Ursula Röthlisberger
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Swiss computational chemist
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Chemistry
Ursula Röthlisberger's Degrees
- PhD Chemistry University of Zurich
- Masters Chemistry University of Zurich
- Bachelors Chemistry University of Zurich
Why Is Ursula Röthlisberger Influential?
(Suggest an Edit or Addition)According to Wikipedia, Ursula Röthlisberger is a professor of computational chemistry at École Polytechnique Fédérale de Lausanne. She works on density functional theory using mixed quantum mechanical/molecular mechanical methods. She is an associate editor of the American Chemical Society Journal of Chemical Theory and Computation and a fellow of the American Association for the Advancement of Science.
Ursula Röthlisberger's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers. (2014) (3772)
- Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells (2021) (1096)
- Entropic stabilization of mixed A-cation ABX3 metal halide perovskites for high performance perovskite solar cells (2016) (822)
- Ionic polarization-induced current–voltage hysteresis in CH3NH3PbX3 perovskite solar cells (2016) (555)
- A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations (2002) (488)
- Optimization of effective atom centered potentials for london dispersion forces in density functional theory. (2004) (433)
- New paradigm in molecular engineering of sensitizers for solar cell applications. (2009) (349)
- Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States. (2015) (310)
- Vapor-assisted deposition of highly efficient, stable black-phase FAPbI3 perovskite solar cells (2020) (297)
- Trajectory surface hopping within linear response time-dependent density-functional theory. (2007) (279)
- Quantitative Photo Activated Localization Microscopy: Unraveling the Effects of Photoblinking (2011) (271)
- Origin of unusual bandgap shift and dual emission in organic-inorganic lead halide perovskites (2016) (264)
- Ligand substitutions between ruthenium–cymene compounds can control protein versus DNA targeting and anticancer activity (2014) (238)
- Structural and electronic properties of sodium microclusters (n=2–20) at low and high temperatures: New insights from ab initio molecular dynamics studies (1991) (226)
- Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics-Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections. (2012) (226)
- The role and perspective of ab initio molecular dynamics in the study of biological systems. (2002) (224)
- Identification of clustering artifacts in photoactivated localization microscopy (2011) (201)
- Binding of Organometallic Ruthenium(II) and Osmium(II) Complexes to an Oligonucleotide: A Combined Mass Spectrometric and Theoretical Study (2005) (168)
- Cloning of the DNA-binding subunit of human nuclear factor kappa B: the level of its mRNA is strongly regulated by phorbol ester or tumor necrosis factor alpha. (1991) (163)
- Importance of van der Waals interactions in liquid water. (2009) (162)
- Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry. (2008) (158)
- Sodium cluster ionisation potentials revisited: Higher-resolution measurements for Nax (x<23) and their relation to bonding models (1988) (154)
- D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations (2002) (153)
- Trajectory-based nonadiabatic dynamics with time-dependent density functional theory. (2013) (152)
- Acid-induced degradation of phosphorescent dopants for OLEDs and its application to the synthesis of tris-heteroleptic iridium(III) bis-cyclometalated complexes. (2012) (152)
- Thirteen‐atom clusters: Equilibrium geometries, structural transformations, and trends in Na, Mg, Al, and Si (1992) (147)
- Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells (2013) (147)
- Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr (2007) (132)
- Drug resistance in HIV‐1 protease: Flexibility‐assisted mechanism of compensatory mutations (2002) (126)
- Influence of Hydrogen-Bonding Substituents on the Cytotoxicity of RAPTA Compounds (2006) (126)
- Charge migration and charge transfer in molecular systems (2017) (124)
- Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa (2006) (124)
- Molecular dynamics in electronically excited states using time-dependent density functional theory (2005) (110)
- Microsolvation effects on the excited-state dynamics of protonated tryptophan. (2006) (108)
- Stabilization of the Perovskite Phase of Formamidinium Lead Triiodide by Methylammonium, Cs, and/or Rb Doping. (2017) (105)
- Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies (2015) (100)
- Biosynthesis of riboflavin: cloning, sequencing, and expression of the gene coding for 3,4-dihydroxy-2-butanone 4-phosphate synthase of Escherichia coli (1992) (98)
- Influence of halogen atoms on a homologous series of bis-cyclometalated iridium(III) complexes. (2012) (98)
- Variational particle number approach for rational compound design. (2005) (97)
- 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. (2003) (97)
- Nonadiabatic coupling vectors within linear response time-dependent density functional theory. (2009) (97)
- Solvent-induced luminescence quenching: static and time-resolved X-ray absorption spectroscopy of a copper(I) phenanthroline complex. (2013) (96)
- Cisplatin binding to DNA oligomers from hybrid Car-Parrinello/molecular dynamics simulations (2004) (94)
- Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond. (2010) (94)
- Variational optimization of effective atom centered potentials for molecular properties. (2005) (94)
- Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water (2011) (91)
- Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations (2004) (89)
- Early steps of the intramolecular signal transduction in rhodopsin explored by molecular dynamics simulations. (2002) (87)
- DNA structural distortions induced by ruthenium-arene anticancer compounds. (2008) (87)
- Crown Ether Modulation Enables over 23% Efficient Formamidinium-Based Perovskite Solar Cells. (2020) (84)
- Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory (2005) (84)
- The mechanism of catalytic enantioselective fluorination: computational and experimental studies. (2002) (82)
- Valence and conduction band tuning in halide perovskites for solar cell applications (2016) (81)
- A molecular spring for vision. (2004) (79)
- Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter. (2014) (77)
- Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls. (2013) (76)
- Polarization effects and charge transfer in the KcsA potassium channel. (2006) (75)
- Predictive Determination of Band Gaps of Inorganic Halide Perovskites. (2017) (75)
- Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations through Force Matching. (2007) (74)
- Peroxynitrite does not decompose to singlet oxygen (1ΔgO2) and nitroxyl (NO (2000) (73)
- Water-Assisted Reaction Mechanism of Monozinc β-Lactamases (2004) (72)
- Who Activates the Nucleophile in Ribozyme Catalysis? An Answer from the Splicing Mechanism of Group II Introns. (2016) (71)
- Ab initio molecular dynamics simulation of liquid hydrogen fluoride (1997) (71)
- The Molecular Mechanism of the Catalase-like Activity in Horseradish Peroxidase. (2015) (70)
- Directed evolution of the suicide protein O⁶-alkylguanine-DNA alkyltransferase for increased reactivity results in an alkylated protein with exceptional stability. (2012) (69)
- On nonadiabatic coupling vectors in time-dependent density functional theory. (2009) (68)
- Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study (2007) (68)
- Evolutionarily conserved functional mechanics across pepsin-like and retroviral aspartic proteases. (2005) (68)
- Electron localization dynamics in the triplet excited state of [Ru(bpy)3]2+ in aqueous solution. (2010) (67)
- pKa Estimation of Ruthenium(II)-Arene PTA Complexes and their Hydrolysis Products via a DFT/Continuum Electrostatics Approach (2007) (67)
- Studies of glutathione transferase P1-1 bound to a platinum(IV)-based anticancer compound reveal the molecular basis of its activation. (2011) (67)
- A QM/MM investigation of thymine dimer radical anion splitting catalyzed by DNA photolyase. (2009) (66)
- A comparative study of galactose oxidase and active site analogs based on QM/MM Car-Parrinello simulations (2000) (66)
- Coordination numbers of K(+) and Na(+) Ions inside the selectivity filter of the KcsA potassium channel: insights from first principles molecular dynamics. (2010) (64)
- Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths (2009) (63)
- Nanocomposites containing neutral blue emitting cyclometalated iridium(III) emitters for oxygen sensing (2012) (62)
- Infrared Spectroscopy of Mobility-Selected H+-Gly-Pro-Gly-Gly (GPGG) (2015) (62)
- Erratum: Local control theory in trajectory-based nonadiabatic dynamics (Physical Review A - Atomic, Molecular, and Optical Physics) (2012) (61)
- Cold-ion spectroscopy reveals the intrinsic structure of a decapeptide. (2011) (61)
- A quantum dynamics study of the ultrafast relaxation in a prototypical Cu(I)-phenanthroline. (2014) (61)
- Allosteric cross-talk in chromatin can mediate drug-drug synergy (2017) (61)
- Atomic-Level Microstructure of Efficient Formamidinium-Based Perovskite Solar Cells Stabilized by 5-Ammonium Valeric Acid Iodide Revealed by Multi-Nuclear and Two-Dimensional Solid-State NMR. (2019) (60)
- Formation of boronate ester polymers with efficient intrastrand charge-transfer transitions by three-component reactions (2007) (60)
- Insights into intrastrand cross-link lesions of DNA from QM/MM molecular dynamics simulations. (2012) (59)
- Towards compatibility between ruthenium sensitizers and cobalt electrolytes in dye-sensitized solar cells. (2013) (59)
- Canonical Adiabatic Free Energy Sampling (CAFES): A Novel Method for the Exploration of Free Energy Surfaces (2002) (58)
- Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations. (2011) (58)
- Combined QM/MM and classical molecular dynamics study of [Ru(bpy)3]2+ in water. (2009) (58)
- Observation of "ionic lock" formation in molecular dynamics simulations of wild-type beta 1 and beta 2 adrenergic receptors. (2009) (57)
- X-ray absorption spectroscopy of ground and excited rhenium-carbonyl-diimine complexes: evidence for a two-center electron transfer. (2013) (57)
- Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions (2002) (56)
- Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory. (2007) (55)
- Computational study of thymine dimer radical anion splitting in the self-repair process of duplex DNA. (2008) (55)
- Tuning the Efficacy of Ruthenium(II)-Arene (RAPTA) Antitumor Compounds with Fluorinated Arene Ligands (2009) (54)
- Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT. (2007) (54)
- Cu–Al Spinel as a Highly Active and Stable Catalyst for the Reverse Water Gas Shift Reaction (2019) (52)
- Solvent and protein effects on the structure and dynamics of the rhodopsin chromophore. (2005) (51)
- All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosome (2018) (50)
- Unravelling the Potential for Dithienopyrrole Sensitizers in Dye-Sensitized Solar Cells (2013) (50)
- Hydrogen bonding described using dispersion-corrected density functional theory. (2009) (49)
- Role of aggregation in rhodopsin signal transduction. (2010) (49)
- Charge transfer relaxation in donor–acceptor type conjugated materials (2013) (48)
- Hydroxide and proton migration in aquaporins. (2005) (47)
- Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study (2014) (47)
- Nuclear magnetic resonance chemical shifts from hybrid DFT QM/MM calculations (2004) (46)
- Describing weak interactions of biomolecules with dispersion-corrected density functional theory. (2008) (45)
- The Structure of the Protonated Serine Octamer. (2018) (45)
- Inhibition of bovine nasal cartilage degradation by selective matrix metalloproteinase inhibitors. (1997) (45)
- Reactions of alkynes with [RuCl(cyclopentadienyl)] complexes: the important first steps. (2010) (44)
- The conformational flexibility of the carboxy terminal residues 105-114 is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor. (2008) (44)
- Theoretical Rationalization of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes. (2015) (43)
- Development of Site-Specific Mg(2+)-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations. (2017) (42)
- Probing wavepacket dynamics using ultrafast x-ray spectroscopy (2015) (41)
- The role of Hartree–Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3]2+ (2013) (41)
- Effect of graphene oxide nanosheets on visible light-assisted antibacterial activity of vertically-aligned copper oxide nanowire arrays. (2018) (40)
- Guanine-Stabilized Formamidinium Lead Iodide Perovskites. (2019) (40)
- Reaction mechanism of caspases: Insights from QM/MM Car–Parrinello simulations (2003) (40)
- Photoemission and photoionization time delays and rates (2017) (39)
- Molecular simulations of ion channels: a quantum chemist’s perspective (2010) (39)
- Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations (2011) (39)
- Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach (2010) (39)
- A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution (2003) (39)
- Synthesis, characterization and ab initio investigation of a panchromatic ullazine–porphyrin photosensitizer for dye-sensitized solar cells (2016) (38)
- Origin of the spectral shifts among the early intermediates of the rhodopsin photocycle. (2014) (37)
- Metal clusters: Between atom and bulk (1989) (36)
- Characterization of the Dizinc Analogue of the Synthetic Diiron Protein DF1 Using ab Initio and Hybrid Quantum/Classical Molecular Dynamics Simulations (2003) (35)
- Applications of density functional theory-based methods in medicinal chemistry (2002) (35)
- X-ray spectroscopic study of solvent effects on the ferrous and ferric hexacyanide anions. (2014) (35)
- Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy. (2014) (35)
- Integrating computational methods to retrofit enzymes to synthetic pathways (2012) (35)
- Optical properties of molecules in solution via hybrid TDDFT/MM simulations (2005) (35)
- The torsional potential of perfluoro n-alkanes: a density functional study (1996) (35)
- Binding of organometallic ruthenium(II) anticancer compounds to nucleobases: a computational study. (2009) (35)
- Computational insights into function and inhibition of fatty acid amide hydrolase. (2015) (35)
- A conserved protonation-induced switch can trigger "ionic-lock" formation in adrenergic receptors. (2010) (34)
- The protonation state of the Glu-71/Asp-80 residues in the KcsA potassium channel: a first-principles QM/MM molecular dynamics study. (2007) (34)
- Essential role of oxygen vacancies of Cu-Al and Co-Al spinel oxides in their catalytic activity for the reverse water gas shift reaction (2020) (34)
- A wavelet analysis for the X-ray absorption spectra of molecules. (2013) (33)
- Optical spectra of Cu(II)-azurin by hybrid TDDFT-molecular dynamics simulations. (2007) (33)
- Formamidinium‐Based Dion‐Jacobson Layered Hybrid Perovskites: Structural Complexity and Optoelectronic Properties (2020) (33)
- Green oxidation catalysts: computational design of high-efficiency models of galactose oxidase. (2004) (32)
- Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure (2017) (32)
- Ion binding and internal hydration in the multidrug resistance secondary active transporter NorM investigated by molecular dynamics simulations. (2012) (32)
- Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur. (2009) (32)
- In Situ Mapping of the Molecular Arrangement of Amphiphilic Dye Molecules at the TiO₂ Surface of Dye-Sensitized Solar Cells. (2015) (32)
- Parameterization of azole‐bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure (2008) (31)
- Anandamide hydrolysis in FAAH reveals a dual strategy for efficient enzyme-assisted amide bond cleavage via nitrogen inversion. (2015) (31)
- Na6Pb: a bimetallic cluster of striking stability (1995) (31)
- Structure of Solid Poly(tetrafluoroethylene): A Computer Simulation Study of Chain Orientational, Translational, and Conformational Disorder (1997) (30)
- Investigation on the structure of the active site of monoamine oxidase-B by affinity labeling with the selective inhibitor lazabemide and by site-directed mutagenesis. (1996) (30)
- A vibronic coupling hamiltonian to describe the ultrafast excited state dynamics of a Cu(i)-phenanthroline complex. (2014) (30)
- A comparative theoretical study of dipeptide solvation in water (2006) (29)
- Isolation of a Highly Persistent Diphosphanyl Radical: The Phosphorus Analogue of a Hydrazyl This work was supported by the ETH Zürich and Swiss National Science Foundation. (2001) (29)
- Extreme Scalability of DFT-based QM/MM MD Simulations Using MiMiC. (2019) (29)
- Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials (2000) (28)
- Keys to Lipid Selection in Fatty Acid Amide Hydrolase Catalysis: Structural Flexibility, Gating Residues and Multiple Binding Pockets (2015) (28)
- Role of environment for catalysis of the DNA repair enzyme MutY. (2012) (28)
- Direct observation of an equilibrium between two anion-cation orientations in olefin Pt(II) complex ion pairs by HOESY NMR spectroscopy (2003) (28)
- A variational definition of electrostatic potential derived charges (2004) (28)
- Nanoscale Phase Segregation in Supramolecular π-Templating for Hybrid Perovskite Photovoltaics from NMR Crystallography. (2021) (28)
- Enantioselective Palladium-Catalyzed Hydrosilylation of Styrene: Detailed Reaction Mechanism from First-Principles and Hybrid QM/MM Molecular Dynamics Simulations (2004) (27)
- On the Accuracy of Molecular Simulation-based Predictions of koff Values: A Metadynamics Study. (2020) (27)
- Dialkyl Effect on Enantioselectivity: π-Stacking as a Structural Feature in P,N Complexes of Palladium(II) (2002) (27)
- Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution (2018) (27)
- Ditantalum Hydride Complexes with Bridging (2,6-iPr2C6H3)NSiHPh Silanimine Ligands Resulting from PhSiH3-Imido Ligand Coupling. A Combined Spectroscopic and Theoretical Investigation (2000) (27)
- The Role and Perspective of ab initio Molecular Dynamics in the Study of Biological Systems (2002) (27)
- Molecular dynamics studies of caspase-3. (2003) (27)
- In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion (2013) (27)
- Quantum mechanical/molecular mechanical (QM/MM) car-parrinello simulations in excited states (2005) (27)
- The Role of p-p Stacking Interactions in Square Planar Palladium Complexes. Combined Quantum Mechanics/Molecular Mechanics QM/MM Studies (2001) (26)
- The trans‐spliceosomal U2 snRNP protein 40K of Trypanosoma brucei: cloning and analysis of functional domains reveals homology to a mammalian snRNP protein. (1993) (26)
- Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues? (2017) (26)
- Nonadiabatic effects in electronic and nuclear dynamics (2017) (25)
- Influence of Long-Range Electrostatic Treatments on the Folding of the N-Terminal H4 Histone Tail Peptide. (2006) (25)
- Multimodal host–guest complexation for efficient and stable perovskite photovoltaics (2021) (25)
- Implications of short time scale dynamics on long time processes (2017) (25)
- Rational design of organo-ruthenium anticancer compounds (2005) (25)
- On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study. (2009) (25)
- MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry. (2019) (24)
- Duocarmycins binding to DNA investigated by molecular simulation. (2006) (24)
- Internal temperatures of neutral sodium clusters: a “PIE-thermometer” (1989) (24)
- NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations. (2007) (24)
- An Organometallic Compound which Exhibits a DNA Topology-Dependent One-Stranded Intercalation Mode. (2016) (23)
- Ruddlesden-Popper Phases of Methylammonium-Based Two-Dimensional Perovskites with 5-Ammonium Valeric Acid AVA2MA n-1Pb nI3 n+1 with n = 1, 2, and 3. (2019) (23)
- A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3 (2021) (23)
- Wagging the Tail: Essential Role of Substrate Flexibility in FAAH Catalysis. (2013) (23)
- A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics (2022) (23)
- Multicenter-type corrections to standard DFT exchange and correlation functionals (2009) (22)
- Chiral Palladium(II)-Bis(trichlorosilyl) Complexes. Synthesis, Structure, and Combined QM/MM Computational Studies (2000) (22)
- Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory. (2013) (22)
- Local control theory in trajectory-based nonadiabatic dynamics (2011) (22)
- Ab initio excited state properties and dynamics of a prototype sigma-bridged-donor-acceptor molecule. (2009) (22)
- Core spin-polarization correction in pseudopotential-based electronic structure calculations (2005) (21)
- Two Misfolding Routes for the Prion Protein around pH 4.5 (2013) (20)
- Pushing the frontiers of first-principles based computer simulations of chemical and biological systems. (2011) (20)
- A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations. (2018) (20)
- Ab initio molecular dynamics studies of a synthetic biomimetic model of galactose oxidase (1999) (20)
- Simulations of X-ray absorption spectra: the effect of the solvent. (2012) (20)
- Structural and Energetic Properties of Organometallic Ruthenium(II) Diamine Anticancer Compounds and Their Interaction with Nucleobases. (2007) (20)
- Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin. (2014) (19)
- Conformational and orientational order and disorder in solid polytetrafluoroethylene (1999) (19)
- Simulations of enzymatic systems: Perspectives from Car-Parrinello molecular dynamics simulations (2001) (19)
- Ab initio molecular dynamics simulations of the gas-phase reaction of hydroxyl radical with nitrogen dioxide radical (1998) (19)
- A simple approach to room temperature phosphorescent allenylidene complexes. (2012) (18)
- Ultrafast Relaxation Dynamics of the Ethylene Cation C(2)H(4)+. (2016) (18)
- Drug-Target Binding Investigated by Quantum Mechanical/Molecular Mechanical (QM/MM) Methods (2006) (18)
- Developing Improved Charge Sets for the Modeling of the KcsA K(+) Channel Using QM/MM Electrostatic Potentials. (2009) (18)
- Effect of N-Terminal Myristoylation on the Active Conformation of Gαi1-GTP. (2017) (18)
- Unusual Ar-H/Rh-H J(HH) NMR coupling in complexes of rhodium(III): experimental evidence and theoretical support for an eta1-arene structure. (2004) (18)
- A closer look into G protein coupled receptor activation: X-ray crystallography and long-scale molecular dynamics simulations. (2012) (18)
- CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine. (2007) (18)
- Atomistic Origins of the Limited Phase Stability of Cs+-Rich FAxCs(1–x)PbI3 Mixtures (2020) (17)
- Dispersion Corrected Atom-Centered Potentials for Phosphorus. (2009) (17)
- Enantioselective Palladium-Catalyzed Hydrosilylation of Styrene: Influence of Electronic and Steric Effects on Enantioselectivity and Catalyst Design via Hybrid QM/MM Molecular Dynamics Simulations (2006) (17)
- Metal clusters with impurities: NanMg (n=6−9, 18) (1992) (17)
- Living polymers Ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium (1998) (17)
- Structure-based thermodynamic analysis of caspases reveals key residues for dimerization and activity. (2003) (16)
- Methylammonium Triiodide for Defect Engineering of High-Efficiency Perovskite Solar Cells (2021) (16)
- The performance of density functional methods for the description of weak interaction potentials. The torsional potential of butane (1994) (16)
- Assigning the EPR Fine Structure Parameters of the Mn(II) Centers in Bacillus subtilis Oxalate Decarboxylase by Site-Directed Mutagenesis and DFT/MM Calculations (2014) (16)
- Study of the redox properties of singlet and triplet Tris(2,2'-bipyridine)ruthenium(II) ([Ru(bpy)3]2+) in aqueous solution by full quantum and mixed quantum/classical molecular dynamics simulations. (2014) (16)
- Copper binding sites in the C‐terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study (2008) (15)
- Secondary Structure Assignment of Amyloid-β Peptide Using Chemical Shifts. (2011) (15)
- Photophysics and photochemistry of a DNA-protein cross-linking model: a synergistic approach combining experiments and theory. (2014) (15)
- Conformational Equilibria of Peroxynitrous Acid in Water: A First-Principles Molecular Dynamics Study (2000) (15)
- Protonation of the chromophore in the photoactive yellow protein. (2007) (15)
- First-Principles Simulations of C-S Bond Cleavage in Rhenium Thioether Complexes (2004) (14)
- Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide (2013) (14)
- Genetic Algorithm Based Design and Experimental Characterization of a Highly Thermostable Metalloprotein. (2018) (14)
- Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals (2019) (14)
- Peroxynitrite does not decompose to singlet oxygen ( 1 D gO 2 ) and nitroxyl ( NO 2 ) (2000) (14)
- Accelerating rare reactive events by means of a finite electronic temperature. (2002) (13)
- Nanoscale interfacial engineering enables highly stable and efficient perovskite photovoltaics (2021) (13)
- Multiple Steering Molecular Dynamics Applied to Water Exchange at Alkali Ions (2002) (13)
- Temperature-induced structural transitions and vibrational properties of microclusters: ab-initio molecular dynamics studies (1991) (13)
- Molecular basis of CLC antiporter inhibition by fluoride. (2020) (12)
- Molecular Origin of the Asymmetric Photoluminescence Spectra of CsPbBr3 at Low Temperature. (2021) (12)
- Protonation States of Methionine Aminopeptidase and Their Relevance for Inhibitor Binding and Catalytic Activity* (2003) (12)
- Exploring the inhibition mechanism of adenylyl cyclase type 5 by n-terminal myristoylated Gαi1 (2017) (12)
- Charge separation and carrier dynamics in donor-acceptor heterojunction photovoltaic systems (2017) (12)
- Redox Properties of Native and Damaged DNA from Mixed Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations. (2020) (11)
- Hybrid Car-Parrinello/molecular mechanics modelling of transition metal complexes: Structure, dynamics and reactivity (2002) (11)
- 15 years of Car-Parrinello simulations in physics, chemistry and biology (2001) (11)
- Theoretical Studies of the Reductive C-S Bond Cleavage in Complexes of the Form [M(9S3)2]2+ (M = Re, Tc, and Ru; 9S3 = 1,4,7-Trithiacyclononane) (2004) (11)
- Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and Repair. (2019) (11)
- Ultrafast anisotropic x-ray scattering in the condensed phase (2012) (11)
- Characterization of Molecular Determinants of the Conformational Stability of Macrophage Migration Inhibitory Factor: Leucine 46 Hydrophobic Pocket (2012) (11)
- Advances in Density Functional Based Modelling Techniques: Recent Extensions of the Car-Parrinello Approach (2003) (11)
- Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory. (2017) (11)
- How Rhodopsin Tunes the Equilibrium between Protonated and Deprotonated Forms of the Retinal Chromophore. (2017) (10)
- A Mechanochemical Switch to Control Radical Intermediates (2014) (10)
- Enhanced sampling molecular dynamics identifies PrP(Sc) structures harboring a C-terminal β-core. (2012) (10)
- Extended Intermolecular Interactions Governing Photocurrent-Voltage Relations in Ternary Organic Solar Cells. (2016) (10)
- Emergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression (2018) (9)
- Computational, structural, and kinetic evidence that Vibrio vulnificus FrsA is not a cofactor-independent pyruvate decarboxylase. (2013) (9)
- Cover Picture: Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy)3]2+ in Aqueous Solution (Chem. Eur. J. 20/2010) (2010) (9)
- Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine. (2015) (9)
- Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory (2013) (9)
- Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases. (2018) (9)
- Low Inhibiting Power of N···CO Based Peptidomimetic Compounds against HIV-1 Protease: Insights from a QM/MM Study (2010) (8)
- Peroxynitrite does not decompose to singlet oxygen ((1)Delta (g)O(2)) andnitroxyl (NO(-)). (2000) (8)
- Scanning Reactive Pathways with Orbital Biased Molecular Dynamics. (2005) (8)
- Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation (2013) (8)
- Biochemical characterization of type A and type B beta-lactamase from Enterobacter cloacae. (1988) (8)
- Water-assisted reaction mechanism of monozinc beta-lactamases. (2004) (8)
- Reversible Pressure‐Dependent Mechanochromism of Dion–Jacobson and Ruddlesden–Popper Layered Hybrid Perovskites (2021) (7)
- Molecular dynamics simulations of structural changes during procaspase 3 activation (2004) (7)
- On the accuracy of molecular simulation-based predictions of koff values: a Metadynamics study (2020) (7)
- Electronically and Sterically Induced Structural Distortions in Square-Planar d8 Complexes (2000) (7)
- Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory (2008) (7)
- Three- and four-center trans effects in triply bonded ditungsten complexes: an ab initio molecular dynamics study of compounds with stoichiometry W2Cl4(NHEt)2(PMe3)2. (2000) (7)
- Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange Calculations. (2018) (7)
- Competing interactions in self-assembled monolayers containing peptide groups: molecular dynamics studies of long-chain perfluoro mercaptans on Au(111) (1994) (6)
- Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory. (2013) (6)
- Cis-trans isomerization in triply-bonded ditungsten complexes: a multitude of possible pathways. (2001) (6)
- Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians. (2018) (6)
- Time and Length Scales in ab initio Molecular Dynamics (2002) (6)
- Bismuthene as a versatile photocatalyst operating under variable conditions for the photoredox C H bond functionalization (2021) (6)
- Mechanism to Trigger Unfolding in O6‐Alkylguanine‐DNA Alkyltransferase (2013) (6)
- Association of Both Inhibitory and Stimulatory Gα Subunits Implies Adenylyl Cyclase 5 Deactivation. (2019) (6)
- Prion versus doppel protein misfolding: new insights from replica-exchange molecular dynamics simulations. (2013) (6)
- Recent Advances in First-Principles Based Molecular Dynamics. (2022) (6)
- Naphthalenediimide/Formamidinium-Based Low-Dimensional Perovskites (2021) (6)
- Photodynamics of Lys+-Trp protein motifs: hydrogen bonds ensure photostability. (2013) (6)
- Photo De‐Mixing in Dion‐Jacobson 2D Mixed Halide Perovskites (2022) (5)
- Excited state dynamics with quantum trajectories. (2012) (5)
- Unravelling the structural complexity and photophysical properties of adamantyl-based layered hybrid perovskites (2020) (5)
- Expanding the boundaries of ligand–target modeling by exascale calculations (2021) (5)
- Mixed quantum mechanical/molecular mechanical (QM/MM) simulations of adiabatic and nonadiabatic ultrafast phenomena. (2011) (5)
- Folding pathways for initiator and effector procaspases from computer simulations (2005) (4)
- Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC. (2021) (4)
- Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase (2014) (4)
- Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First- Principles and Combined QM/MM Molecular Dynamics Simulations (2002) (4)
- Organic Spacers in 2D Perovskites: General Trends and Structure‐Property Relationships from Computational Studies (2021) (4)
- MiMiC: Multiscale Modeling in Computational Chemistry (2020) (4)
- From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves (2020) (4)
- Gαi1 inhibition mechanism of ATP-bound adenylyl cyclase type 5 (2021) (4)
- QM/MM Car-Parrinello molecular dynamics study of selectivity in a potassium channel (2004) (3)
- Chapter 9. First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics (2016) (3)
- Cryogenic Spectroscopy and Quantum Molecular Dynamics Determine the Structure of Cyclic Intermediates Involved in Peptide Sequence Scrambling. (2015) (3)
- Electron Localization Dynamics in the Triplet Excited State of [ Ru ACHTUNGRE ( bpy ) 3 ] 2 + in Aqueous Solution (2010) (3)
- Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches (2017) (3)
- Atom-by-Atom Synthesis of Multiatom-Supported Catalytic Clusters by Liquid-Phase Atomic Layer Deposition (2022) (3)
- Hybrid QM/MM Simulations of Enzyme‐Catalyzed DNA Repair Reactions (2010) (3)
- Lessons from nature: computational design of biomimetic compounds and processes. (2014) (3)
- Interplay of Kinetic and Thermodynamic Reaction Control Explains Incorporation of Dimethylammonium Iodide into CsPbI3 (2022) (3)
- X-ray absorption spectroscopy of ground and excited Rhenium-carbonyl-diimine com- plexes: Evidence for a two-centre electron transfer: Supplementary Information (2012) (3)
- Genetic-Algorithm-Based Optimization of a Peptidic Scaffold for Sequestration and Hydration of CO2. (2016) (3)
- Ab initio and hybrid molecular dynamics simulations of the active site of human carbonic anhydrase II: a test case study (1998) (2)
- Ultrafast nuclear dynamics of the acetylene cation C2H2+ and its impact on the infrared probe pulse induced C-H bond breaking efficiency. (2019) (2)
- A multiple time step algorithm for trajectory surface hopping simulations. (2021) (2)
- Magic and mysteries of modern molecular dynamics simulations: A basic introduction (2002) (2)
- Multidisciplinary Preclinical Investigations on Three Oxamniquine Analogues as Novel Drug Candidates for Schistosomiasis. (2020) (2)
- Ultrafast pulse shaping modulates perceived visual brightness in living animals (2021) (2)
- Kinetics and energetics of metal halide perovskite conversion reactions at the nanoscale (2022) (2)
- Photo de-mixing in Dion-Jacobson two-dimensional mixed halide perovskites (2021) (2)
- ELECTRON TRANSFER INDUCED DISSOCIATION OF CHLORO-CYANO-BENZENE RADICAL ANION: DRIVING CHEMICAL REACTIONS VIA CHARGE RESTRAINTS (2005) (2)
- [Euphyllin retard and "exercise-induced" asthma]. (1980) (2)
- Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain (2022) (2)
- Biosynthesis ofRiboflavin: Cloning, Sequencing, and Expression oftheGeneCoding for3,4-Dihydroxy-2-Butanone 4-Phosphate Synthase ofEscherichia coli (1992) (2)
- Estimating equilibrium properties from non-Hamiltonian dynamics (2001) (2)
- Publisher's Note: “Implications of short time scale dynamics on long time processes” (Struct. Dyn. 4, 061507 (2017)] (2018) (2)
- Terminal Myristoylation on the Active Conformation of G α i 1 − GTP (2017) (2)
- Biomolecular Simulation: A Perspective from High Performance Computing (2020) (2)
- Structural and Photophysical Templating of Conjugated Polyelectrolytes with Single-Stranded DNA (2020) (1)
- Formation of Boronate Ester Polymers with Efficient Intrastrand Charge‐Transfer Transitions by Three‐Component Reactions (Eur. J. Inorg. Chem. 33/2007) (2007) (1)
- 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) (2011) (1)
- Accelerating rare events in ab initio molecular dynamics simulations (2000) (1)
- A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3 (2022) (1)
- Molecular Dynamics and Monte Carlo Simulations (2017) (1)
- Why choosing the right partner is important: stabilization of ternary CsyGUAxFA(1-y-x)PbI3 perovskites. (2020) (1)
- Genetic-Algorithm-Based Optimization of a Peptidic Scaffold for Sequestration and Hydration of CO 2 (2016) (1)
- Ab-Initio Molecular Dynamics Studies of Magnesium-Doped Sodium Clusters (1992) (1)
- Investigating the Impact of Photo-Blinking on Photo Activated Localization Microscopy: From Single Molecules to Cell Membrane Receptors (2012) (1)
- Hydration dynamics and IR spectroscopy of 4-fluorophenol (2022) (1)
- Molecular Mechanism of Ruthenium and Gold Anticancer Agents in the Allosteric Regulation of the Histone Proteins of Chromatin (2015) (1)
- Title Ligand substitutions between ruthenium – cymene compounds can control protein versus DNA targeting and anticancer activity (2018) (0)
- Duocarmycins binding to DNA explored by molecular simulation (2005) (0)
- 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) (2003) (0)
- Fatty acid amide hydrolase (FAAH) substrate specificity understood via molecular dynamics (2013) (0)
- Tavernelli I, Rothlisberger U, Milne CJ, Chergui M. Photooxidation and photoaquation of iron hexacyanide in aqueous solutions: A picosecond X-ray (2015) (0)
- Classical and Mixed Quantum Mechanical/Molecular Mechanical (Qm/Mm) Simulations of G Protein Coupled Receptors (2014) (0)
- Can Biomimetic Zinc Compounds Assist a (3 + 2) Cycloaddition Reaction? A Theoretical Perspective. (2017) (0)
- Structural determinants of the optical shifts of the early photointermediates of rhodopsin (2014) (0)
- Biomimetic Sequestration of CO2: reprogramming the B1 domain of protein g through a combined computational and experimental approach (2015) (0)
- Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures (2023) (0)
- Multidisciplinary Preclinical Investigations on Three Oxamniquine Analogues as Novel Treatment Options for Schistosomiasis (2020) (0)
- X-ray structure of a zinc binding GB1 mutant (2018) (0)
- Simulations of ground and excited state X-ray absorption spectra for molecules in solution: The role of the solvent (2012) (0)
- Studies of Gluthathione Transferase Pl-l bound to a cisplatin prodrug reveal the molecular basis of its activation. (2011) (0)
- MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations (2023) (0)
- Mixed quantum mechanical/molecular mechanical simulation of biological systems (2003) (0)
- Dispersion-corrected density functional calculations (2006) (0)
- Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States (2020) (0)
- Molecular Dynamics Simulations of Two-Step Process Enable Room-Temperature Synthesis of α-FAPbI3 (2020) (0)
- Hybrid Car-Parrinello Molecular Dynamics/Molecular Mechanics Simulations: a Powerful Tool for the Investigation of Biological Systems (2012) (0)
- Computational assignment of EPR fine structure parameters for the Mn(II) centers in Bacillus subtilis oxalate decarboxylase (2013) (0)
- Title: Vapor-assisted deposition of highly-efficient, stable black phase FAPbI3 perovskite solar cells (2020) (0)
- Molecular Mechanism of Chromatin Targeting by a Potent Anticancer Agent Acting at the Nucleosome Core Particle (2016) (0)
- Mechano-chemical switch to control reactive intermediates by negative enzyme catalysis (2013) (0)
- Role of environment in the catalysis of the MutY DNA repair enzyme (2013) (0)
- [The fetlock tunnel syndrome in horses: literature review and retrospective study]. (2001) (0)
- Molecular Simulations Integrated with Experiments Unravel the Key Factors of Lipid Selection in Fatty Acid Amide Hydrolase and Suggest A General Mechanism of Lipid-Processing in the Parent Enzymes (2016) (0)
- Hydrolysis of anandamide in FAAH shows that nitrogen inversion is key to efficient enzyme-assisted amide bond cleavage (2014) (0)
- Author Correction: A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics (2022) (0)
- Simulation of Self-Assembled Monolayers: Microscopic Structure of Amino Alkylthiols (1994) (0)
- Reversible photo de-mixing in two-dimensional Dion-Jacobson mixed halide perovskites: photo-miscibility gap mapped (2022) (0)
- Ab initio and hybrid molecular dynamics simulations of catalytic and enzymic reactions (1997) (0)
- On-the-fly Nonadiabatic Bohmian DYnamics (NABDY) (2011) (0)
- Bilateral avulsion fracture of the medial proximal tubercle of the tibiotarsal bone (2000) (0)
- Structure and stability of copper-prion protein (2004) (0)
- QM/MM Study of Rhodopsin (2003) (0)
- Inside Cover: Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited‐State Proton Transfer of 4‐Hydroxyacridine (ChemPhysChem 10/2015) (2015) (0)
- Study of the structural and dynamical properties of a biomimetic compound of diiron proteins via ab initio and hybrid (QM/MM) molecular dynamics simulations (2002) (0)
- TD-DFT Molecular Dynamics simulations of ultrafast processes (2012) (0)
- Some considerations on “isoarithmic” and isoelectronic clusters (1992) (0)
- In Silico Dynamic Studies of Cis‐Trans Isomerization in Organic and Biological Systems (2006) (0)
- CCDC 146508: Experimental Crystal Structure Determination (2000) (0)
- Mechanism to trigger unfolding in alkylguanine alkyltransferase (2013) (0)
- Nickel-Bound Crystal Structure of a GB1 Variant (2018) (0)
- Control of Excited State Charge Transfer Dynamics of DMABN in Deep Eutectic Solvent: Involvement of the Partially Twisted Intermediate State (2023) (0)
- Computational evidence that Vibrio vulnificus FrsA is not a cofactor-independent pyruvate decarboxylase (2013) (0)
- Inclusion of dispersion into DFT by optimization of analytic pseudopotentials (2004) (0)
- QM/MM Simulation of the First Step of Vision (2005) (0)
- Nonadiabatic dynamics of complex molecular systems based on time-dependent density fucntional theory (2013) (0)
- Insights into G-Protein Coupled Receptors Activation from All-Atom Molecular Dynamics Simulations (2010) (0)
- Molecular Physics: An International Journal at the Interface Between Chemistry and Physics (2013) (0)
- Accurate prediction of transition metal ion location via deep learning (2022) (0)
- Targeting Epigenetic Vulnerabilities of Cancer Cells by Exploiting Chromatin Structure and Chemistry (2016) (0)
- Molecular dynamics and mutagenesis studies indicate structural flexibility as a key factor for substrate specificity in FAAH catalysis (2014) (0)
- Supplementary Information : Ultrafast Nuclear Dynamics of the Acetylene Cation C 2 H 2 + and its Impact on the Infrared Probe Pulse Induced C-H Bond Breaking Efficiency (2019) (0)
- Atomistic Simulations of Nucleation of Lead Halide Perovskites (2019) (0)
- Correlation of Structural and Optical Properties in Layered 2D Perovskites: a Pressure-dependent Study (2022) (0)
- initio investigation of a panchromatic ullazine – porphyrin photosensitizer for dye-sensitized solar cells † (2016) (0)
- Binding of organoruthenium anticancer drugs to DNA (2005) (0)
- QM/MM boundary atoms by variational optimization of analytic pseudopotentials (2004) (0)
- Guanine‐Stabilized Formamidinium Lead Iodide Perovskites (2020) (0)
- duction band tuning in halide perovskites for solar cell applications † (2016) (0)
- Structural element that controls the redox preferences of the active site manganese in oxalate decarboxylase (2013) (0)
- Molecular Dynamics Simulations of Nucleation of Lead Halide Perovskites (2019) (0)
- Rational design of biomimetics with QM/MM Car-Parrinello simulations (2000) (0)
- COMP 386-QMMM study of the thymine dimer radical anion splitting reaction: A comparison between the self-repair and the photolyase catalyzed process (2008) (0)
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Other Resources About Ursula Röthlisberger
What Schools Are Affiliated With Ursula Röthlisberger?
Ursula Röthlisberger is affiliated with the following schools:
- University of Zurich
- Shibaura Institute of Technology
- University of Trieste
- University of Amsterdam
- University of Milan
- Curtin University
- ETH Zurich
- National University of Rosario
- École Polytechnique Fédérale de Lausanne
- University of Basel
- University of Bern
- International School for Advanced Studies
- University of Geneva
- Technical University of Munich
