrianarivony, K / Redjimi, R / Sia, R /

Skwarnicki, T / Stone, S / Wang, J C / Zhang, K / Csorna, S E / Bonvicini, G / Cinabro, D / Dubrovin, M / Briere, R A / Chen, G P / Chen, J / Ferguson, T / Tatishvili, G / Vogel, H / Watkins, M E / Rosner, J L / Adam, N E / Alexander, J P / Berkelman, K / Cassel, D G / Crede, V / Duboscq, J E / Ecklund, K M / Ehrlich, R / Fields, L / Galik, R S / Gibbons, L / Gittelman, B / Gray, R / Gray, S W / Hartill, D L / Heltsley, B K / Hertz, D / Jones, C D / Kandaswamy, J / Kreinick, D L / Kuznetsov, V E / Mahlke-Krüger, H / Meyer, T O / Onyisi, P U E / Patterson, J R / Peterson, D / Phillips, E A / Pivarski, J / Riley, D / Ryd, A / Sadoff, A J / Schwarthoff, H / Shi, X / Shepherd, M R / Stroiney, S / Sun, W M / Urner, D / Wilksen, T / Weaver, K M / Weinberger, M / Athar, S B / Avery, P / Breva-Newell, L / Patel, R / Potlia, V / Stoeck, H / Yelton, J / Rubin, P / Cawlfield, C / Eisenstein, B I / Gollin, G D / Karliner, I / Kim, D / Lowrey, N / Naik, P / Sedlack, C / Selen, M / White, E J / Williams, J / Wiss, J / Asner, D M / Edwards, K W / Besson, D / Pedlar, T K / Cronin-Hennessy, D / Gao, K Y / Gong, D T / Hietala, J / Kubota, Y / Klein, T / Lang, B W / Li, S Z / Poling, R / Scott, A W / Smith, A / Dobbs, S / Metreveli, Z / Seth, K K / Tomaradze, A / Zweber, P / Ernst, J / Severini, H / Dytman, S A / Love, W / Mehrabyan, S / Mueller, J A / Savinov, V / Li, Z / Lopez, A / Mendez, H / Ramirez, J / Huang, G S / Miller, D H / Pavlunin, V / Sanghi, B / Shipsey, I P J / Adams, G S / Cravey, M / Cummings, J P / Danko, I / Napolitano, J

Physical review letters

2005 Volume 95, Issue 22, Page(s) 221802

Abstract: Using 0.8 x 10(6) D+ D- pairs collected with the CLEO-c detector at the psi(3770) resonance ... we have searched for flavor-changing neutral current and lepton-number-violating decays of D+ mesons ... limits of B(D+ --> pi+ e+ e-) < 7.4 x 10(-6), B(D+ --> pi- e+ d+) < 3.6 x 10(-6), B(D+ --> K+ e+ e-) < 6 ...

Abstract	Using 0.8 x 10(6) D+ D- pairs collected with the CLEO-c detector at the psi(3770) resonance, we have searched for flavor-changing neutral current and lepton-number-violating decays of D+ mesons to final states with dielectrons. We find no indication of either, obtaining 90% confidence level upper limits of B(D+ --> pi+ e+ e-) < 7.4 x 10(-6), B(D+ --> pi- e+ d+) < 3.6 x 10(-6), B(D+ --> K+ e+ e-) < 6.2 x 10(-6), and B(D+ --> K- e+ e+) < 4.5 x 10(-6).
Language	English
Publishing date	2005-11-25
Publishing country	United States
Document type	Journal Article
ZDB-ID	208853-8
ISSN	1079-7114 ; 0031-9007
ISSN (online)	1079-7114
ISSN	0031-9007
DOI	10.1103/PhysRevLett.95.221802
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Article: Catalysis of H(2)/D(2) scrambling and other H/D exchange processes by [Fe]-hydrogenase model complexes.

Zhao, Xuan / Georgakaki, Irene P / Miller, Matthew L / Mejia-Rodriguez, Rosario / Chiang, Chao-Yi / Darensbourg, Marcetta Y

Inorganic chemistry

2002 Volume 41, Issue 15, Page(s) 3917–3928

Abstract: ... The Fe(II)(mu-H)Fe(II) complexes were compared for their ability to facilitate H/D exchange reactions ... by CO, the [(mu-H)(mu-pdt)[Fe(CO)(2)(PMe(3))](2)](+) complex shows H/D exchange activity with D(2 ... In the presence of light, H/D scrambling between D(2)O and H(2) is also promoted by the Fe(II)(mu-H)Fe(II ...

Abstract	Protonation of the [Fe]-hydrogenase model complex (mu-pdt)[Fe(CO)(2)(PMe(3))](2) (pdt = SCH(2)CH(2)CH(2)S) produces a species with a high field (1)H NMR resonance, isolated as the stable [(mu-H)(mu-pdt)[Fe(CO)(2)(PMe(3))](2)](+)[PF(6)](-) salt. Structural characterization found little difference in the 2Fe2S butterfly cores, with Fe.Fe distances of 2.555(2) and 2.578(1) A for the Fe-Fe bonded neutral species and the bridging hydride species, respectively (Zhao, X.; Georgakaki, I. P.; Miller, M. L.; Yarbrough, J. C.; Darensbourg, M. Y. J. Am. Chem. Soc. 2001, 123, 9710). Both are similar to the average Fe.Fe distance found in structures of three Fe-only hydrogenase active site 2Fe2S clusters: 2.6 A. A series of similar complexes (mu-edt)-, (mu-o-xyldt)-, and (mu-SEt)(2)[Fe(CO)(2)(PMe(3))](2) (edt = SCH(2)CH(2)S; o-xyldt = SCH(2)C(6)H(4)CH(2)S), (mu-pdt)[Fe(CO)(2)(PMe(2)Ph)](2), and their protonated derivatives likewise show uniformity in the Fe-Fe bond lengths of the neutral complexes and Fe.Fe distances in the cationic bridging hydrides. The positions of the PMe(3) and PMe(2)Ph ligands are dictated by the orientation of the S-C bonds in the (mu-SRS) or (mu-SR)(2) bridges and the subsequent steric hindrance of R. The Fe(II)(mu-H)Fe(II) complexes were compared for their ability to facilitate H/D exchange reactions, as have been used as assays of H(2)ase activity. In a reaction that is promoted by light but inhibited by CO, the [(mu-H)(mu-pdt)[Fe(CO)(2)(PMe(3))](2)](+) complex shows H/D exchange activity with D(2), producing [(mu-D)(mu-pdt)[Fe(CO)(2)(PMe(3))](2)](+) in CH(2)Cl(2) and in acetone, but not in CH(3)CN. In the presence of light, H/D scrambling between D(2)O and H(2) is also promoted by the Fe(II)(mu-H)Fe(II) catalyst. The requirement of an open site suggests that the key step in the reactions involves D(2) or H(2) binding to Fe(II) followed by deprotonation by the internal hydride base, or by external water. As indicated by similar catalytic efficiencies of members of the series, the nature of the bridging thiolates has little influence on the reactions. Comparison to [Fe]H(2)ase enzyme active site redox levels suggests that at least one Fe(II) must be available for H(2) uptake while a reduced or an electron-rich Fe(I)Fe(I) metal-metal bonded redox level is required for proton uptake.
MeSH term(s)	Catalysis ; Crystallography, X-Ray ; Hydrogen/chemistry ; Hydrogenase/chemistry ; Hydrogenase/metabolism ; Iron Compounds/chemistry ; Iron-Sulfur Proteins/chemistry ; Iron-Sulfur Proteins/metabolism ; Magnetic Resonance Spectroscopy ; Models, Molecular ; Molecular Conformation ; Molecular Structure ; Oxidation-Reduction ; Sulfur Compounds/chemistry ; Temperature
Chemical Substances	Iron Compounds ; Iron-Sulfur Proteins ; Sulfur Compounds ; Hydrogen (7YNJ3PO35Z) ; iron hydrogenase (EC 1.12.-) ; Hydrogenase (EC 1.12.7.2)
Language	English
Publishing date	2002-07-29
Publishing country	United States
Document type	Comparative Study ; Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
ZDB-ID	1484438-2
ISSN	1520-510X ; 0020-1669
ISSN (online)	1520-510X
ISSN	0020-1669
DOI	10.1021/ic020237r
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Article ; Online: Corroboration of theory for H + D2 --> D + HD (v' = 3, j' = 0) reactive scattering dynamics.

Goldberg, Noah T / Zhang, Jianyang / Miller, Daniel J / Zare, Richard N

The journal of physical chemistry. A

2008 Volume 112, Issue 39, Page(s) 9266–9268

Abstract: The differential cross section (DCS) for the reaction H + D2 --> D + HD (v' = 3, j' = 0) exhibits ...

Abstract	The differential cross section (DCS) for the reaction H + D2 --> D + HD (v' = 3, j' = 0) exhibits particularly rich dynamics; in addition to the expected direct recoil backscattering feature, a surprising time-delayed forward scattering feature appears that has been attributed to glory scattering arising from nearside and farside interference. This fact leads to a complex DCS that depends strongly on the collision energy. Its accurate calculation requires a fully quantum mechanical (QM) treatment. We report improved measurements of this DCS over the collision energy range 1.55 < or = E(coll) < or = 1.82 eV. Previous measurements using the core extraction method, while generally in agreement with theory, lacked sufficient resolution to capture all of the noteworthy behavior of the system; in the present work, we use ion imaging to observe many previously unresolved features of the DCS, particularly in the forward-scattered region. Agreement with QM calculations is found at all collision energies, reconciling an earlier discrepancy between experiment and theory near E(coll) = 1.54 eV.
Language	English
Publishing date	2008-10-02
Publishing country	United States
Document type	Journal Article
ISSN	1520-5215
ISSN (online)	1520-5215
DOI	10.1021/jp801187p
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Article ; Online: Tricarbonylchlorido(6′,7′-dihydro-5′H-spiro[cyclopentane-1,6′-dipyrido[3,2-d:2′,3′-f][1,3]diazepine]-κ2N1,N11)rhenium(I)

Oliver R. Clegg / Lindsay P. Harding / John W. Miller / Craig R. Rice

Acta Crystallographica Section E, Vol 69, Iss 10, Pp m526-m

2013 Volume 526

Abstract: ... between the pryridine rings is 10.91 (12)°. In the crystal, N—H.Cl hydrogen bonds link complex molecules ...

Abstract	In the title compound, [ReCl(C15H16N4)(CO)3], the ReI ion is coordinated in a distorted octahedral geometry by one Cl atom, two N atoms of the bidentate ligand and three carbonyl groups. The cyclopentane group is orientated in a transoid fashion with respect to the chloride ligand. The dihedral angle between the pryridine rings is 10.91 (12)°. In the crystal, N—H.Cl hydrogen bonds link complex molecules, forming a two-dimensional network parallel to (001).
Keywords	Chemistry ; QD1-999
Language	English
Publishing date	2013-10-01T00:00:00Z
Publisher	International Union of Crystallography
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Tricarbonylchlorido(6′,7′-dihydro-5′H-spiro[cyclohexane-1,6′-dipyrido[3,2-d:2′,3′-f][1,3]diazepine]-κ2N1,N11)rhenium(I)

Oliver R. Clegg / Lindsay P. Harding / John W. Miller / Craig R. Rice

Acta Crystallographica Section E, Vol 69, Iss 10, Pp m527-m

2013 Volume 527

Abstract: ... group is orientated in a transoid fashion with respect to the chloride ligand. In the crystal, N—H.Cl ...

Abstract	In the title compound, [ReCl(C16H18N4)(CO)3], the ReI ion is coordinated in a distorted octahedral geometry by one Cl atom, two N atoms of the bidentate ligand and three carbonyl groups. The cyclohexane group is orientated in a transoid fashion with respect to the chloride ligand. In the crystal, N—H.Cl hydrogen bonds link complex molecules, forming a two-dimensional network parallel to (100).
Keywords	Chemistry ; QD1-999
Language	English
Publishing date	2013-10-01T00:00:00Z
Publisher	International Union of Crystallography
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: H/D exchange reactions in dinuclear iron thiolates as activity assay models of Fe-H2ase.

Zhao, X / Georgakaki, I P / Miller, M L / Yarbrough, J C / Darensbourg, M Y

Journal of the American Chemical Society

2001 Volume 123, Issue 39, Page(s) 9710–9711

MeSH term(s)	Bacterial Proteins/chemistry ; Deuterium/chemistry ; Hydrogen/chemistry ; Hydrogenase/chemistry ; Iron-Sulfur Proteins/chemistry ; Sulfhydryl Compounds/chemistry
Chemical Substances	Bacterial Proteins ; Iron-Sulfur Proteins ; Sulfhydryl Compounds ; Hydrogen (7YNJ3PO35Z) ; Deuterium (AR09D82C7G) ; iron hydrogenase (EC 1.12.-) ; Hydrogenase (EC 1.12.7.2) ; thiolactic acid (O5U6967KGF)
Language	English
Publishing date	2001-10-03
Publishing country	United States
Document type	Letter ; Research Support, Non-U.S. Gov't ; Research Support, U.S. Gov't, Non-P.H.S.
ZDB-ID	3155-0
ISSN	1520-5126 ; 0002-7863
ISSN (online)	1520-5126
ISSN	0002-7863
DOI	10.1021/ja0167046
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Book: Die Welt des D. H. Lawrence

Miller, Henry

e. Huldigung

(Rororo ; 5140)

1983

Title translation	The world of Lawrence <dt.>
Author's details	Henry Miller. Hrsg. mit e. Einl. u. Anm. von Evelyn J. Hintz u. John J. Teunissen. Aus d. Amerikan. übers. von Walter Schürenberg
Series title	Rororo ; 5140
Language	Undetermined
Size	280 S
Edition	Dt. Erstausg
Document type	Book
ISBN	3499151405 ; 9783499151408
Database	Former special subject collection: coastal and deep sea fishing

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Article: Structure-activity relationships of non-imidazole H(3) receptor ligands. Part 2: binding preference for D-amino acids motifs.

Faghih, Ramin / Dwight, Wesley / Black, Larry / Liu, Huaqing / Gentles, Robert / Phelan, Kathleen / Esbenshade, Timothy A / Ireland, Lynne / Miller, Thomas R / Kang, Chae-Hee / Krueger, Kathy M / Fox, Gerard B / Hancock, Arthur A / Bennani, Youssef L

Bioorganic & medicinal chemistry letters

2002 Volume 12, Issue 15, Page(s) 2035–2037

Abstract: Structure-activity relationship studies on novel non-imidazole, D-amino acid containing ligands ... of histamine 3 receptors are presented. A-304121 is a D-alanine piperazine amide with high affinity at the rat ... H(3) receptor. ...

Abstract	Structure-activity relationship studies on novel non-imidazole, D-amino acid containing ligands of histamine 3 receptors are presented. A-304121 is a D-alanine piperazine amide with high affinity at the rat H(3) receptor.
MeSH term(s)	Acylation ; Amino Acid Motifs ; Amino Acids/chemistry ; Amino Acids/metabolism ; Animals ; Binding, Competitive ; Biological Availability ; Cerebral Cortex/metabolism ; Histamine Antagonists/chemistry ; Histamine Antagonists/metabolism ; Humans ; Kinetics ; Ligands ; Piperazines/chemistry ; Rats ; Receptors, Histamine H1/metabolism ; Receptors, Histamine H2/metabolism ; Receptors, Histamine H3/drug effects ; Receptors, Histamine H3/metabolism ; Structure-Activity Relationship
Chemical Substances	Amino Acids ; Histamine Antagonists ; Ligands ; Piperazines ; Receptors, Histamine H1 ; Receptors, Histamine H2 ; Receptors, Histamine H3
Language	English
Publishing date	2002-08-05
Publishing country	England
Document type	Journal Article
ZDB-ID	1063195-1
ISSN	1464-3405 ; 0960-894X
ISSN (online)	1464-3405
ISSN	0960-894X
DOI	10.1016/s0960-894x(02)00310-4
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Zs.A 3203: Show issues

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