KÃ¤stner, Johannes: search on Z-Library

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1

Adsorption of H 2 on amorphous solid water studied with molecular dynamics simulations

Molpeceres, GermÃ¡n, KÃ¤stner, Johannes

Journal:

Physical Chemistry Chemical Physics

Year:

2020

Language:

english

File:

PDF, 4.07 MB

english, 2020

2

Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT

Dietrich, Carolin A., Schuldt, Robin, Born, Daniel, Solodenko, Helena, Schmitz, Guido, KÃ¤stner, Johannes

Journal:

Journal of Physical Chemistry A

Year:

2020

File:

PDF, 2.90 MB

2020

3

An algorithm to find minimum free-energy paths using umbrella integration

Bohner, Matthias U., Kästner, Johannes

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 794 KB

english, 2012

4

Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”

Kästner, Johannes, Thiel, Walter

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 339 KB

english, 2005

5

Umbrella integration in two or more reaction coordinates

Kästner, Johannes

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 771 KB

english, 2009

6

Superlinearly converging dimer method for transition state search

Kästner, Johannes, Sherwood, Paul

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 532 KB

english, 2008

7

The Fragmentation–Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations

Rommel, Judith B., Kästner, Johannes

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 3.17 MB

english, 2011

8

Analysis of the statistical error in umbrella sampling simulations by umbrella integration

Kästner, Johannes, Thiel, Walter

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 799 KB

english, 2006

9

Umbrella integration with higher-order correction terms

Kästner, Johannes

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 530 KB

english, 2012

10

Comment on âComputational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4â

Nandi, Ashim, Kozuch, Sebastian, KÃ¤stner, Johannes

Journal:

Chemical Physics Letters

Year:

2020

File:

PDF, 669 KB

2020

11

A Hessian Matrix Update Scheme for Transition-State Search based on Gaussian Process Regression

Denzel, Alexander, KÃ¤stner, Johannes

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 1.40 MB

2020

12

The Impact of Halogenated Phenylalanine Derivatives on NFGAIL Amyloid Formation

Chowdhary, Suvrat, Moschner, Johann, Mikolajczak, Dorian J., Becker, Maximilian, ThÃ¼nemann, Andreas F., KÃ¤stner, Claudia, Klemczak, Damian, Stegemann, Anne-Katrin, BÃ¶ttcher, Christoph, Metrangolo,

Journal:

Year:

2020

File:

PDF, 1.61 MB

2020

13

Rutheniumâcatalyzed Secondary Amine Formation Studied by Density Functional Theory

HÃ¼ckmann, Lukas, Alvarez-Barcia, Sonia, Fuhrer, Marina, Plietker, Bernd, KÃ¤stner, Johannes

Journal:

Year:

2020

File:

PDF, 2.40 MB

2020

14

Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials

Zaverkin, Viktor, KÃ¤stner, Johannes

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 1.14 MB

2020

15

Theoretische Chemie 2010

Auer, Alexander, KÃ¤stner, Johannes, Burghardt, Irene

Journal:

Nachrichten aus der Chemie

Year:

2011

Language:

german

File:

PDF, 2.66 MB

german, 2011

16

Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N -Heterocyclic Carbene Catalyst

Kesharwani, Manoj K., Elser, Iris, Musso, Janis V., Buchmeiser, Michael R., KÃ¤stner, Johannes

Journal:

Organometallics

Year:

2020

File:

PDF, 5.51 MB

2020

17

Gas-Phase Spectroscopic Characterization of Neutral and Ionic Polycyclic Aromatic Phosphorus Heterocycles (PAPHs)

Oliveira, Ricardo R, Molpeceres, GermÃ¡n, Fantuzzi, Felipe, QuitiÃ¡n-Lara, Heidy M, Boechat-Roberty, Heloisa M, KÃ¤stner, Johannes

Journal:

Monthly Notices of the Royal Astronomical Society

Year:

2020

File:

PDF, 6.58 MB

2020

18

Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase

Kästner, Johannes, Hemmen, Sascha, Blöchl, Peter E.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 777 KB

english, 2005

19

Radiation chemistry in astrochemical models: From the laboratory to the ISM

Shingledecker, Christopher N., Ivlev, Alexei, KÃ¤stner, Johannes, Herbst, Eric, Caselli, Paola

Journal:

Proceedings of the International Astronomical Union

Year:

2019

File:

PDF, 131 KB

2019

20

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

Kästner, Johannes, Carr, Joanne M., Keal, Thomas W., Thiel, Walter, Wander, Adrian, Sherwood, Paul

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 488 KB

english, 2009

21

Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling

Goumans, T. P. M., Kästner, Johannes

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.44 MB

english, 2011

22

Laparoscopic Liver Resection for Intrahepatic Cholangiocarcinoma: A Single-Center Experience

Haber, Philipp Konstantin, Wabitsch, Simon, KÃ¤stner, Anika, Andreou, Andreas, Krenzien, Felix, SchÃ¶ning, Wenzel, Pratschke, Johann, Schmelzle, Moritz

Journal:

Journal of Laparoendoscopic & Advanced Surgical Techniques

Year:

2020

File:

PDF, 129 KB

2020

23

Charge Distribution in Cationic Molybdenum Imido Alkylidene N -Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, MÃ¶ssbauer, and Catalysis Approach

Benedikter, Mathis, Musso, Janis, Kesharwani, Manoj K., Sterz, K. Leonard, Elser, Iris, Ziegler, Felix, Fischer, Felix, Plietker, Bernd, Frey, Wolfgang, KÃ¤stner, Johannes, Winkler, Mario, van Slagere

Journal:

Year:

2020

File:

PDF, 3.14 MB

2020

24

Highly Active Cooperative Lewis Acid â Ammonium Salt Catalyst for the Enantioselective Hydroboration of Ketones

Titze, Marvin, HeitkÃ¤mper, Juliane, Junge, Thorsten, KÃ¤stner, Johannes, Peters, RenÃ©

Journal:

Angewandte Chemie International Edition

Year:

2020

File:

PDF, 2.07 MB

2020

25

Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature

Rommel, Judith B., Kästner, Johannes

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 762 KB

english, 2011

26

Isomers in Interstellar Environments. I. The Case of Z- and E-cyanomethanimine

Shingledecker, Christopher N., Molpeceres, GermÃ¡n, Rivilla, VÃctor M., Majumdar, Liton, KÃ¤stner, Johannes

Journal:

The Astrophysical Journal

Year:

2020

File:

PDF, 1.18 MB

2020

27

Neural-Network Assisted Study of Nitrogen Atom Dynamics on Amorphous Solid Water. I. Adsorption & Desorption

Molpeceres, GermÃ¡n, Zaverkin, Viktor, KÃ¤stner, Johannes

Journal:

Monthly Notices of the Royal Astronomical Society

Year:

2020

File:

PDF, 1.84 MB

2020

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