Constant chemical potential approach for quantum chemical calculations in electrocatalysis

por Schneider, Wolfgang B, Auer, Alexander A
Publicado 2014

Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings

por Böhm, Karl-Heinz, Banert, Klaus, Auer, Alexander A.
Publicado 2014

Are Heavy Pnictogen‐π Interactions Really “π Interactions”?

por Schiavo, Eduardo, Bhattacharyya, Kalishankar, Mehring, Michael, Auer, Alexander A.
Publicado 2021

Balancing Donor‐Acceptor and Dispersion Effects in Heavy Main Group Element π Interactions: Effect of Substituents on the Pnictogen⋅⋅⋅π Arene Interaction

por Krasowska, Małgorzata, Fritzsche, Ana‐Maria, Mehring, Michael, Auer, Alexander A.
Publicado 2019

High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants

por Poidevin, Corentin, Stoychev, Georgi L., Riplinger, Christoph, Auer, Alexander A.
Publicado 2022

Studying Natural Buckyballs and Buckybowls in Fossil Materials

por Farmani, Zahra, Vetere, Alessandro, Poidevin, Corentin, Auer, Alexander A., Schrader, Wolfgang
Publicado 2020

A Supported Bismuth Halide Perovskite Photocatalyst for Selective Aliphatic and Aromatic C–H Bond Activation

por Dai, Yitao, Poidevin, Corentin, Ochoa‐Hernández, Cristina, Auer, Alexander A., Tüysüz, Harun
Publicado 2020

Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2

por Dittmer, Anneke, Stoychev, Georgi L., Maganas, Dimitrios, Auer, Alexander A., Neese, Frank
Publicado 2020

Triple Resonance Experiments for the Rapid Detection of (103)Rh NMR Shifts: A Combined Experimental and Theoretical Study into Dirhodium and Bismuth–Rhodium Paddlewheel Complexes

por Caló, Fabio P., Bistoni, Giovanni, Auer, Alexander A., Leutzsch, Markus, Fürstner, Alois
Publicado 2021

Nitrogen‐Functionalized Hydrothermal Carbon Materials by Using Urotropine as the Nitrogen Precursor

por Straten, Jan Willem, Schleker, Philipp, Krasowska, Małgorzata, Veroutis, Emmanouil, Granwehr, Josef, Auer, Alexander A., Hetaba, Walid, Becker, Sylvia, Schlögl, Robert, Heumann, Saskia
Publicado 2018

Radical Activation of N–H and O–H Bonds at Bismuth(II)

por Yang, Xiuxiu, Reijerse, Edward J., Bhattacharyya, Kalishankar, Leutzsch, Markus, Kochius, Markus, Nöthling, Nils, Busch, Julia, Schnegg, Alexander, Auer, Alexander A., Cornella, Josep
Publicado 2022

Evaluation of dispersion type metal···π arene interaction in arylbismuth compounds – an experimental and theoretical study

por Preda, Ana-Maria, Krasowska, Małgorzata, Wrobel, Lydia, Kitschke, Philipp, Andrews, Phil C, MacLellan, Jonathan G, Mertens, Lutz, Korb, Marcus, Rüffer, Tobias, Lang, Heinrich, Auer, Alexander A, Mehring, Michael
Publicado 2018