Search Results - "Canaval, Lorenz R"

Theoretical Study on the Extraction of Alkaline Earth Salts by 18-Crown-6: Roles of Counterions, Solvent Types and Extraction Temperatures by Hadisaputra, Saprizal, Canaval, Lorenz R, Pranowo, Harno Dwi, Armunanto, Ria

“…The roles of counterions, solvent types and extraction temperatures on the selectivity of 18-crown-6 (L) toward alkaline earth salts MX2 (M = Ca, Sr, Ba; X =…”
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Lithium(I) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation study by Prasetyo, Niko, Canaval, Lorenz R., Wijaya, Karna, Armunanto, Ria

“…•Very first application of QMCF-MD approach to study an ion Li+ in liquid ammonia.•Li(I) is coordinated to four ammonia molecules.•The first solvation shell is…”
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A Dissociative Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation and Infrared Experiments Reveal Characteristics of the Strongly Hydrolytic Arsenic(III) by Canaval, Lorenz R, Lutz, Oliver M. D, Weiss, Alexander K. H, Huck, Christian W, Hofer, Thomas S

“…This work presents a hybrid ab initio quantum mechanical/molecular mechanical simulation at the RI-MP2 level of theory investigating the hydrolysis process of…”
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Erbium(III) in Aqueous Solution: An Ab Initio Molecular Dynamics Study by Canaval, Lorenz R, Sakwarathorn, Theerathad, Rode, Bernd M, Messner, Christoph B, Lutz, Oliver M. D, Bonn, Günther K

“…Structural and dynamical properties of the erbium(III) ion in water have been obtained by means of ab initio quantum mechanical charge field molecular dynamics…”
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The hydration properties of Eu(II) and Eu(III): An ab initio quantum mechanical molecular dynamics study by Canaval, Lorenz R., Rode, Bernd M.

“…[Display omitted] •First QM/MM simulation of the europium cations in aqueous solution.•Insights into hydration structure and pico-second dynamics of the…”
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The hydration properties of Gd(III) and Tb(III): An ab initio quantum mechanical molecular dynamics study by Canaval, Lorenz R., Passler, Peter P., Rode, Bernd M.

“…[Display omitted] •First QM/MM simulation of the gadolinium(III) and terbium(III) cations in aqueous solution.•Insights into structure and vivid picosecond…”
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Theoretical study of substituent effects on Cs+/Sr2+–dibenzo-18-crown-6 complexes by Hadisaputra, Saprizal, Canaval, Lorenz R., Pranowo, Harno D., Armunanto, Ria

“…The effect of electron-donating and -withdrawing substituents of Cs + /Sr 2+ –dibenzo-18-crown-6 complexes was studied by density functional theory (DFT)…”
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Structure and dynamics of the Th4+-ion in aqueous solution – An ab initio QMCF-MD study by Canaval, Lorenz R., Weiss, Alexander K.H., Rode, Bernd M.

“…[Display omitted] •QMCF simulation of one of the few stable tetravalent ions in aqueous solution.•Full quantum mechanical treatment of the ion plus two…”
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Characteristics of selenate in aqueous solution – An ab initio QMCF-MD study by Sakwarathorn, Theerathad, Pongstabodee, Sangobtip, Vchirawongkwin, Viwat, Canaval, Lorenz R., Tirler, Andreas O., Hofer, Thomas S.

“…[Display omitted] •Very first QM/MM simulation (QMCF-MD) of the selenate anion in aqueous solution.•Broad analysis of the system studied: structure and…”
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Computational Vibrational Spectroscopy of glycine in aqueous solution – Fundamental considerations towards feasible methodologies by Lutz, Oliver M.D., Messner, Christoph B., Hofer, Thomas S., Canaval, Lorenz R., Bonn, Guenther K., Huck, Christian W.

“…[Display omitted] •A number of ab initio techniques are investigated for their quality and feasibility.•QM hydration was found to be mandatory for a proper…”
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