Markus Meuwly: search on Z-Library

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1

An efficient water force field calibrated against intermolecular THz and Raman spectra

Sidler, David, Meuwly, Markus, Hamm, Peter

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 915 KB

english, 2018

2

High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning

Unke, Oliver T, Koner, Debasish, Patra, Sarbani, KÃ¤ser, Silvan, Meuwly, Markus

Journal:

Machine Learning: Science and Technology

Year:

2020

File:

PDF, 3.49 MB

2020

3

Potential energy surface and lower bound states of HCCH-Cl[sup −]

Meuwly, Markus, Wolynec, P. Peter, Bieske, Evan J.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 331 KB

english, 2002

4

Kinetic isotope effects and how to describe them

Karandashev, Konstantin, Xu, Zhen-Hao, Meuwly, Markus, Vaníček, Jiří, Richardson, Jeremy O.

Journal:

Structural Dynamics

Year:

2017

Language:

english

File:

PDF, 312 KB

english, 2017

5

Kinetics and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated Hemoglobin N

Meuwly, Markus, Das, Akshaya K.

Journal:

Angewandte Chemie International Edition

Year:

2018

Language:

english

File:

PDF, 6.55 MB

english, 2018

6

Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations

Jin, Haiyun, Goyal, Puja, Das, Akshaya Kumar, Gaus, Michael, Meuwly, Markus, Cui, Qiang

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 4.41 MB

english, 2015

7

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field

Devereux, Mike, Gresh, Nohad, Piquemal, Jean-Philip, Meuwly, Markus

Journal:

Journal of Computational Chemistry

Year:

2014

Language:

english

File:

PDF, 1.31 MB

english, 2014

8

The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydrates

Plattner, Nuria, Meuwly, Markus

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.11 MB

english, 2014

9

ML Models of Vibrating H 2 CO: Comparing Reproducing Kernels, FCHL and PhysNet

KÃ¤ser, Silvan, Koner, Debasish, Christensen, Anders S., von Lilienfeld, O. Anatole, Meuwly, Markus

Journal:

Journal of Physical Chemistry A

Year:

2020

File:

PDF, 2.77 MB

2020

10

Dyadic coping, insecure attachment, and cortisol stress recovery following experimentally induced stress.

Meuwly, Nathalie, Bodenmann, Guy, Germann, Janine, Bradbury, Thomas N., Ditzen, Beate, Heinrichs, Markus

Journal:

Journal of Family Psychology

Year:

2012

Language:

english

File:

PDF, 12.13 MB

english, 2012

11

Computational Chemistry for Elucidating Protein Function: Energetics and Dynamics of Myoglobin–Ligand Systems

Nutt, David R., Banushkina, Polina, Meuwly, Markus

Journal:

CHIMIA International Journal for Chemistry

Year:

2005

Language:

english

File:

PDF, 1001 KB

english, 2005

12

Preface to the special issue dedicated to John P. Maier

Meuwly, Markus, Willitsch, Stefan

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 361 KB

english, 2015

13

The Role of Water in the Stability of Wild-type and Mutant Insulin Dimers

Raghunathan, Shampa, El Hage, Krystel, Desmond, Jasmine L., Zhang, Lixian, Meuwly, Markus

Journal:

Journal of Physical Chemistry B

Year:

2018

Language:

english

File:

PDF, 3.18 MB

english, 2018

14

Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size

El Hage, Krystel, Hédin, Florent, Gupta, Prashant K, Meuwly, Markus, Karplus, Martin

Journal:

Year:

2018

Language:

english

File:

PDF, 4.53 MB

english, 2018

15

Palladium-Catalyzed Allylic Substitution: Reversible Formation of Allyl-Bridged Dinuclear Palladium(I) Complexes

Christian Markert, Markus Neuburger, Klaus Kulicke, Markus Meuwly, Andreas Pfaltz

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 186 KB

english, 2007

16

Atomistic Simulations of CO Vibrations in Ices Relevant to Astrochemistry

Nuria Plattner, Markus Meuwly

Journal:

Year:

2008

Language:

english

File:

PDF, 536 KB

english, 2008

17

Thermal Activation of Methane by MgO + : Temperature Dependent Kinetics, Reactive Molecular Dynamics Simulations and Statistical Modeling

Sweeny, Brendan, Pan, Hanqing, Kassem, Asmaa, Sawyer, Jordan, Ard, Shaun, Shuman, Nicholas S., Viggiano, Albert A., Brickel, Sebastian, Unke, Oliver Thorsten, Upadhyay, Meenu, Meuwly, Markus

Journal:

Physical Chemistry Chemical Physics

Year:

2020

Language:

english

File:

PDF, 2.85 MB

english, 2020

18

A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information

Unke, Oliver T., Meuwly, Markus

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.73 MB

english, 2018

19

Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence

Tubert-Brohman, Ivan, Schmid, Maurus, Meuwly, Markus

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 818 KB

english, 2009

20

Predictions of microwave and far-infrared transitions in He--H2+

Markus Meuwly, Jeremy M. Hutson

Journal:

Monthly Notices of the Royal Astronomical Society

Year:

1999

Language:

english

File:

PDF, 170 KB

english, 1999

21

pH-Dependent Coordination of Ag I Ions by Histidine: Experiment, Theory, and a Model for SilE

Mirolo, Laurent, Schmidt, Tobias, Eckhardt, Sonja, Meuwly, Markus, Fromm, Katharina M.

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 719 KB

english, 2013

22

Oxygen Migration Pathways in NO-bound Truncated Hemoglobin

Cazade, Pierre-André, Meuwly, Markus

Journal:

Year:

2012

Language:

english

File:

PDF, 1.74 MB

english, 2012

23

Realistic Energy Surfaces for Real-World Systems: An IMOMO CCSD(T):DFT Scheme for Rhodium-Catalyzed Hydroformylation with the 6-DPPon Ligand

Gellrich, Urs, Himmel, Daniel, Meuwly, Markus, Breit, Bernhard

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 1.57 MB

english, 2013

24

Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone

Howard, Daryl L., Kjaergaard, Henrik G., Huang, Jing, Meuwly, Markus

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.67 MB

english, 2015

25

A comparative analysis of clustering algorithms: O2 migration in truncated hemoglobin I from transition networks

Cazade, Pierre-André, Zheng, Wenwei, Prada-Gracia, Diego, Berezovska, Ganna, Rao, Francesco, Clementi, Cecilia, Meuwly, Markus

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 4.03 MB

english, 2015

26

MD simulations using distributed multipole electrostatics: Structural and spectroscopic properties of CO- and methane-containing clathrates

Plattner, Nuria, Bandi, Tobias, Doll, J. D., Freeman, David, Meuwly, Markus

Journal:

Molecular Physics

Year:

2008

Language:

english

File:

PDF, 1002 KB

english, 2008

27

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments and Partial Charges

Unke, Oliver Thorsten, Meuwly, Markus

Journal:

Journal of Chemical Theory and Computation

Year:

2019

Language:

english

File:

PDF, 4.01 MB

english, 2019

28

Inside Cover: Structural Identification of Spectroscopic Substates in Neuroglobin (ChemPhysChem 1/2010)

Karin Nienhaus, Stephan Lutz, Markus Meuwly, G. Ulrich Nienhaus

Journal:

Year:

2010

File:

PDF, 438 KB

2010

29

Ferric and Ferrous Iron in Nitroso-Myoglobin: Computer Simulations of Stable and Metastable States and Their Infrared Spectra

David R. Nutt, Markus Meuwly

Journal:

Year:

2007

Language:

english

File:

PDF, 350 KB

english, 2007

30

Microsolvation of the ammonium ion in argon: infrared spectra of NH4+Arn complexes (n = 1–7)

Otto Dopfer, Sergey A. Nizkorodov, Markus Meuwly, Evan J. Bieske, John P. Maier

Journal:

International Journal of Mass Spectrometry and Ion Processes

Year:

1997

Language:

english

File:

PDF, 787 KB

english, 1997

31

Energetics, dynamics and infrared spectra of the DNA base-pair analogue 2-pyridone�2-hydroxypyridine

Meuwly, Markus, M�ller, Andreas, Leutwyler, Samuel

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 525 KB

english, 2003

32

Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces

Danielsson, Jonas, Meuwly, Markus

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 1.10 MB

english, 2008

33

Vibrational Relaxation and Energy Migration of N -Methylacetamide in Water: The Role of Nonbonded Interactions

Cazade, Pierre-André, Hédin, Florent, Xu, Zhen-Hao, Meuwly, Markus

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 3.49 MB

english, 2015

34

A constant entropy increase model for the selection of parallel tempering ensembles

Sabo, Dubravko, Meuwly, Markus, Freeman, David L., Doll, J. D.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 105 KB

english, 2008

35

Quantum and Quasiclassical Trajectory Studies of Rotational Relaxation in Ar-N 2+ Collisions

Denis Alpizar, Otoniel, Unke, Oliver, Bemish, Raymond John, Meuwly, Markus

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 678 KB

english, 2017

36

Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone

Koner, Debasish, Meuwly, Markus

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 957 KB

2020

37

Quantifying the Importance of Protein Conformation on Ligand Migration in Myoglobin

Plattner, Nuria, Meuwly, Markus

Journal:

Biophysical Journal

Year:

2012

Language:

english

File:

PDF, 856 KB

english, 2012

38

Force Field Optimization using Dynamics and Ensemble Averaged Data: Vibrational Spectra and Relaxation in Bound MbCO

Devereux, Michael, Meuwly, Markus

Journal:

Journal of Chemical Information and Modeling

Year:

2010

Language:

english

File:

PDF, 1.34 MB

english, 2010

39

Grotthus-Type and Diffusive Proton Transfer in 7-Hydroxyquinoline·(NH 3 ) n Clusters

Meuwly, Markus, Bach, Andreas, Leutwyler, Samuel

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 157 KB

english, 2001

40

Hierarchical Numerical Solution of Smoluchowski Equations with Rough Potentials

Banushkina, Polina, Meuwly, Markus

Journal:

Journal of Chemical Theory and Computation

Year:

2005

Language:

english

File:

PDF, 149 KB

english, 2005

41

Quantum-chemistry based calibration of the alkali metal cation series (Li + Cs + ) for large-scale polarizable molecular mechanics/dynamics simulations

Dudev, Todor, Devereux, Mike, Meuwly, Markus, Lim, Carmay, Piquemal, Jean-Philip, Gresh, Nohad

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 1.03 MB

english, 2015

42

A Toolkit for The Construction of Reproducing Kernel-Based Representations of Data: Application to Multi-Dimensional Potential Energy Surfaces

Unke, Oliver Thorsten, Meuwly, Markus

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 878 KB

english, 2017

43

Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling

Pezzella, Marco, Unke, Oliver Thorsten, Meuwly, Markus

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 4.09 MB

english, 2018

44

Reaction Dynamics: Rules Change with Molecular Size

Prof. Dr. Markus Meuwly

Journal:

Year:

2012

Language:

english

File:

PDF, 240 KB

english, 2012

45

Protonation Equilibria of Hoechst 33258 in Aqueous Solution

Manfred Ladinig, Werner Leupin, Markus Meuwly, Michal Respondek, Jakob Wirz, Vincent Zoete

Journal:

Helvetica Chimica Acta

Year:

2005

Language:

english

File:

PDF, 339 KB

english, 2005

46

Atomistic simulations of reactive processes in the gas- and condensed-phase

Cazade, Pierre-André, Huang, Jing, Yosa, Juvenal, Szymczak, Jaroslaw J., Meuwly, Markus

Journal:

International Reviews in Physical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.59 MB

english, 2012

47

Computational Analysis of Methyl Transfer Reactions in Dengue Virus Methyltransferase

Schmidt, Tobias, Schwede, Torsten, Meuwly, Markus

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 2.77 MB

english, 2014

48

Ligand Migration between Internal Docking Sites in Photodissociated Carbonmonoxy Neuroglobin

Lutz, Stephan, Nienhaus, Karin, Nienhaus, G. Ulrich, Meuwly, Markus

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 4.63 MB

english, 2009

49

Morphing ab initio potentials: A systematic study of Ne–HF

Meuwly, Markus, Hutson, Jeremy M.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 430 KB

english, 1999

50

Simulation of proton transfer along ammonia wires: An “ab initio” and semiempirical density functional comparison of potentials and classical molecular dynamics

Meuwly, Markus, Karplus, Martin

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 1.05 MB

english, 2002

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