The i-TTM model for ab initio-based ion-water interaction potentials. II. Alkali metal ion-water potential energy functions von Riera, Marc, Götz, Andreas W, Paesani, Francesco

Volltext

Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces von Riera, Marc, Mardirossian, Narbe, Bajaj, Pushp, Götz, Andreas W., Paesani, Francesco

Volltext

The Mechanism of Cellulose Hydrolysis by a Two-Step, Retaining Cellobiohydrolase Elucidated by Structural and Transition Path Sampling Studies von Knott, Brandon C, Haddad Momeni, Majid, Crowley, Michael F, Mackenzie, Lloyd F, Götz, Andreas W, Sandgren, Mats, Withers, Stephen G, Ståhlberg, Jerry, Beckham, Gregg T

Volltext

Low-order many-body interactions determine the local structure of liquid water von Riera, Marc, Lambros, Eleftherios, Nguyen, Thuong T, Götz, Andreas W, Paesani, Francesco

Volltext

MB-Fit: Software infrastructure for data-driven many-body potential energy functions von Bull-Vulpe, Ethan F., Riera, Marc, Götz, Andreas W., Paesani, Francesco

Volltext

Computer-aided drug design, quantum-mechanical methods for biological problems von Manathunga, Madushanka, Götz, Andreas W., Merz, Kenneth M.

Volltext

Molecular Insights into Chemical Reactions at Aqueous Aerosol Interfaces von Limmer, David T, Götz, Andreas W, Bertram, Timothy H, Nathanson, Gilbert M

Volltext

LPS from P. gingivalis and Hypoxia Increases Oxidative Stress in Periodontal Ligament Fibroblasts and Contributes to Periodontitis von Frede, S., Baumgarten, Georg, Appel, T., Jäger, Andreas, Rath-Deschner, B., Memmert, S., Gölz, L., Götz, Werner

Volltext

Uptake of N2O5 by aqueous aerosol unveiled using chemically accurate many-body potentials von Cruzeiro, Vinícius Wilian D., Galib, Mirza, Limmer, David T., Götz, Andreas W.

Volltext

Hypoxia and P. gingivalis Synergistically Induce HIF-1 and NF-κB Activation in PDL Cells and Periodontal Diseases von Gölz, L., Memmert, S., Rath-Deschner, B., Jäger, Andreas, Appel, T., Baumgarten, Georg, Götz, Werner, Frede, S.

Volltext

Isolation of precursor cells (PCs) from human dental follicle of wisdom teeth von Morsczeck, C., Götz, W., Schierholz, J., Zeilhofer, F., Kühn, U., Möhl, C., Sippel, C., Hoffmann, K.H.

Volltext

Effects of Microhydration on the Mechanisms of Hydrolysis and Cl− Substitution in Reactions of N2O5 and Seawater von McCaslin, Laura M., Götz, Andreas W., Johnson, Mark A., Gerber, R. Benny

Volltext

Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces von Bajaj, Pushp, Götz, Andreas W, Paesani, Francesco

Volltext

Coupled transport of electrons and protons in a bacterial cytochrome c oxidase-DFT calculated properties compared to structures and spectroscopies von Noodleman, Louis, Du, Wen-Ge Han, McRee, Duncan, Chen, Ying, Goh, Teffanie, Gotz, Andreas W.

Volltext

Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces” von Steinmann, Stephan N., Fleurat‐Lessard, Paul, Götz, Andreas W., Michel, Carine, Ferreira de Morais, Rodrigo, Sautet, Philippe

Volltext

Performance of high-power III-nitride light emitting diodes von Chen, G., Craven, M., Kim, A., Munkholm, A., Watanabe, S., Camras, M., Götz, W., Steranka, F.

Volltext

Combined quantum‐mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution von Pirojsirikul, Teerapong, Götz, Andreas W., Weare, John, Walker, Ross C., Kowalski, Karol, Valiev, Marat

Volltext

A high performance grid-based algorithm for computing QTAIM properties von Rodríguez, Juan I., Bader, Richard F.W., Ayers, Paul W., Michel, Carine, Götz, Andreas W., Bo, Carles

Volltext

Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties von Anderson, James S. M., Rodríguez, Juan I., Ayers, Paul W., Götz, Andreas W.

Volltext

DFT Calculations for Mössbauer Properties on Dinuclear Center Models of the Resting Oxidized Cytochrome c Oxidase von Han Du, Wen‐Ge, Götz, Andreas W., Noodleman, Louis

Volltext