Anne-Marie Kelterer

Ao.Univ.-Prof. Dipl.-Ing. Dr.techn.

1991 …2019
If you made any changes in Pure these will be visible here soon.

Research Output 1991 2019

Filter
Article
2019

Anharmonicity of Vibrational Modes in Hydrogen Chloride-Water Mixtures

Perlt, E., Berger, S., Kirchner, B. & Kelterer, A-M., 2019, In : Journal of chemical theory and computation. 15, 4, p. 2535-2547 13 p.

Research output: Contribution to journalArticleResearchpeer-review

Molecular vibrations
hydrogen chlorides
Hydrochloric Acid
vibration mode
Morse potential

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

Ramek, M., Markovic, M., Mutapcic, I., Pejic, J., Kelterer, A-M. & Sabolovic, J., 4 Jul 2019, In : ChemistryOpen. 2019, 8, p. 852-868

Research output: Contribution to journalArticleResearchpeer-review

Open Access
2018

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

Finke, A. D., Zalibera, M., Confortin, D., Kelterer, A-M., Mensing, C., Haberland, S., Diederich, F. & Gescheidt-Demner, G., 2018, In : Chemistry - A European Journal. 24, 51, p. 13616-13623

Research output: Contribution to journalArticleResearchpeer-review

Competing Intramolecular Hydrogen Bond Strengths and Intermolecular Interactions in the 4-Aminobutanol-Water Complex

Hohl, J. A., Harris, M. W., Strasser, N., Kelterer, A-M. & Lavrich, R. J., 2018, In : The journal of physical chemistry (Washington, DC) / A. 122, 43, p. 8505-8510

Research output: Contribution to journalArticleResearchpeer-review

Installing lactone chain termini during photoinduced polymerization

Lauer, A., Steinkoenig, J., Jöckle, P., Kelterer, A-M., Unterreiner, A-N. & Barner-Kowollik, C., 28 Jun 2018, In : Polymer Chemistry. 9, 24, p. 3336-3341 6 p.

Research output: Contribution to journalArticleResearchpeer-review

Quantum chemical computation-based strategy for alternating least squares initialization in multivariate curve resolution analysis of spectral-pH data

Brasca, R., Kelterer, A-M., Maeder, M., Alcaráz, M. R. & Culzoni, M. J., 18 Apr 2018, In : Microchemical journal. 140, p. 183-188

Research output: Contribution to journalArticleResearchpeer-review

2017

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

Lee, Y-F., Kelterer, A-M., Matisz, G., Kunsági-Máté, S., Chung, C-Y. & Lee, Y-P., 12 Apr 2017, In : The journal of chemical physics. 146, p. 144308-1 - 144308-15

Research output: Contribution to journalArticleResearchpeer-review

Open Access

Insights into the Hydrogen Atom Transfer of the Blue Aroxyl

Kelterer, A-M., Grampp, G., Bächle, J. & Markovic, M., 30 Aug 2017, In : ChemPhysChem. 18, p. 2932-2938 7 p.

Research output: Contribution to journalArticleResearchpeer-review

Interplay of Intermolecular and Intramolecular Hydrogen Bonds on Complex Formation: The 3-Amino-propanol−Water van der Waals Complex

Khalil, A. S., Kelterer, A-M. & Lavrich, R. J., 10 Aug 2017, In : The journal of physical chemistry (Washington, DC) / A. 121, p. 6646-6651

Research output: Contribution to journalArticleResearchpeer-review

Sulfonic Membrane Sorption and Permeation Properties: Complementary Approaches to Select a Membrane for Pervaporation

Chappey, C., Fatyeyeva, K., Rynkowska, E., Kujawski, W., Karpenko-Jereb, L., Kelterer, A-M. & Marais, S., 9 Aug 2017, In : The journal of physical chemistry (Washington, DC) / B. 121, p. 8523-8538 16 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

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

Blasco, E., Sugawara, Y., Lederhose, P., Blinco, J. P., Kelterer, A-M. & Barner-Kowollik, C., 25 Jan 2017, In : ChemPhotoChem. 1, p. 159 - 163

Research output: Contribution to journalArticleResearchpeer-review

Wavelength-Dependent Photochemistry of Oxime Ester Photoinitiators

Fast, D., Lauer, A., Menzel, J. P., Kelterer, A-M., Gescheidt-Demner, G. & Barner-Kowollik, C., 2 Mar 2017, In : Macromolecules. 50, 5, p. 1815-1823 8 p.

Research output: Contribution to journalArticleResearchpeer-review

2016

Ab-initio study of cationic polymeric membranes in water and methanol

Karpenko-Jereb, L., Rynkowska, E., Kujawski, W., Lunghammer, S., Kujawa, J., Marais, S., Fatyeyeva, K., Chappey, C. & Kelterer, A-M., 2016, In : Ionics. 22, p. 357-367

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

Bis(mesitoyl)phosphinic acid: photo-triggered release of metaphosphorous acid in solution

Fast, D., Zalibera, M., Lauer, A., Eibel, A., Schweigert, C., Kelterer, A-M., Spichty, M., Neshchadin, D., Voll, D., Ernst, H., Liang, Y., Dietliker, K., Unterreiner, A-N., Barner-Kowollik, C., Grützmacher, H. & Gescheidt-Demner, G., 2 Aug 2016, In : Chemical Communications. 52, 64, p. 9917-9920

Research output: Contribution to journalArticleResearchpeer-review

Effect of the polar-nonpolar liquid mixtures on pervaporative behaviour of perfluorinated sulfonic membranes in lithium form

Rynkowska, E., Kujawa, J., Chappey, C., Fatyeyeva, K., Karpenko-Jereb, L., Kelterer, A-M., Marais, S. & Kujawski, W., 6 Jul 2016, In : Journal of membrane science. 58, p. 313-327 15 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File
Lithium
lithium
membranes
Membranes
Ions
2015

Rational design of long-wavelength absorbing and emitting carbostyrils aided by time-dependent density functional calculations

Kelterer, A-M., Uray, G. & Fabian, W. M., 2015, In : Computational & theoretical chemistry. 1055, p. 25-32

Research output: Contribution to journalArticleResearchpeer-review

Structural properties of methanol–water binary mixtures within the quantum cluster equilibrium model

Matisz, G., Kelterer, A-M., Fabian, W. M. & Kunsági-Máté, S., 2015, In : Physical chemistry, chemical physics. 17, p. 8467-8479

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

Systematic Assessment of the Photochemical Stability of Photoinitiator-Derived Macromolecular Chain Termini

Fast, D., Lauer, A., Kelterer, A-M., Frick, E., Neshchadin, D., Voll, D., Gescheidt-Demner, G. & Barner-Kowollik, C., 2015, In : Macromolecules. 48, 23, p. 8451-8460

Research output: Contribution to journalArticleResearchpeer-review

2014

A novel membrane transport model for polymer electrolyte fuel cell simulations

Karpenko-Jereb, L., Innerwinkler, P., Kelterer, A-M., Sternig, C., Fink, C., Tatschl, R. & Prenninger, P., 2014, In : International Journal of Hydrogen Energy. 39, 13, p. 7077-7088

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

A Theoretical Study on Trivalent Europium: From the Free Ion to the Water Complex

Holzer, C., Wernbacher, A., Senekowitsch, J. M., Gatterer, K. & Kelterer, A-M., 2014, In : The journal of physical chemistry (Washington, DC) / A. 118, p. 11499-11511

Research output: Contribution to journalArticleResearchpeer-review

Computational and experimental studies on the triplet states of various N-substituted 4,5,6,7-tetrachlorophthalimides

Kelterer, A-M., Mansha, A., Iftikhar, F. J., Zhang, Y., Wang, W., Xu, J-H. & Grampp, G., 2014, In : Journal of molecular modeling. 20, 7, p. 2344-13

Research output: Contribution to journalArticleResearchpeer-review

Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent models

Kelterer, A-M., Uray, G. & Fabian, W. M., 2014, In : Journal of molecular modeling. 20, 5, p. 2217-5

Research output: Contribution to journalArticleResearchpeer-review

2013

Conductometric and computational study of cationic polymer membranes in H+ and Na+ forms at various hydration levels

Karpenko-Jereb, L., Kelterer, A-M., Berezina, N. & Pimenov, A., 2013, In : Journal of membrane science. 444, 1, p. 127-138

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

Spectroscopic behavior of loratidine and desloratidine in different aqueous media conditions studied by means of TD-DFT calculations

Brasca, R., Romero, M. A., Goicoechea, H. C., Kelterer, A-M. & Fabian, W. M., 2013, In : Spectrochimica acta / A. 115, p. 250-258

Research output: Contribution to journalArticleResearchpeer-review

2012

Development of the membrane transport model for PEMFC simulations

Karpenko-Jereb, L., Innerwinkler, P., Kelterer, A-M., Fink, C., Prenninger, P. & Tatschl, R., 2012, In : Procedia engineering . 44, p. 388-390

Research output: Contribution to journalArticleResearchpeer-review

On the applicability of the molecular dynamics SCC-DFTB treatment on optical spectra for thiophene and phenyl containting oligomers

Lukes, V., Rimarcik, J., Rottmanová, L., Punyain, K., Klein, E. & Kelterer, A-M., 2012, In : Computational & theoretical chemistry. 999, p. 55-65

Research output: Contribution to journalArticleResearchpeer-review

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

Rottmanová, L., Punyain, K., Rimarcik, J., Lukes, V., Klein, E. & Kelterer, A-M., 2012, In : Acta chimica slovaca. 5, p. 21-28

Research output: Contribution to journalArticleResearch

2011

Application of the Quantum Cluster Equilibrium (QCE) Model for the Liquid Phase of Primary Alcohols Using B3LYP and B3LYP-D DFT Methods

Matisz, G., Kelterer, A-M., Fabian, W. M. & Kunsagi-Mate, S., 2011, In : The journal of physical chemistry (Washington, DC) / B. 115, 14, p. 3936-3941

Research output: Contribution to journalArticleResearchpeer-review

Coordination of methanol clusters to benzene: A computational study

Matisz, G., Kelterer, A-M., Fabian, W. M. & Kunsagi-Mate, S., 2011, In : The journal of physical chemistry (Washington, DC) / A. 115, 38, p. 10556-10564

Research output: Contribution to journalArticleResearchpeer-review

Theoretical and Spectroscopic Study of Ethyl 1,4-Dihydro-4-Oxoquinoline-3-Carboxylate and its 6-Fluoro and 8-Nitro Derivatives in Neutral and Radical Anion Forms

Rimarcik, J., Punyain, K., Lukes, V., Klein, E., Dvoranová, D., Kelterer, A-M., Milata, V., Lietava, J. & Brezova, V., 2011, In : Journal of molecular structure. 994, 1-3, p. 61-69

Research output: Contribution to journalArticleResearchpeer-review

Theoretical studies on the dimerization of substituted paraphenylenediamine radical cations

Punyain, K., Kelterer, A-M. & Grampp, G., 2011, In : Spectrochimica acta / A. 83, 1, p. 368-378

Research output: Contribution to journalArticleResearchpeer-review

2010

Full-dimensional Molecular Dynamics Simulation of Electronic Absorption Spectra of Ethyl 1,4-Dihydro-4-Oxoquinoline-3-Carboxylate and its 6-Fluoro and 8-Nitro Derivatives in Dimethyl Sulfoxide

Rimarcik, J., Punyain, K., Lukes, V., Klein, E., Kelterer, A-M., Milata, V. & Brezova, V., 2010, In : Acta chimica slovaca. 3, 2, p. 20-29

Research output: Contribution to journalArticleResearch

Noncovalent interaction between aniline and carbon nanotubes: Effect of nanotube diameter and the hydrogen-bonded solvent methanol on the adsorption energy and the photophysics

Peles-Lemli, B., Matisz, G., Kelterer, A-M., Fabian, W. M. F. & Kunsagi-Mate, S., 2010, In : The journal of physical chemistry (Washington, DC) / C. 114, 13, p. 5898-5905

Research output: Contribution to journalArticleResearchpeer-review

Photoinduced processes of 3-substituted 6-fluoro-1,4-dihydro-4-oxoquinoline derivatives: A theoretical and spectroscopic study

Rimarcik, J., Lukes, V., Klein, E., Kelterer, A-M., Milata, V., Vreckova, Z. & Brezova, V., 2010, In : Journal of photochemistry and photobiology / A. 211, 1, p. 47-58

Research output: Contribution to journalArticleResearchpeer-review

Weinhold's QCE model - A modified parameter fit. Model study of liquid methanol based on MP2 cluster geometries

Matisz, G., Fabian, W. M., Kelterer, A-M. & Kunsagi-Mate, S., 2010, In : Journal of molecular structure / Theochem. 956, 1-3, p. 103-109

Research output: Contribution to journalArticleResearchpeer-review

2009

Bisquinolines as chiral fluorophores - A combined experimental and computational study of absorption and emission characteristics

Uray, G., Kelterer, A-M., Hashim, J., Glasnov, T. N., Kappe, C. O. & Fabian, W. M., 2009, In : Journal of molecular structure. 929, 1-3, p. 85-96

Research output: Contribution to journalArticleResearchpeer-review

2008

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

Kappaun, S., Horner, S., Kelterer, A-M., Waich, K., Grasse, F., Graf, M., Romaner, L., Niedermair, F., Müllen, K., Grimsdale, A. C., Saf, R., List, E., Zojer, E. & Slugovc, C., 2008, In : Macromolecular chemistry and physics. 209, p. 2122-2134

Research output: Contribution to journalArticleResearchpeer-review

Theoretical Study of Structure, Electronic Properties, and Photophysics of Cyano-Substituted Thiophenes and Terthiophenes

Šolc, R., Lukeš, V., Klein, E., Griesser, M. & Kelterer, A-M., 2008, In : The journal of physical chemistry (Washington, DC) / A. 112, 43, p. 10931-10938

Research output: Contribution to journalArticleResearchpeer-review

Theoretical Study of Structure and Electronic Properties of Cyanosubstituted Pyrroles

Rimarčík, J., Lukeš, V., Klein, E., Griesser, M. & Kelterer, A-M., 2008, In : Chemical Physics. 353, p. 177-184

Research output: Contribution to journalArticleResearchpeer-review

2007

pH-Responsive Fluorene-Pyridine Copolymers: a Fundamental Study on the Effects of Protonation

Kappaun, S., Waich, K., Horner, S., Romaner, L., Kelterer, A-M., Mayr, T., Zojer, E. & Slugovc, C., 2007, In : Polymer preprints. 48, 1, p. 318-319

Research output: Contribution to journalArticleResearch

2005

ESR and ENDOR Investigations on Various Wurster's Radical Cations in Solution. Experimental Results, Theoretical ab initio, and DFT Calculations

Grampp, G., Kelterer, A-M., Landgraf, S., Sacher, M., Niethammer, D., Telo, J. P., Dias, R. M. B. & Vieira, A. J. S. C., 2005, In : Monatshefte für Chemie = Chemical monthly. 136, p. 519-536

Research output: Contribution to journalArticleResearchpeer-review

Fluorinated cellobiose and maltose as stand-ins for energy surface calculations

French, A. D., Johnson, G. P., Kelterer, A-M. & Csonka, G. I., 2005, In : Tetrahedron / Asymmetry. 16, p. 577-586

Research output: Contribution to journalArticleResearchpeer-review

2002

Quantum mechanics studies of the intrinsic conformation of trehalose

French, A. D., Johnson, G. P., Kelterer, A. M., Dowd, M. K. & Cramer, C. J., 16 May 2002, In : The journal of physical chemistry (Washington, DC) / A. 106, 19, p. 4988-4997 10 p.

Research output: Contribution to journalArticleResearchpeer-review

Trehalose
Quantum theory
Conformations
quantum mechanics
Interfacial energy
2001

HF/6-31G* Energy Surfaces for Disaccharide Analogs

French, A. D., Kelterer, A. M., Johnson, G. P., Dowd, M. K. & Cramer, C. J., 15 Jan 2001, In : Journal of Computational Chemistry. 22, 1, p. 65-78 14 p.

Research output: Contribution to journalArticleResearchpeer-review

Disaccharides
Surface Energy
Interfacial energy
Analogue
Conformation

QM/MM distortion energies in Di- and oligosaccharides complexed with proteins

French, A. D., Johnson, G. P., Kelterer, A. M., Dowd, M. K. & Cramer, C. J., 6 Jun 2001, In : International journal of quantum chemistry. 84, 4, p. 416-425 10 p.

Research output: Contribution to journalArticleResearchpeer-review

Disaccharides
Oligosaccharides
Conformations
linkages
proteins
Anions
Negative ions
anions
Molecules
Electrons

When anomeric effects collide

Cramer, C. J., Kelterer, A-M. & French, A. D., 2001, In : Journal of Computational Chemistry. 22, 11, p. 1194-1204

Research output: Contribution to journalArticleResearchpeer-review

2000

A QM/MM analysis of the conformations of crystalline sucrose moieties

French, A. D., Kelterer, A. M., Cramer, C. J., Johnson, G. P. & Dowd, M. K., 30 Jun 2000, In : Carbohydrate Research. 326, 4, p. 305-322 18 p.

Research output: Contribution to journalArticleResearchpeer-review

Molecular mechanics
Quantum theory
Mechanics
Sucrose
Conformations

B3LYP/6-31G*, RHF/6-31G* and MM3 heats of formation of disaccharide analogs

French, A. D., Kelterer, A. M., Johnson, G. P. & Dowd, M. K., 12 Dec 2000, In : Journal of molecular structure. 556, 1-3, p. 303-313 11 p.

Research output: Contribution to journalArticleResearchpeer-review

Disaccharides
Quantum theory
heat of formation
Mechanics
Sucrose

Constructing and evaluating energy surfaces of crystalline disaccharides

French, A. D., Kelterer, A. M., Johnson, G. P., Dowd, M. K. & Cramer, C. J., 2000, In : Journal of Molecular Graphics and Modelling. 18, 2, p. 95-107 13 p.

Research output: Contribution to journalArticleResearchpeer-review

Disaccharides
Interfacial energy
surface energy
Conformations
Crystalline materials