Publications complete lists of articles, posters, and contributions
Publications:
In preparation
(25)
Modulation of FAHD1 catalytic activity by selective single-point mutation.; Weiss, Alexander K. H.; Cappuccio, Elia; Kreidl, Karin; Ferlder, Björn; Etamad, Solmaz; Jansen-Dürr, Pidder; in preparation;
(24)
Identification of FAHD2a as homolog of FAHD1 in the cytosol.; Weiss, Alexander K. H.; Holzknecht, Max; Naschberger, Andreas; Rupp, Bernhard; Jansen-Dürr, Pidder; in preparation;
Submitted / in press
(23)
Oxaloacetate decarboxylase FAHD1 - a new regulator of mitochondrial function and senescence.; Etemad, Solmaz; Petit, Michèle; Weiss, Alexander K. H.; Schrattenholz, Andreas; Baraldo, Giorgia; Jansen-Dürr, Pidder; Mech. Ageing Dev., invited review, submitted;
(22)
Catalytic mechanism of the first eukaryotic oxaloacetate decarboxylase FAHD1.; Weiss, Alexander K. H.; Naschberger, Andreas; Loeffler, Johannes R.; Gstach, Hubert; Bowler, Mathew; Holzknecht, Max; Pittl, Annabella; Etemad, Solmaz; Dunzendorfer-Matt, Theresia; Scheffzek, Klaus; Liedl, Klaus R.; Jansen-Dürr, Pidder; submitted;
(21)
The fumarylacetoacetate hydrolase (FAH) superfamily of enzymes – multifunctional enzymes, from microbes to mitochondria.; Weiss, Alexander K. H.; Loeffler, Johannes R.; Gstach, Hubert; Liedl, Klaus R.; Jansen-Dürr, Pidder; Biochem. Soc. Trans., in press;
2016
(20)
The FAH Fold Meets the Krebs Cycle.; Jansen-Dürr, Pidder; Pircher, Haymo; Weiss, Alexander K. H.; Mol. Enzymol. Drug Targets 2(2016), 1–5; DOI:10.21767/2572-5475.100
2015
(19)
A Rigorous and Optimized Strategy for the Evaluation of the Boys Function Kernel in Molecular Electronic Structure Theory.; Weiss, Alexander K. H.; Ochsenfeld, Christian; J. Comput. Chem. 36(2015):18, 18; DOI:10.1002/jcc.23935
2014
(18)
A Dissociative Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation and Infrared Experiments Reveal Characteristics of the Strongly Hydrolytic Arsenic(III).; Canaval, Lorenz R.; Lutz, Oliver M. D.; Weiss, Alexander K. H.; Huck, Christian W.; Hofer, Thomas S.; Inorg. Chem. 53(2014):22, 11861; DOI:10.1021/ic4031156
(17)
Structure and water exchange of the hydrated thiosulfate ion in aqueous solution using QMCF MD simulation and large angle X-ray scattering.; Eklund, Lars; Hofer, Thomas S.; Weiss, Alexander K. H.; Tirler, Andreas O.; Persson, Ingmar; Dalton Trans. 43(2014), 12711; DOI:10.1039/c4dt01010h
(16)
Electronic Structure and Hydration of Tetramine Cobalt Hydride Complexes.; Bhattacharjee, Anirban; Weiss, Alexander K. H.; Artero, Vincent; Field, Martin J.; Hofer, Thomas S.; J. Phys. Chem. B 118(2014):20, 5551; DOI:10.1021/jp502651s
(15)
Ionized CO2 and SO2 in aqueous environment: Ab initio QMCF-MD studies.; Moin, Syed Tarique; Weiss, Alexander K. H.; Rode, Bernd M.; Theor. Chem., 1034(2014), 85; DOI:10.1016/j.comptc.2014.02.006
(14)
Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation.; Wiedemair, Martin J.; Weiss, Alexander K. H.; Rode, Bernd M.; Phys. Chem. Chem. Phys., 16(2014):16, 7368; DOI:10.1039/c3cp54986k
2013
(13)
A Comparative Quantum Mechanical Charge Field Study of Uranyl Mono- and Dicarbonate Species in Aqueous Solution.; Tirler, Andreas O.; Weiss, Alexander K. H.; Hofer, Thomas S.; J. Phys. Chem. B 117(2013):50, 16174; DOI:10.1021/jp407179s
(12)
Structure and dynamics of the Th4+-ion in aqueous solution – An ab initio QMCF-MD study.; Canaval, Canaval, Lorenz R.; Weiss, Alexander K. H.; Rode, Bernd M.; Comp. Theo. Chem. 1022(2013), 94; DOI:10.1016/j.comptc.2013.08.020
(11)
Solvation properties and behaviour of lutetium(III) in aqueous solution - A quantum chemical charge field (QMCF) study.; Hitzenberger, Manuel; Hofer, Thomas S.; Weiss, Alexander K. H.; J. Chem. Phys. 139(2013), 114306; DOI:10.1063/1.4820879
(10)
Dynamics of ligand exchange mechanism at Cu(II) in water: An ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region.; Moin, Syed T.; Hofer, Thomas S.; Weiss, Alexander K. H.; Rode, Bernd M.; J. Chem. Phys. 139(2013), 014503; DOI:10.1016/j.ejpb.2013.01.006
(9)
Urea in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCFMD).; Weiss, Alexander K. H.; Hofer, Thomas S.; Mol. BioSystems. 9(2013):9, 1864; DOI:10.1063/1.4811114
(8)
Comparison of NIR-chemical imaging with conventional NIR-, Raman and ATR-IR-spectroscopy for quantification of furosemide crystal polymorphs in ternary powder mixtures.; Schönbichler, Stefan A.; Bittner, Lukas K.; Weiss, Alexander K. H.; Griesser, U. J.; Pallua, Johannes D.; Huck, Christian W.; Eur J Pharm Biopharm., 84(2013):3, 616; DOI:10.1039/c3mb25522k
(7)
Exploiting the Capabilities of Quantum Chemical Simulations to Characterise the Hydration of Molecular Compounds.; Weiss, Alexander K. H.; Hofer, Thomas S.; Rsc Adv., 3(2013):6, 1606; DOI:10.1039/c2ra21873a
2012
(6)
Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation (QMCF-MD) of Bi3+ in Water; Khan, Ajmal; Weiss, Alexander K. H.; Uddin, Reaz; Randolf, Bernhard R.; Rode, Bernd M.; Hofer, Thomas S.; J. Phys. Chem. A, 116(2012):30, 8008; DOI:10.1021/jp301569k
(5)
A QMCF-MD Investigation of the Structure and Dynamics of Ce4+ In Aqueous Solution.; Lutz, Oliver M. D.; Hofer, Thomas S.; Randolf, Bernhard R.; Weiss, Alexander K. H; Rode, Bernd M.; Inorg. Chem. 51(2012):12, 6746; DOI: 10.1021/ic300385s
(4)
Guanidinium in Aqueous Solution studied by Quantum Mechanical Charge Field - Molecular Dynamics (QMCF-MD).; Weiss, Alexander K. H.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M.; Phys. Chem. Chem. Phys. 14(2012):19, 7027; DOI:10.1039/c2cp23497a
2011
(3)
Hydrogen Bond Formation of Formamide and N-Methylformamide in Aqueous Solution studied by Quantum Mechanical Charge Field - Molecular Dynamics (QMCF-MD).; Weiss, Alexander K. H.; Bhattacharjee, Anirban; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M.; Phys. Chem. Chem. Phys. 13(2011), 12173; DOI:10.1039/c1cp20669a
(2)
Hydration of highly charged ions.; Hofer, Thomas S.; Weiss, Alexander K. H.; Randolf, Bernhard R.; Rode, Bernd M.; Chem. Phys. Lett. 512(2011):4-6, 139; DOI: 10.1016/j.cplett.2011.05.060
2010
(1)
Structure and Dynamics of the Chromate Ion in Aqueous Solution. An ab Initio QMCF-MD Simulation.; Hinteregger, Ernst; Pribil, Andreas B.; Hofer, Thomas S.; Randolf, Bernhard R.; Weiss, Alexander K. H.; Rode, Bernd M.; Inorg. Chem., 49(2010):17, 7964; DOI: 10.1021/ic101001e
Poster presentations:
2014
(7)
Linear Scaling Quantum Chemistry with Periodic Boundary Conditions on GPU Hardware.; Weiss, Alexander K. H.; Kussmann, Jörg; Ochsenfeld, Christian; 50th Symposium for Theoretical Chemistry, Vienna / Austria, 2014.
(6)
Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation.; Wiedemair, Martin J.; Weiss, Alexander K. H.; Rode, Bernd M.; 50th Symposium for Theoretical Chemistry, Vienna / Austria, 2014.
2013
(5)
Grid-Based Evaluation Of The Boys Function Kernel Integral, Employing The Maple Package.; Weiss, Alexander K. H.; 49th Symposium for Theoretical Chemistry, Erlangen / Germany, 2013.
2011
(4)
Evaluation of hyperspectral imaging and classical vibrational spectroscopy for ternary polymorphic mixtures of furosemide.; Bittner, Lukas; Schönbichler, Stefan; Huck-Pezzei, Verena; Pallua, Johannes; Pezzei, Christine; Weiss, Alexander; Bonn, Guenther; Huck, Christian; 3rd Life Science Meeting of Innsbruck Universities, Igls / Austria, 2011.
(3)
Guanidinium in Aqueous Solution, Studied by Quantum Mechanical Charge Field - Molecular Dynamics (QMCF-MD).; Weiss, Alexander K. H.; Hofer, Thomas S.; Randolf, Bernhard R.; Bhattacharjee, Anirban; Rode, Bernd M.; 8th Liquid Matter Conference (LMC 8), Vienna / Austria, 2011.
(2)
Quantum-Mechanical Charge-Embedding, Employing the Wolf-Summation Damping Correction.; Weiss, Alexander K. H.; Hofer, Thomas S.; 47th Symposium for Theoretical Chemistry, Sursee / Switzerland, 2011.
2009
(1)
Hydrogen Bond Formation of Formamide and N-methylformamide using the Quantum Mechanical Charge Field Molecular Dynamics (QMCF/MD) approach.; Weiss, Alexander; Hofer, Thomas S.; Pribil, Andreas B.; Rode, Bernd M.; 31st International Conference on Solution Chemistry, Innsbruck / Austria, 2009.
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