Ursula Röthlisberger: search on Z-Library

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1

Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers

Mathew, Simon, Yella, Aswani, Gao, Peng, Humphry-Baker, Robin, Curchod, Basile F. E., Ashari-Astani, Negar, Tavernelli, Ivano, Rothlisberger, Ursula, Nazeeruddin, Md. Khaja, Grätzel, Michael

Journal:

Nature Chemistry

Year:

2014

Language:

english

File:

PDF, 2.27 MB

english, 2014

2

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Brunk, Elizabeth, Rothlisberger, Ursula

Journal:

Chemical Reviews

Year:

2015

Language:

english

File:

PDF, 10.49 MB

english, 2015

3

Green Oxidation Catalysts: Computational Design of High-Efficiency Models of Galactose Oxidase

Leonardo Guidoni, Katrin Spiegel, Martin Zumstein, Ursula Röthlisberger

Journal:

Angewandte Chemie

Year:

2004

Language:

english

File:

PDF, 134 KB

english, 2004

4

Nonadiabatic coupling vectors within linear response time-dependent density functional theory

Tavernelli, Ivano, Tapavicza, Enrico, Rothlisberger, Ursula

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 483 KB

english, 2009

5

Hydroxide and Proton Migration in Aquaporins

Jensen, Morten Ø., Röthlisberger, Ursula, Rovira, Carme

Journal:

Biophysical Journal

Year:

2005

Language:

english

File:

PDF, 872 KB

english, 2005

6

Low Inhibiting Power of N···CO Based Peptidomimetic Compounds against HIV-1 Protease: Insights from a QM/MM Study

Garrec, Julian, Cascella, Michele, Rothlisberger, Ursula, Fleurat-Lessard, Paul

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 2.80 MB

english, 2010

7

Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study †

Gossens, Christian, Tavernelli, Ivano, Rothlisberger, Ursula

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.80 MB

english, 2009

8

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

Tavernelli, Ivano, Curchod, Basile F. E., Rothlisberger, Ursula

Journal:

Physical Review A

Year:

2010

Language:

english

File:

PDF, 830 KB

english, 2010

9

Cisplatin Binding to DNA Oligomers from Hybrid Car-Parrinello/Molecular Dynamics Simulations

Spiegel, Katrin, Rothlisberger, Ursula, Carloni, Paolo

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 302 KB

english, 2004

10

Enantioselective Palladium-Catalyzed Hydrosilylation of Styrene: Detailed Reaction Mechanism from First-Principles and Hybrid QM/MM Molecular Dynamics Simulations

Magistrato, Alessandra, Woo, Tom K., Togni, Antonio, Rothlisberger, Ursula

Journal:

Organometallics

Year:

2004

Language:

english

File:

PDF, 257 KB

english, 2004

11

In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion

Doemer, Manuel, Liberatore, Elisa, Knaup, Jan M., Tavernelli, Ivano, Rothlisberger, Ursula

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 947 KB

english, 2013

12

Rational Design of Organo-Ruthenium Anticancer Compounds

Gossens, Christian, Tavernelli, Ivano, Rothlisberger, Ursula

Journal:

CHIMIA International Journal for Chemistry

Year:

2005

Language:

english

File:

PDF, 257 KB

english, 2005

13

A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex

Capano, Gloria, Penfold, Thomas J., Röthlisberger, Ursula, Tavernelli, Ivano

Journal:

CHIMIA International Journal for Chemistry

Year:

2014

Language:

english

File:

PDF, 223 KB

english, 2014

14

Ruddlesden-Popper Phases of Methylammonium-based 2D Perovskites with 5-Ammonium Valeric Acid AVA2MAn-1PbnI3n+1 with n = 1, 2 and 3.

Ashari Astani, Negar, Jahanbakhshi, Farzaneh, Mladenovic, Marko, Alanazi, Anwar Qasem M, Ahmadabadi, Iman, Ejtehadi, Mohammad Reza, Dar, M. Ibrahim, Grätzel, Michael, Rothlisberger, Ursula

Journal:

The Journal of Physical Chemistry Letters

Year:

2019

Language:

english

File:

PDF, 620 KB

english, 2019

15

Extreme Scalability of DFT-based QM/MM MD Simulations Using MiMiC

Bolnykh, Viacheslav, Olsen, Jógvan Magnus Haugaard, Meloni, Simone, Bircher, Martin Peter, Ippoliti, Emiliano, Carloni, Paolo, Rothlisberger, Ursula

Journal:

Journal of Chemical Theory and Computation

Year:

2019

Language:

english

File:

PDF, 2.72 MB

english, 2019

16

Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution

Ahlawat, Paramvir, Dar, M. Ibrahim, Piaggi, Pablo, Grätzel, Michael, Parrinello, Michele, Rothlisberger, Ursula

Journal:

Chemistry of Materials

Year:

2019

File:

PDF, 56.43 MB

2019

17

Ab initio molecular dynamics studies of a synthetic biomimetic model of galactose oxidase

Ursula Rothlisberger, Paolo Carloni

Journal:

International Journal of Quantum Chemistry

Year:

1999

Language:

english

File:

PDF, 628 KB

english, 1999

18

Titelbild

Sandra Loss, Alessandra Magistrato, Laurent Cataldo, Stefan Hoffmann, Michel Geoffroy, Ursula Röthlisberger, Hansjörg Grützmacher

Journal:

Angewandte Chemie

Year:

2001

File:

PDF, 26 KB

2001

19

Die Isolierung eines langlebigen Diphosphanylradikals: das Phosphoranalogon eines Hydrazyls

Sandra Loss, Alessandra Magistrato, Laurent Cataldo, Stefan Hoffmann, Michel Geoffroy, Ursula Röthlisberger, Hansjörg Grützmacher

Journal:

Angewandte Chemie

Year:

2001

Language:

german

File:

PDF, 86 KB

german, 2001

20

Titelbild

Sandra Loss, Alessandra Magistrato, Laurent Cataldo, Stefan Hoffmann, Michel Geoffroy, Ursula Röthlisberger, Hansjörg Grützmacher

Journal:

Angewandte Chemie

Year:

2001

File:

PDF, 37 KB

2001

21

The Mechanism of Catalytic Enantioselective Fluorination: Computational and Experimental Studies

Stefano Piana, Ingrid Devillers, Antonio Togni, Ursula Rothlisberger

Journal:

Angewandte Chemie

Year:

2002

Language:

english

File:

PDF, 129 KB

english, 2002

22

Cover Picture

Sandra Loss, Alessandra Magistrato, Laurent Cataldo, Stefan Hoffmann, Michel Geoffroy, Ursula Röthlisberger, Hansjörg Grützmacher

Journal:

Angewandte Chemie International Edition

Year:

2001

File:

PDF, 26 KB

2001

23

Isolation of a Highly Persistent Diphosphanyl Radical: The Phosphorus Analogue of a Hydrazyl

Sandra Loss, Alessandra Magistrato, Laurent Cataldo, Stefan Hoffmann, Michel Geoffroy, Ursula Röthlisberger, Hansjörg Grützmacher

Journal:

Angewandte Chemie International Edition

Year:

2001

Language:

english

File:

PDF, 104 KB

english, 2001

24

Cover Picture

Sandra Loss, Alessandra Magistrato, Laurent Cataldo, Stefan Hoffmann, Michel Geoffroy, Ursula Röthlisberger, Hansjörg Grützmacher

Journal:

Angewandte Chemie International Edition

Year:

2001

File:

PDF, 53 KB

2001

25

The Mechanism of Catalytic Enantioselective Fluorination: Computational and Experimental Studies

Stefano Piana, Ingrid Devillers, Antonio Togni, Ursula Rothlisberger

Journal:

Angewandte Chemie International Edition

Year:

2002

Language:

english

File:

PDF, 129 KB

english, 2002

26

Hybrid Car-Parrinello/Molecular Mechanics Modelling of Transition Metal Complexes: Structure, Dynamics and Reactivity

Leonardo Guidoni, Patrick Maurer, Stefano Piana, Ursula Rothlisberger

Journal:

Molecular Informatics

Year:

2002

Language:

english

File:

PDF, 228 KB

english, 2002

27

Kalte Ionenspektroskopie zur Lösung der Gasphasenstruktur eines Decapeptids

Natalia S. Nagornova, Dr. Matteo Guglielmi, Manuel Doemer, Dr. Ivano Tavernelli, Prof. Ursula Rothlisberger, Prof. Thomas R. Rizzo, Dr. Oleg V. Boyarkin

Journal:

Angewandte Chemie

Year:

2011

Language:

german

File:

PDF, 1.97 MB

german, 2011

28

Green Oxidation Catalysts: Computational Design of High-Efficiency Models of Galactose Oxidase

Leonardo Guidoni, Katrin Spiegel, Martin Zumstein, Ursula Röthlisberger

Journal:

Angewandte Chemie International Edition

Year:

2004

Language:

english

File:

PDF, 135 KB

english, 2004

29

Cold-Ion Spectroscopy Reveals the Intrinsic Structure of a Decapeptide

Natalia S. Nagornova, Dr. Matteo Guglielmi, Manuel Doemer, Dr. Ivano Tavernelli, Prof. Ursula Rothlisberger, Prof. Thomas R. Rizzo, Dr. Oleg V. Boyarkin

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 2.01 MB

english, 2011

30

Integrating computational methods to retrofit enzymes to synthetic pathways

Elizabeth Brunk, Marilisa Neri, Ivano Tavernelli, Vassily Hatzimanikatis, Ursula Rothlisberger

Journal:

Biotechnology and Bioengineering

Year:

2012

Language:

english

File:

PDF, 671 KB

english, 2012

31

Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy)3]2+ in Aqueous Solution

Marc-Etienne Moret, Ivano Tavernelli, Majed Chergui, Ursula Rothlisberger

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 660 KB

english, 2010

32

Reactions of Alkynes with [RuCl(cyclopentadienyl)] Complexes: The Important First Steps

Barnali Dutta, Basile F. E. Curchod, Pablo Campomanes, Euro Solari, Rosario Scopelliti, Ursula Rothlisberger, Kay Severin

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 543 KB

english, 2010

33

Cover Picture: Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy)3]2+ in Aqueous Solution (Chem. Eur. J. 20/2010)

Marc-Etienne Moret, Ivano Tavernelli, Majed Chergui, Ursula Rothlisberger

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 1.30 MB

english, 2010

34

Studies of Glutathione Transferase P1-1 Bound to a Platinum(IV)-Based Anticancer Compound Reveal the Molecular Basis of Its Activation

Lorien J. Parker, Louis C. Italiano, Craig J. Morton, Nancy C. Hancock, David B. Ascher, Jade B. Aitken, Hugh H. Harris, Pablo Campomanes, Ursula Rothlisberger, Anastasia De Luca, Mario Lo Bello, Wee

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 1.15 MB

english, 2011

35

Cover Picture: Studies of Glutathione Transferase P1-1 Bound to a Platinum(IV)-Based Anticancer Compound Reveal the Molecular Basis of Its Activation (Chem. Eur. J. 28/2011)

Lorien J. Parker, Louis C. Italiano, Craig J. Morton, Nancy C. Hancock, David B. Ascher, Jade B. Aitken, Hugh H. Harris, Pablo Campomanes, Ursula Rothlisberger, Anastasia De Luca, Mario Lo Bello, Wee

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 1.39 MB

english, 2011

36

ChemInform Abstract: The Role and Perspective of ab initio Molecular Dynamics in the Study of Biological Systems

Paolo Carloni, Ursula Rothlisberger, Michele Parrinello

Journal:

Year:

2002

File:

PDF, 24 KB

2002

37

QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water

Ute F. Röhrig, Irmgard Frank, Jürg Hutter, Alessandro Laio, Joost VandeVondele, Ursula Rothlisberger

Journal:

Year:

2003

Language:

english

File:

PDF, 131 KB

english, 2003

38

Cover Picture: QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water (ChemPhysChem 11/2003)

Ute F. Röhrig, Irmgard Frank, Jürg Hutter, Alessandro Laio, Joost VandeVondele, Ursula Rothlisberger

Journal:

Year:

2003

Language:

english

File:

PDF, 23 KB

english, 2003

39

Solvent and Protein Effects on the Structure and Dynamics of the Rhodopsin Chromophore

Ute F. Röhrig, Leonardo Guidoni, Ursula Rothlisberger

Journal:

Year:

2005

Language:

english

File:

PDF, 320 KB

english, 2005

40

A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase

Fanny Masson, Teodoro Laino, Ursula Rothlisberger, Jürg Hutter

Journal:

Year:

2009

Language:

english

File:

PDF, 792 KB

english, 2009

41

Formation of Boronate Ester Polymers with Efficient Intrastrand Charge-Transfer Transitions by Three-Component Reactions

Nicolas Christinat, Emmanuel Croisier, Rosario Scopelliti, Michele Cascella, Ursula Röthlisberger, Kay Severin

Journal:

European Journal of Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 284 KB

english, 2007

42

Formation of Boronate Ester Polymers with Efficient Intrastrand Charge-Transfer Transitions by Three-Component Reactions (Eur. J. Inorg. Chem. 33/2007)

Nicolas Christinat, Emmanuel Croisier, Rosario Scopelliti, Michele Cascella, Ursula Röthlisberger, Kay Severin

Journal:

European Journal of Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 214 KB

english, 2007

43

A comparative theoretical study of dipeptide solvation in water

Håkan W. Hugosson, Alessandro Laio, Patrick Maurer, Ursula Rothlisberger

Journal:

Journal of Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 219 KB

english, 2006

44

Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure

Katrin Spiegel, Alessandra Magistrato, Patrick Maurer, Paolo Ruggerone, Ursula Rothlisberger, Paolo Carloni, Jan Reedijk, Michael L. Klein

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 377 KB

english, 2008

45

Sodium cluster ionisation potentials revisited: Higher-resolution measurements for Nax (x

Manfred M. Kappes, Martin Schär, Ursula Röthlisberger, Chahan Yeretzian, Ernst Schumacher

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 706 KB

english, 1988

46

The performance of density functional methods for the description of weak interaction potentials. The torsional potential of butane

Ursula Röthlisberger, Michael L. Klein

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 526 KB

english, 1994

47

Na6Pb: a bimetallic cluster of striking stability

Chahan Yeretzian, Ursula Röthlisberger, Ernst Schumacher

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 319 KB

english, 1995

48

Polarization effects and charge transfer in the KcsA potassium channel

Denis Bucher, Simone Raugei, Leonardo Guidoni, Matteo Dal Peraro, Ursula Rothlisberger, Paolo Carloni, Michael L. Klein

Journal:

Biophysical Chemistry

Year:

2006

Language:

english

File:

PDF, 652 KB

english, 2006

49

Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths

Ivano Tavernelli, Enrico Tapavicza, Ursula Rothlisberger

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 621 KB

english, 2009

50

Molecular dynamics simulations of structural changes during procaspase 3 activation

Stefano Piana, Ursula Rothlisberger

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2004

Language:

english

File:

PDF, 778 KB

english, 2004