Search Results - "Kelterer, Anne-Marie"

Journal Article

Interaction of 5‐fluorouracil with β‐cyclodextrin: A density functional theory study with dispersion correction

by Buczek, Aneta Staś, Monika Hebenstreit, Christian Maller, Corina Broda, Małgorzata A Kupka, Teobald Kelterer, Anne‐Marie Published in International journal of quantum chemistry (05.03.2021)

“...Detailed studies on the stability, interaction, and microstructure of host‐guest complexes in the vacuum of 5‐fluorouracil (5FU) with β‐cyclodextrin (βCD) were...”

Journal Article

Exciton Coupling and Conformational Changes Impacting the Excited State Properties of Metal Organic Frameworks

by Windischbacher, Andreas Steiner, Luca Haldar, Ritesh Wöll, Christof Zojer, Egbert Kelterer, Anne-Marie Published in Molecules (Basel, Switzerland) (15.09.2020)

“...In recent years, the photophysical properties of crystalline metal-organic frameworks (MOFs) have become increasingly relevant for their potential application...”

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Journal Article

Insights into the Hydrogen‐Atom Transfer of the Blue Aroxyl

by Bächle, Josua Marković, Marijana Kelterer, Anne‐Marie Grampp, Günter Published in Chemphyschem (19.10.2017)

“...An experimental and theoretical study on hydrogen‐atom transfer dynamics in the hydrogen‐bonded substituted phenol/phenoxyl complex of the blue aroxyl...”

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Journal Article

Conformational Analyses of Physiological Binary and Ternary Copper(II) Complexes with l‐Asparagine and l‐Histidine; Study of Tridentate Binding of Copper(II) in Aqueous Solution...

by Ramek, Michael Marković, Marijana Mutapčić, Ilina Pejić, Jelena Kelterer, Anne‐Marie Sabolović, Jasmina Published in ChemistryOpen (Weinheim) (01.07.2019)

“...This study explores the structural properties and energy landscapes of the physiologically important bis(l‐asparaginato)copper(II) [Cu(l‐Asn)2] and...”

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Journal Article

Unprecedented Bifunctional Chemistry of Bis(acyl)phosphane Oxides in Aqueous and Alcoholic Media

by Schmallegger, Max Eibel, Anna Menzel, Jan P Kelterer, Anne‐Marie Zalibera, Michal Barner‐Kowollik, Christopher Grützmacher, Hansjörg Gescheidt, Georg Published in Chemistry : a European journal (05.07.2019)

“...Tailor‐made photoinitiators play an important role for efficient radical polymerisations in aqueous media, especially in hydrogel manufacturing...”

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Journal Article

The “Dark Side” of Germanium-Based Photoinitiators—Connecting Redox Properties and Optical Absorption

by Frühwirt, Philipp Liška, Alan Wasdin, Perry T Kelterer, Anne-Marie Haas, Michael Ludvík, Jiří Gescheidt, Georg Published in Organometallics (22.06.2020)

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Journal Article

Anharmonicity of Vibrational Modes in Hydrogen Chloride–Water Mixtures

by Perlt, Eva Berger, Sarah A Kelterer, Anne-Marie Kirchner, Barbara Published in Journal of chemical theory and computation (09.04.2019)

“...A thorough analysis of molecular vibrations in the binary system hydrogen chloride/water is presented considering a set of small mixed and pure clusters. In...”

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Journal Article

Charge‐Transfer Salts of 6,6‐Dicyanopentafulvenes: From Topology to Charge Separation in Solution

by Finke, Aaron D Zalibera, Michal Confortin, Daria Kelterer, Anne‐Marie Mensing, Christian Haberland, Sophie Diederich, François Gescheidt, Georg Published in Chemistry : a European journal (12.09.2018)

“...6,6‐Dicyanopentafulvene derivatives and metallocenes with redox potentials appropriate for forming their radical anions form highly persistent donor–acceptor...”

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Journal Article

Infrared absorption of methanol-water clusters (CH3OH)n(H2O), n = 1–4, recorded with the VUV-ionization/IR-depletion technique

by Lee, Yu-Fang Kelterer, Anne-Marie Matisz, Gergely Kunsági-Máté, Sándor Chung, Chao-Yu Lee, Yuan-Pern Published in The Journal of chemical physics (14.04.2017)

“...We recorded infrared (IR) spectra in the CH- and OH-stretching regions of size-selected clusters of methanol (M) with one water molecule (W), represented as...”

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Journal Article

When anomeric effects collide

by Cramer, Christopher J Kelterer, Anne‐Marie French, Alfred D Published in Journal of computational chemistry (01.08.2001)

“...Rotational coordinates about the C(3)–O(4) bonds of 2,4‐dioxaheptane (DOH) and 2,4,6‐trioxaheptane (TOH) are compared at correlated levels of electronic...”

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Journal Article

Ab initio study of cationic polymeric membranes in water and methanol

by Karpenko-Jereb, Larisa Karpenko-Jereb, Larisa Rynkowska, Edyta Rynkowska, Edyta Kujawski, Wojciech Kujawski, Wojciech Lunghammer, Sarah Lunghammer, Sarah Kujawa, Joanna Kujawa, Joanna Marais, Stéphane Marais, Stéphane Fatyeyeva, Kateryna Fatyeyeva, Kateryna Chappey, Corinne Chappey, Corinne Kelterer, Anne-Marie Kelterer, Anne-Marie Published in Ionics (01.03.2016)

“...The work is devoted to a computational study of three types of cationic polymeric membranes in Li+-ionic form, in water and methanol environments, at various...”

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Journal Article

Understanding Reactivity Patterns in Light‐Induced Nitrile Imine Mediated Tetrazole–Ene Cycloadditions

by Blasco, Eva Sugawara, Yuuki Lederhose, Paul Blinco, James P Kelterer, Anne‐Marie Barner‐Kowollik, Christopher Published in ChemPhotoChem (01.05.2017)

“...A rationale for predicting photochemical tetrazole activation in the popular nitrile imine mediated tetrazole–ene cycloaddition (NITEC) reaction, based on a...”

Journal Article

On Complex Formation between 5-Fluorouracil and β-Cyclodextrin in Solution and in the Solid State: IR Markers and Detection of Short-Lived Complexes by Diffusion NMR

by Melnikova, Daria L Badrieva, Zilya F Kostin, Mikhail A Maller, Corina Stas, Monika Buczek, Aneta Broda, Malgorzata A Kupka, Teobald Kelterer, Anne-Marie Tolstoy, Peter M Skirda, Vladimir D Published in Molecules (Basel, Switzerland) (03.12.2020)

“...In this work, the nuclear magnetic resonance (NMR) and IR spectroscopic markers of the complexation between 5-fluorouracil (5-FU) and β-cyclodextrin (β-CD) in...”

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Journal Article

Back Cover: Understanding Reactivity Patterns in Light‐Induced Nitrile Imine Mediated Tetrazole–Ene Cycloadditions (ChemPhotoChem 5/2017)

by Blasco, Eva Sugawara, Yuuki Lederhose, Paul Blinco, James P Kelterer, Anne‐Marie Barner‐Kowollik, Christopher Published in ChemPhotoChem (01.05.2017)

“...The Back Cover picture illustrates how photochemical tetrazole activation can be understood in nitrile imine mediated tetrazole–ene cycloaddition (NITEC)...”

Journal Article

HF/6‐31G energy surfaces for disaccharide analogs

by French, Alfred D Kelterer, Anne‐Marie Johnson, Glenn P Dowd, Michael K Cramer, Christopher J Published in Journal of computational chemistry (15.01.2001)

“...The HF/6‐31G* level of theory was used to calculate relaxed potential energy surfaces for 12 analogs of disaccharides. The analogs were made by replacing...”

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Journal Article

The Effect of Protonation on the Optical Properties of Conjugated Fluorene–Pyridine Copolymers

by Kappaun, Stefan Horner, Stephan Kelterer, Anne‐Marie Waich, Kerstin Grasse, Florian Graf, Michael Romaner, Lorenz Niedermair, Fabian Müllen, Klaus Grimsdale, Andrew C Saf, Robert List, Emil J. W Zojer, Egbert Slugovc, Christian Published in Macromolecular chemistry and physics (22.10.2008)

“...A series of conjugated alternating and statistical copolymers of fluorene and pyridine are synthesized and characterized. The compounds under investigation,...”

Journal Article

Theoretical study of 2-phenylpyrrole molecule using various quantum-chemical approaches

by Rottmannová, Lenka Punyain, Kraiwan Rimarčík, Ján Lukeš, Vladimír Klein, Erik Kelterer, Anne-Marie Published in Acta Chimica Slovaca (01.04.2012)

“...A systematic theoretical study of 2-phenylpyrrole (PhPy) is presented for its neutral and monocharged states. The calculations were performed using the...”

Journal Article

Installing lactone chain termini during photoinduced polymerization

by Lauer, Andrea Steinkoenig, Jan Jöckle, Philipp Kelterer, Anne-Marie Unterreiner, Andreas N Barner-Kowollik, Christopher Published in Polymer chemistry (2018-00-00)

“...We exploit the Thorpe–Ingold effect as a spontaneous end group transformation method during photo-induced polymerization of methacrylates using the functional...”

Journal Article

Ab initio and molecular mechanics conformational analysis of neutral L‐proline

by Ramek, Michael Kelterer, Anne‐Marie Nikolić, Sonja Published in International journal of quantum chemistry (1997)

“...The energetically low‐lying parts of the potential energy surface of l‐proline were investigated by ab initio (RHF/6‐311++G∗︁∗︁) calculations. The results are...”

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Journal Article

QM/MM distortion energies in di‐ and oligosaccharides complexed with proteins

by French, Alfred D Johnson, Glenn P Kelterer, Anne‐Marie Dowd, Michael K Cramer, Christopher J Published in International journal of quantum chemistry (2001)

“...To investigate whether linkages between monosaccharide residues are unusually distorted by their interactions with proteins, ϕ and ψ values for fragments of...”

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