Anne-Marie Kelterer

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

1991 …2019
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Research Output 1991 2019

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1991

Intramolecular hydrogen bonding in 2-aminoethanol, 3-aminopropanol and 4-aminobutanol

Kelterer, A. M. & Ramek, M., 26 Jul 1991, In : Journal of molecular structure / Theochem. 232, C, p. 189-201 13 p.

Research output: Contribution to journalArticleResearchpeer-review

Propanolamines
Ethanolamine
Hydrogen Bonding
self consistent fields
Conformations
1992

Ab initio SCF investigation of 3-aminopropanol and 3-aminopropanal

Kelterer, A-M., Flock, M. & Ramek, M., 1992, In : Journal of molecular structure / Theochem. 276, p. 35-59

Research output: Contribution to journalArticleResearchpeer-review

Intramolecular interactions in beta-alanine, 3-aminopropanal and 3-aminopropanol

Ramek, M., Flock, M., Kelterer, A-M. & Cheng, V. K., 1992, In : Journal of molecular structure / Theochem. 276, p. 61-81

Research output: Contribution to journalArticleResearchpeer-review

1993

Ab initio SCF investigation of the potential energy surface of 4-aminobutanol

Kelterer, A-M. & Ramek, M., 1993, In : International journal of quantum chemistry. S27, p. 479-480

Research output: Contribution to journalArticleResearchpeer-review

1994

Basis set influence in ab initio calculations: The case of 2-aminoethanol and N-formylproline amide

Kelterer, A-M., Ramek, M., Frey, R. F., Cao, M. & Schäfer, L., 1994, In : Journal of molecular structure / Theochem. 310, p. 45-53

Research output: Contribution to journalArticleResearchpeer-review

1995

Theoretical structure investigations of N-acetyl-L-proline amide

Ramek, M., Kelterer, A-M., Teppen, B. J. & Schäfer, L., 1995, In : Journal of molecular structure. 352/253, p. 59-70

Research output: Contribution to journalArticleResearchpeer-review

1997

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

Ramek, M., Kelterer, A. M. & Nikolić, S., 1997, In : International journal of quantum chemistry. 65, 6, p. 1033-1045 13 p.

Research output: Contribution to journalArticleResearchpeer-review

Potential energy surfaces
Molecular mechanics
alanine
glycine
Proline

Ab initio investigation of conformation-transmission effects in 4,4-dimethylandrostan-3-one

Ramek, M., Kelterer, A-M., Newton, S. Q., van Alsenoy, C. & Schäfer, L., 1997, In : Journal of molecular structure / Theochem. 389, p. 241-250

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
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

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
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

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

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

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

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

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

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

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
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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

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

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
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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

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
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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
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Lithium
lithium
membranes
Membranes
Ions
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
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