U. Rothlisberger

发表

Quantitative Photo Activated Localization Microscopy: Unraveling the Effects of Photoblinking

P. Annibale, S. Vanni, M. Scarselli, 2011, PloS one.

Identification of clustering artifacts in photoactivated localization microscopy

P. Annibale, S. Vanni, M. Scarselli, 2011, Nature Methods.

Canonical Adiabatic Free Energy Sampling (CAFES): A Novel Method for the Exploration of Free Energy Surfaces

J. VandeVondele, U. Rothlisberger, 2002 .

Implications of short time scale dynamics on long time processes

P. Hamm, L. Bonacina, J. Wolf, 2017, Structural dynamics.

Drug resistance in HIV‐1 protease: Flexibility‐assisted mechanism of compensatory mutations

Ursula Rothlisberger, Paolo Carloni, S. Piana, 2002, Protein science : a publication of the Protein Society.

MiMiC: Multiscale Modeling in Computational Chemistry

Ursula Rothlisberger, Emiliano Ippoliti, Paolo Carloni, 2020, Frontiers in Molecular Biosciences.

Pushing the frontiers of first-principles based computer simulations of chemical and biological systems.

I. Tavernelli, S. Vanni, U. Rothlisberger, 2011, Chimia.

A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations

Alessandro Laio, Joost VandeVondele, Ursula Rothlisberger, 2002 .

Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States

U. Rothlisberger, M. P. Bircher, Justin Villard, 2020, Journal of chemical theory and computation.

Trajectory surface hopping within linear response time-dependent density-functional theory.

I. Tavernelli, U. Rothlisberger, E. Tapavicza, 2007, Physical review letters.

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations.

I. Tavernelli, U. Rothlisberger, B. Curchod, 2011, Physical chemistry chemical physics : PCCP.

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

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2014, Nature chemistry.

Nonadiabatic effects in electronic and nuclear dynamics

Oliver T. Unke, P. Hamm, U. Rothlisberger, 2017, Structural dynamics.

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

U. Rothlisberger, Elizabeth Brunk, 2015, Chemical reviews.

Origin of unusual bandgap shift and dual emission in organic-inorganic lead halide perovskites

S. Meloni, U. Rothlisberger, S. Zakeeruddin, 2016, Science Advances.

Evolutionarily conserved functional mechanics across pepsin-like and retroviral aspartic proteases.

Ursula Rothlisberger, Michele Cascella, Paolo Carloni, 2005 .

A comparative study of galactose oxidase and active site analogs based on QM/MM Car-Parrinello simulations

U. Rothlisberger, M. Parrinello, M. Parrinello, 2000, JBIC Journal of Biological Inorganic Chemistry.

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.

Ivano Tavernelli, Ursula Rothlisberger, I-Chun Lin, 2012, Journal of chemical theory and computation.

Variational particle number approach for rational compound design.

Ursula Rothlisberger, Roberto D Lins, O Anatole von Lilienfeld, 2005, Physical review letters.

D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations

Alessandro Laio, Joost VandeVondele, Ursula Rothlisberger, 2002 .

Molecular dynamics in electronically excited states using time-dependent density functional theory

Ursula Rothlisberger, Ute F. Röhrig, U. Rothlisberger, 2005 .

Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study

I. Tavernelli, U. Rothlisberger, O. Yazyev, 2007, cond-mat/0703655.

Ab initio excited state properties and dynamics of a prototype sigma-bridged-donor-acceptor molecule.

I. Tavernelli, U. Rothlisberger, E. Tapavicza, 2009, The journal of physical chemistry. A.

Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water

Basile F. E. Curchod, Ivano Tavernelli, Ursula Rothlisberger, 2011 .

Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.

Basile F. E. Curchod, Ivano Tavernelli, Ursula Rothlisberger, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory

O. A. V. Lilienfeld, I. Tavernelli, U. Rothlisberger, 2005 .

Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations through Force Matching.

Alessandro Laio, Ursula Rothlisberger, A. Laio, 2007, Journal of chemical theory and computation.

Optimization of effective atom centered potentials for london dispersion forces in density functional theory.

Ivano Tavernelli, Ursula Rothlisberger, Daniel Sebastiani, 2004, Physical review letters.

Cryogenic Spectroscopy and Quantum Molecular Dynamics Determine the Structure of Cyclic Intermediates Involved in Peptide Sequence Scrambling.

Marta A. S. Perez, U. Rothlisberger, T. Rizzo, 2015, The journal of physical chemistry letters.

Erratum: Local control theory in trajectory-based nonadiabatic dynamics (Physical Review A - Atomic, Molecular, and Optical Physics)

Basile F. E. Curchod, Ivano Tavernelli, Ursula Rothlisberger, 2012 .

Polarization effects and charge transfer in the KcsA potassium channel.

Ursula Rothlisberger, Matteo Dal Peraro, Paolo Carloni, 2006, Biophysical chemistry.

Computational insights into function and inhibition of fatty acid amide hydrolase.

A. Cavalli, U. Rothlisberger, G. Palermo, 2015, European journal of medicinal chemistry.

Conformational and orientational order and disorder in solid polytetrafluoroethylene

M. Klein, U. Rothlisberger, M. Sprik, 1999 .

Nanocomposites containing neutral blue emitting cyclometalated iridium(III) emitters for oxygen sensing

A. Fernandez-Gutiérrez, I. Tavernelli, U. Rothlisberger, 2012 .

Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide

I. Tavernelli, U. Rothlisberger, Prashanth Athri, 2013 .

Origin of the spectral shifts among the early intermediates of the rhodopsin photocycle.

I. Tavernelli, S. Vanni, U. Rothlisberger, 2014, Journal of the American Chemical Society.

The torsional potential of perfluoro n-alkanes: a density functional study

M. Klein, K. Laasonen, U. Rothlisberger, 1996 .

Synthesis, characterization and ab initio investigation of a panchromatic ullazine–porphyrin photosensitizer for dye-sensitized solar cells

U. Rothlisberger, M. Grätzel, M. Nazeeruddin, 2016 .

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

U. Rothlisberger, M. Meuwly, J. Vaníček, 2017, Structural dynamics.

Emergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression

S. Goedecker, U. Rothlisberger, José A. Flores‐Livas, 2018, Physical Review Materials.

Optical properties of molecules in solution via hybrid TDDFT/MM simulations

J. Hutter, U. Rothlisberger, U. Röhrig, 2005 .

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.

A. Laio, J. VandeVondele, J. Hutter, 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

Sodium cluster ionisation potentials revisited: Higher-resolution measurements for Nax (x<23) and their relation to bonding models

U. Rothlisberger, M. Kappes, C. Yeretzian, 1988 .

Biomolecular Simulation: A Perspective from High Performance Computing

U. Rothlisberger, P. Carloni, Viacheslav Bolnykh, 2020 .

Effect of graphene oxide nanosheets on visible light-assisted antibacterial activity of vertically-aligned copper oxide nanowire arrays.

U. Rothlisberger, F. Kiani, R. Rahighi, 2018, Journal of colloid and interface science.

Chapter 9. First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics

U. Rothlisberger, P. Carloni, E. Ippoliti, 2016 .

Microsolvation effects on the excited-state dynamics of protonated tryptophan.

M. Cascella, I. Tavernelli, U. Rothlisberger, 2006, Journal of the American Chemical Society.

A closer look into G protein coupled receptor activation: X-ray crystallography and long-scale molecular dynamics simulations.

S. Vanni, U. Rothlisberger, 2012, Current medicinal chemistry.

Optical spectra of Cu(II)-azurin by hybrid TDDFT-molecular dynamics simulations.

Ivano Tavernelli, Ursula Rothlisberger, Michel A Cuendet, 2007, The journal of physical chemistry. B.

Solvent-induced luminescence quenching: static and time-resolved X-ray absorption spectroscopy of a copper(I) phenanthroline complex.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2013, The journal of physical chemistry. A.

The role of Hartree–Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3]2+

I. Tavernelli, U. Rothlisberger, M. Chergui, 2013 .

Simulations of X-ray absorption spectra: the effect of the solvent.

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2012, Physical chemistry chemical physics : PCCP.

X-ray absorption spectroscopy of ground and excited rhenium-carbonyl-diimine complexes: evidence for a two-center electron transfer.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2013, The journal of physical chemistry. A.

Competing interactions in self-assembled monolayers containing peptide groups: molecular dynamics studies of long-chain perfluoro mercaptans on Au(111)

M. Klein, U. Rothlisberger, M. Sprik, 1994 .

Nuclear magnetic resonance chemical shifts from hybrid DFT QM/MM calculations

U. Rothlisberger, D. Sebastiani, 2004 .

On the accuracy of molecular simulation-based predictions of koff values: a Metadynamics study

Jógvan Magnus Haugaard Olsen, M. Parrinello, S. Meloni, 2020, bioRxiv.

Guanine‐Stabilized Formamidinium Lead Iodide Perovskites

U. Rothlisberger, A. Hagfeldt, Yuhang Liu, 2020, Angewandte Chemie.

Guanine-Stabilized Formamidinium Lead Iodide Perovskites.

U. Rothlisberger, S. Zakeeruddin, M. Grätzel, 2019, Angewandte Chemie.

Extended Intermolecular Interactions Governing Photocurrent-Voltage Relations in Ternary Organic Solar Cells.

S. Meloni, U. Rothlisberger, Feng Gao, 2016, The journal of physical chemistry letters.

Nanoscale interfacial engineering enables highly stable and efficient perovskite photovoltaics

U. Rothlisberger, S. Zakeeruddin, A. Hagfeldt, 2021, Energy & environmental science.

Organic Spacers in 2D Perovskites: General Trends and Structure‐Property Relationships from Computational Studies

U. Rothlisberger, Ariadni Boziki, Marko Mladenović, 2021 .

Formamidinium‐Based Dion‐Jacobson Layered Hybrid Perovskites: Structural Complexity and Optoelectronic Properties

U. Rothlisberger, S. Zakeeruddin, A. Hagfeldt, 2020, Advanced Functional Materials.

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.

Essa A. Alharbi, A. Albadri, U. Rothlisberger, 2019, Journal of the American Chemical Society.

Prion versus doppel protein misfolding: new insights from replica-exchange molecular dynamics simulations.

I. Tavernelli, U. Rothlisberger, J. Garrec, 2013, Biochemistry.

Ultrafast nuclear dynamics of the acetylene cation C2H2+ and its impact on the infrared probe pulse induced C-H bond breaking efficiency.

U. Keller, U. Rothlisberger, Swarnendu Bhattacharyya, 2019, Physical chemistry chemical physics : PCCP.

Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells

Jun Hee Lee, Dong Suk Kim, Minjin Kim, 2021, Nature.

Nanoscale Phase Segregation in Supramolecular π-Templating for Hybrid Perovskite Photovoltaics from NMR Crystallography.

U. Rothlisberger, S. Zakeeruddin, M. Grätzel, 2021, Journal of the American Chemical Society.

Kinetics and energetics of metal halide perovskite conversion reactions at the nanoscale

S. Meloni, U. Rothlisberger, N. Arora, 2022, Communications Materials.

Naphthalenediimide/Formamidinium-Based Low-Dimensional Perovskites

U. Rothlisberger, J. Moser, P. Schouwink, 2021, Chemistry of Materials.

Towards compatibility between ruthenium sensitizers and cobalt electrolytes in dye-sensitized solar cells.

I. Tavernelli, U. Rothlisberger, J. Teuscher, 2013, Angewandte Chemie.

Peroxynitrite does not decompose to singlet oxygen (1ΔgO2) and nitroxyl (NO

U. Rothlisberger, W. Koppenol, M. Bonini, 2000 .

New paradigm in molecular engineering of sensitizers for solar cell applications.

Ivano Tavernelli, Ursula Rothlisberger, Jun-Ho Yum, 2009, Journal of the American Chemical Society.

A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics

Ruipeng Li, U. Rothlisberger, A. Amassian, 2022, Nature communications.

Entropic stabilization of mixed A-cation ABX3 metal halide perovskites for high performance perovskite solar cells

Ursula Rothlisberger, Michael Grätzel, Jingshan Luo, 2016 .

Characterization of Molecular Determinants of the Conformational Stability of Macrophage Migration Inhibitory Factor: Leucine 46 Hydrophobic Pocket

M. Cascella, U. Rothlisberger, H. Lashuel, 2012, PloS one.

Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain

R. Wade, Jeanette Hellgren Kotaleski, U. Rothlisberger, 2022, WIREs Computational Molecular Science.

Interplay of Kinetic and Thermodynamic Reaction Control Explains Incorporation of Dimethylammonium Iodide into CsPbI3

C. Grey, U. Rothlisberger, D. Kubicki, 2022, ACS energy letters.

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

Alessandra Magistrato, Ursula Rothlisberger, Jan Reedijk, 2008, J. Comput. Chem..

Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin.

I. Tavernelli, U. Rothlisberger, P. Campomanes, 2014, Journal of chemical theory and computation.

The Role of p-p Stacking Interactions in Square Planar Palladium Complexes. Combined Quantum Mechanics/Molecular Mechanics QM/MM Studies

U. Rothlisberger, A. Magistrato, A. Albinati, 2001 .

Exploring the inhibition mechanism of adenylyl cyclase type 5 by n-terminal myristoylated Gαi1

Ursula Rothlisberger, Siri Camee van Keulen, U. Rothlisberger, 2017, PLoS Comput. Biol..

Atom-by-Atom Synthesis of Multiatom-Supported Catalytic Clusters by Liquid-Phase Atomic Layer Deposition

U. Rothlisberger, M. Kılıç, J. Luterbacher, 2022, ACS Sustainable Chemistry & Engineering.

Hydration Dynamics and IR Spectroscopy of 4-Fluorophenol

P. Hamm, U. Rothlisberger, M. Meuwly, 2022, 2206.10463.

Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation

I. Tavernelli, U. Rothlisberger, M. Chergui, 2013 .

Multicenter-type corrections to standard DFT exchange and correlation functionals

I. Tavernelli, U. Rothlisberger, I-Chun Lin, 2009 .

A Mechanochemical Switch to Control Radical Intermediates

U. Rothlisberger, N. Richards, Elizabeth Brunk, 2014, Biochemistry.

X-ray absorption spectroscopy of ground and excited Rhenium-carbonyl-diimine com- plexes: Evidence for a two-centre electron transfer: Supplementary Information

I. Tavernelli, U. Rothlisberger, M. Chergui, 2012 .

Chiral Palladium(II)-Bis(trichlorosilyl) Complexes. Synthesis, Structure, and Combined QM/MM Computational Studies

U. Rothlisberger, T. Woo, A. Togni, 2000 .

A simple approach to room temperature phosphorescent allenylidene complexes.

I. Tavernelli, U. Rothlisberger, M. Grätzel, 2012, Angewandte Chemie.

Accurate prediction of transition metal ion location via deep learning

U. Rothlisberger, S. Dürr, Andrea Levy, 2022, bioRxiv.

A wavelet analysis for the X-ray absorption spectra of molecules.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2013, The Journal of chemical physics.

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry.

Jógvan Magnus Haugaard Olsen, S. Meloni, U. Rothlisberger, 2019, Journal of chemical theory and computation.

Hydration dynamics and IR spectroscopy of 4-fluorophenol

P. Hamm, U. Rothlisberger, M. Meuwly, 2022, Physical chemistry chemical physics : PCCP.

Molecular Dynamics Simulations of Two-Step Process Enable Room-Temperature Synthesis of α-FAPbI3

Michele Invernizzi, M. Parrinello, H. Niu, 2020 .

Living polymers Ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium

M. Klein, U. Rothlisberger, M. Sprik, 1998 .

QM/MM Study of Rhodopsin

U. Rothlisberger, U. Röhrig, L. Guidoni, 2003 .

Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur.

U. Rothlisberger, I-Chun Lin, P. Aeberhard, 2009, Journal of chemical theory and computation.

Multidisciplinary Preclinical Investigations on Three Oxamniquine Analogues as Novel Treatment Options for Schistosomiasis

J. Keiser, U. Rothlisberger, G. Gasser, 2020 .

How Rhodopsin Tunes the Equilibrium between Protonated and Deprotonated Forms of the Retinal Chromophore.

U. Rothlisberger, Siri C. van Keulen, A. Solano, 2017, Journal of chemical theory and computation.

Observation of "ionic lock" formation in molecular dynamics simulations of wild-type beta 1 and beta 2 adrenergic receptors.

Stefano Vanni, Marilisa Neri, Ivano Tavernelli, 2009, Biochemistry.

Structure of Solid Poly(tetrafluoroethylene): A Computer Simulation Study of Chain Orientational, Translational, and Conformational Disorder

M. Klein, U. Rothlisberger, M. Sprik, 1997 .

Ab initio and hybrid molecular dynamics simulations of the active site of human carbonic anhydrase II: a test case study

U. Rothlisberger, 1998 .

DNA structural distortions induced by ruthenium-arene anticancer compounds.

I. Tavernelli, U. Rothlisberger, C. Gossens, 2008, Journal of the American Chemical Society.

Influence of Hydrogen-Bonding Substituents on the Cytotoxicity of RAPTA Compounds

I. Tavernelli, U. Rothlisberger, P. Dyson, 2006 .

Binding of Organometallic Ruthenium(II) and Osmium(II) Complexes to an Oligonucleotide: A Combined Mass Spectrometric and Theoretical Study

I. Tavernelli, U. Rothlisberger, R. Scopelliti, 2005 .

Cold-ion spectroscopy reveals the intrinsic structure of a decapeptide.

I. Tavernelli, U. Rothlisberger, M. Doemer, 2011, Angewandte Chemie.

Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory.

O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger, 2007, Journal of chemical theory and computation.

Conformational Equilibria of Peroxynitrous Acid in Water: A First-Principles Molecular Dynamics Study

U. Rothlisberger, K. Doclo, 2000 .

The mechanism of catalytic enantioselective fluorination: computational and experimental studies.

S. Piana, U. Rothlisberger, A. Togni, 2002, Angewandte Chemie.

Hybrid Car-Parrinello/molecular mechanics modelling of transition metal complexes: Structure, dynamics and reactivity

S. Piana, U. Rothlisberger, P. Maurer, 2002 .

Reactions of alkynes with [RuCl(cyclopentadienyl)] complexes: the important first steps.

U. Rothlisberger, R. Scopelliti, P. Campomanes, 2010, Chemistry.

Dialkyl Effect on Enantioselectivity: π-Stacking as a Structural Feature in P,N Complexes of Palladium(II)

U. Rothlisberger, A. Magistrato, A. Albinati, 2002 .

Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter.

Ivano Tavernelli, Ursula Rothlisberger, Rosario Scopelliti, 2014, Dalton transactions.

Direct observation of an equilibrium between two anion-cation orientations in olefin Pt(II) complex ion pairs by HOESY NMR spectroscopy

U. Rothlisberger, A. Magistrato, A. Macchioni, 2003 .

Formation of boronate ester polymers with efficient intrastrand charge-transfer transitions by three-component reactions

M. Cascella, U. Rothlisberger, R. Scopelliti, 2007 .

A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution

J. Hutter, U. Rothlisberger, P. Carloni, 2003 .

Studies of glutathione transferase P1-1 bound to a platinum(IV)-based anticancer compound reveal the molecular basis of its activation.

U. Rothlisberger, M. Parker, C. Morton, 2011, Chemistry.

Structural and Energetic Properties of Organometallic Ruthenium(II) Diamine Anticancer Compounds and Their Interaction with Nucleobases.

I. Tavernelli, U. Rothlisberger, C. Gossens, 2007, Journal of chemical theory and computation.

Ditantalum Hydride Complexes with Bridging (2,6-iPr2C6H3)NSiHPh Silanimine Ligands Resulting from PhSiH3-Imido Ligand Coupling. A Combined Spectroscopic and Theoretical Investigation

U. Rothlisberger, T. Woo, T. Tilley, 2000 .

Simulations of enzymatic systems: Perspectives from Car-Parrinello molecular dynamics simulations

U. Rothlisberger, P. Carloni, 2001 .

Genetic-Algorithm-Based Optimization of a Peptidic Scaffold for Sequestration and Hydration of CO2.

Elizabeth Brunk, Ursula Rothlisberger, Prashanth Athri, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Influence of halogen atoms on a homologous series of bis-cyclometalated iridium(III) complexes.

I. Tavernelli, U. Rothlisberger, M. Grätzel, 2012, Inorganic chemistry.

pKa Estimation of Ruthenium(II)-Arene PTA Complexes and their Hydrolysis Products via a DFT/Continuum Electrostatics Approach

U. Rothlisberger, P. Dyson, A. Dorcier, 2007 .

Tuning the Efficacy of Ruthenium(II)-Arene (RAPTA) Antitumor Compounds with Fluorinated Arene Ligands

Andrew D. Phillips, U. Rothlisberger, E. Tapavicza, 2009 .

Na6Pb: a bimetallic cluster of striking stability

U. Rothlisberger, C. Yeretzian, E. Schumacher, 1995 .

Unusual Ar-H/Rh-H J(HH) NMR coupling in complexes of rhodium(III): experimental evidence and theoretical support for an eta1-arene structure.

U. Rothlisberger, A. Magistrato, R. Bergman, 2004, Journal of the American Chemical Society.

Probing wavepacket dynamics using ultrafast x-ray spectroscopy

I. Tavernelli, U. Rothlisberger, M. Chergui, 2015 .

Acid-induced degradation of phosphorescent dopants for OLEDs and its application to the synthesis of tris-heteroleptic iridium(III) bis-cyclometalated complexes.

I. Tavernelli, U. Rothlisberger, M. Grätzel, 2012, Inorganic chemistry.

Theoretical Rationalization of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes.

I. Tavernelli, U. Rothlisberger, T. Penfold, 2015, The journal of physical chemistry. A.

Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2014, Physical chemistry chemical physics : PCCP.

Crown Ether Modulation Enables over 23% Efficient Formamidinium-Based Perovskite Solar Cells.

U. Rothlisberger, Hua Zhou, S. Zakeeruddin, 2020, Journal of the American Chemical Society.

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

U. Rothlisberger, P. Carloni, 1999 .

Core spin-polarization correction in pseudopotential-based electronic structure calculations

I. Tavernelli, U. Rothlisberger, O. Yazyev, 2005 .

Keys to Lipid Selection in Fatty Acid Amide Hydrolase Catalysis: Structural Flexibility, Gating Residues and Multiple Binding Pockets

Ursula Rothlisberger, Marco de Vivo, Andrea Cavalli, 2015, PLoS Comput. Biol..

Wagging the Tail: Essential Role of Substrate Flexibility in FAAH Catalysis.

A. Cavalli, U. Rothlisberger, D. Piomelli, 2013, Journal of chemical theory and computation.

Ab initio molecular dynamics simulations of the gas-phase reaction of hydroxyl radical with nitrogen dioxide radical

U. Rothlisberger, K. Doclo, 1998 .

All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosome

L. Casalino, U. Rothlisberger, G. Palermo, 2018, Proceedings of the National Academy of Sciences.

Development of Site-Specific Mg(2+)-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations.

Alessandra Magistrato, Ursula Rothlisberger, Lorenzo Casalino, 2017, Journal of chemical theory and computation.

Molecular dynamics studies of caspase-3.

U. Rothlisberger, P. Carloni, M. Sulpizi, 2003, Biophysical journal.

Molecular Origin of the Asymmetric Photoluminescence Spectra of CsPbBr3 at Low Temperature.

U. Rothlisberger, M. Grätzel, G. Jacopin, 2021, The journal of physical chemistry letters.

Charge migration and charge transfer in molecular systems

P. Hamm, U. Rothlisberger, M. Chergui, 2017, Structural dynamics.

Vapor-assisted deposition of highly efficient, stable black-phase FAPbI3 perovskite solar cells

U. Rothlisberger, S. Zakeeruddin, M. Grätzel, 2020, Science.

Enantioselective Palladium-Catalyzed Hydrosilylation of Styrene: Influence of Electronic and Steric Effects on Enantioselectivity and Catalyst Design via Hybrid QM/MM Molecular Dynamics Simulations

U. Rothlisberger, A. Magistrato, Andrea Togni, 2006 .

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

U. Rothlisberger, A. Magistrato, T. Woo, 2004 .

Multidisciplinary Preclinical Investigations on Three Oxamniquine Analogues as Novel Drug Candidates for Schistosomiasis.

J. Keiser, U. Rothlisberger, G. Gasser, 2020, Chemistry.

Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies

U. Rothlisberger, G. Palermo, A. Magistrato, 2015, ChemMedChem.

Copper binding sites in the C‐terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study

A. Laio, J. VandeVondele, U. Rothlisberger, 2008, Proteins.

Solvent and protein effects on the structure and dynamics of the rhodopsin chromophore.

Ursula Rothlisberger, Leonardo Guidoni, U. Rothlisberger, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

A molecular spring for vision.

Alessandro Laio, Ursula Rothlisberger, Leonardo Guidoni, 2004, Journal of the American Chemical Society.

QM/MM Simulation of the First Step of Vision

A. Laio, U. Rothlisberger, U. Röhrig, 2005 .

Photodynamics of Lys+-Trp protein motifs: hydrogen bonds ensure photostability.

I. Tavernelli, U. Rothlisberger, M. Doemer, 2013, Faraday discussions.

Infrared Spectroscopy of Mobility-Selected H+-Gly-Pro-Gly-Gly (GPGG)

Marta A. S. Perez, Marta A S Perez, Michael Z. Kamrath, 2015, Journal of The American Society for Mass Spectrometry.

Mechanism to Trigger Unfolding in O6‐Alkylguanine‐DNA Alkyltransferase

U. Rothlisberger, Elizabeth Brunk, B. Mollwitz, 2013, Chembiochem : a European journal of chemical biology.

Directed evolution of the suicide protein O⁶-alkylguanine-DNA alkyltransferase for increased reactivity results in an alkylated protein with exceptional stability.

U. Rothlisberger, Elizabeth Brunk, K. Johnsson, 2012, Biochemistry.

Folding pathways for initiator and effector procaspases from computer simulations

S. Piana, U. Rothlisberger, Zoe Taylor, 2005, Proteins.

Photoemission and photoionization time delays and rates

U. Keller, M. Chergui, L. Gallmann, 2017, Structural dynamics.

Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study

I. Tavernelli, U. Rothlisberger, M. Chergui, 2014, Structural dynamics.

Ultrafast Relaxation Dynamics of the Ethylene Cation C(2)H(4)+.

U. Keller, U. Rothlisberger, L. Kasmi, 2016, The journal of physical chemistry letters.

Title Ligand substitutions between ruthenium – cymene compounds can control protein versus DNA targeting and anticancer activity

U. Rothlisberger, G. Davey, P. Dyson, 2018 .

Ligand substitutions between ruthenium–cymene compounds can control protein versus DNA targeting and anticancer activity

U. Rothlisberger, G. Davey, P. Dyson, 2014, Nature Communications.

Assigning the EPR Fine Structure Parameters of the Mn(II) Centers in Bacillus subtilis Oxalate Decarboxylase by Site-Directed Mutagenesis and DFT/MM Calculations

Karen N. Allen, U. Rothlisberger, N. Richards, 2014, Journal of the American Chemical Society.

A quantum dynamics study of the ultrafast relaxation in a prototypical Cu(I)-phenanthroline.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2014, The journal of physical chemistry. A.

Allosteric cross-talk in chromatin can mediate drug-drug synergy

U. Rothlisberger, G. Palermo, P. Dyson, 2017, Nature Communications.

Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr

O. A. von Lilienfeld, O. A. V. Lilienfeld, I. Tavernelli, 2007 .

Redox Properties of Native and Damaged DNA from Mixed Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations.

I. Tavernelli, U. Rothlisberger, Polydefkis Diamantis, 2020, Journal of chemical theory and computation.

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.

I. Tavernelli, U. Rothlisberger, Polydefkis Diamantis, 2019, Journal of chemical theory and computation.

The Molecular Mechanism of the Catalase-like Activity in Horseradish Peroxidase.

U. Rothlisberger, M. Alfonso-Prieto, C. Rovira, 2015, Journal of the American Chemical Society.

Reaction mechanism of caspases: Insights from QM/MM Car–Parrinello simulations

J. VandeVondele, U. Rothlisberger, P. Carloni, 2003, Proteins.

Structure-based thermodynamic analysis of caspases reveals key residues for dimerization and activity.

S. Piana, U. Rothlisberger, M. Sulpizi, 2003, Biochemistry.

Secondary Structure Assignment of Amyloid-β Peptide Using Chemical Shifts.

Geoffrey P. F. Wood, U. Rothlisberger, 2011, Journal of chemical theory and computation.

Applications of density functional theory-based methods in medicinal chemistry

G. Folkers, U. Rothlisberger, P. Carloni, 2002 .

Anandamide hydrolysis in FAAH reveals a dual strategy for efficient enzyme-assisted amide bond cleavage via nitrogen inversion.

A. Cavalli, U. Rothlisberger, G. Palermo, 2015, The journal of physical chemistry. B.

Evolutionarily conserved functional mechanics across pepsin-like and retroviral aspartic proteases.

Ursula Rothlisberger, Michele Cascella, Paolo Carloni, 2005, Journal of the American Chemical Society.

Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures

U. Rothlisberger, Justin Villard, Murat Kılıç, 2023, Journal of chemical theory and computation.

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.

M. Cascella, L. Leng, R. Bucala, 2008, Biochemistry.

Structural and electronic properties of sodium microclusters (n=2–20) at low and high temperatures: New insights from ab initio molecular dynamics studies

W. Andreoni, U. Rothlisberger, 1991 .

MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations

Jógvan Magnus Haugaard Olsen, U. Rothlisberger, P. Carloni, 2023, J. Chem. Inf. Model..

Hybrid QM/MM Simulations of Enzyme‐Catalyzed DNA Repair Reactions

U. Rothlisberger, Denis Bucher, J. S. Arey, 2010 .

Role of environment for catalysis of the DNA repair enzyme MutY.

U. Rothlisberger, Elizabeth Brunk, J. S. Arey, 2012, Journal of the American Chemical Society.

Variational optimization of effective atom centered potentials for molecular properties.

Ivano Tavernelli, Ursula Rothlisberger, Daniel Sebastiani, 2005, The Journal of chemical physics.

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.

R. Crespo‐Otero, U. Rothlisberger, M. Chergui, 2007, The Journal of chemical physics.

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry.

M. E. Casida, I. Tavernelli, U. Rothlisberger, 2008, The Journal of chemical physics.

Control of Excited State Charge Transfer Dynamics of DMABN in Deep Eutectic Solvent: Involvement of the Partially Twisted Intermediate State

U. Rothlisberger, Swarnendu Bhattacharyya, T. Feurer, 2023, Journal of Molecular Liquids.

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC.

Jógvan Magnus Haugaard Olsen, J. Gauss, M. Cascella, 2021, Journal of chemical theory and computation.

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians.

U. Rothlisberger, M. P. Bircher, P. López-Tarifa, 2018, Journal of chemical theory and computation.

Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases.

U. Rothlisberger, M. P. Bircher, 2018, Journal of chemical theory and computation.

Ab initio molecular dynamics simulation of liquid hydrogen fluoride

M. Parrinello, U. Rothlisberger, 1997 .

Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa

M. Cascella, I. Tavernelli, U. Rothlisberger, 2006, Proceedings of the National Academy of Sciences.

Hydrogen bonding described using dispersion-corrected density functional theory.

U. Rothlisberger, I-Chun Lin, P. Aeberhard, 2009, The journal of physical chemistry. B.

Describing weak interactions of biomolecules with dispersion-corrected density functional theory.

U. Rothlisberger, I-Chun Lin, 2008, Physical chemistry chemical physics : PCCP.

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond.

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2010, The Journal of chemical physics.

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

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2010 .

Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths

I. Tavernelli, U. Rothlisberger, E. Tapavicza, 2009 .

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

I. Tavernelli, U. Rothlisberger, E. Tapavicza, 2009, The Journal of chemical physics.

Stabilization of the Perovskite Phase of Formamidinium Lead Triiodide by Methylammonium, Cs, and/or Rb Doping.

U. Rothlisberger, M. Grätzel, Michael Saliba, 2017, The journal of physical chemistry letters.

Multimodal host–guest complexation for efficient and stable perovskite photovoltaics

U. Rothlisberger, M. Grätzel, A. Hagfeldt, 2021, Nature Communications.

Methylammonium Triiodide for Defect Engineering of High-Efficiency Perovskite Solar Cells

Essa A. Alharbi, U. Rothlisberger, J. Moser, 2021, ACS Energy Letters.

The protonation state of the Glu-71/Asp-80 residues in the KcsA potassium channel: a first-principles QM/MM molecular dynamics study.

Ursula Rothlisberger, Leonardo Guidoni, U. Rothlisberger, 2007, Biophysical journal.

Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls.

Ivano Tavernelli, Ursula Rothlisberger, Pablo Campomanes, 2013, Journal of chemical theory and computation.

Insights into intrastrand cross-link lesions of DNA from QM/MM molecular dynamics simulations.

U. Rothlisberger, É. Dumont, J. Garrec, 2012, Journal of the American Chemical Society.

X-ray spectroscopic study of solvent effects on the ferrous and ferric hexacyanide anions.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2014, The journal of physical chemistry. A.

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

M. Klein, U. Rothlisberger, 1994 .

Drug-Target Binding Investigated by Quantum Mechanical/Molecular Mechanical (QM/MM) Methods

U. Rothlisberger, U. Rothlisberger, P. Carloni, 2006 .

The Structure of the Protonated Serine Octamer.

Marta A. S. Perez, U. Rothlisberger, C. Baldauf, 2018, Journal of the American Chemical Society.

Recent Advances in First-Principles Based Molecular Dynamics.

U. Rothlisberger, Viacheslav Bolnykh, Justin Villard, 2022, Accounts of chemical research.

Predictive Determination of Band Gaps of Inorganic Halide Perovskites.

A. Pasquarello, U. Rothlisberger, Julia Wiktor, 2017, The journal of physical chemistry letters.

Valence and conduction band tuning in halide perovskites for solar cell applications

S. Meloni, U. Rothlisberger, M. Grätzel, 2016 .

Why choosing the right partner is important: stabilization of ternary CsyGUAxFA(1-y-x)PbI3 perovskites.

U. Rothlisberger, M. Grätzel, Ariadni Boziki, 2020, Physical chemistry chemical physics : PCCP.

Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

Stefano Vanni, Marilisa Neri, Ivano Tavernelli, 2011, PLoS Comput. Biol..

Multiple Steering Molecular Dynamics Applied to Water Exchange at Alkali Ions

A. Maritan, M. Cascella, U. Rothlisberger, 2002 .

A QM/MM investigation of thymine dimer radical anion splitting catalyzed by DNA photolyase.

Ursula Rothlisberger, Teodoro Laino, Jürg Hutter, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Can Biomimetic Zinc Compounds Assist a (3 + 2) Cycloaddition Reaction? A Theoretical Perspective.

T. Soares, U. Rothlisberger, E. Bozkurt, 2017, Journal of chemical theory and computation.

Magic and mysteries of modern molecular dynamics simulations: A basic introduction

U. Rothlisberger, 2002 .

On the Accuracy of Molecular Simulation-based Predictions of koff Values: A Metadynamics Study.

Jógvan Magnus Haugaard Olsen, M. Parrinello, S. Meloni, 2020, The journal of physical chemistry letters.

Computational study of thymine dimer radical anion splitting in the self-repair process of duplex DNA.

Ivano Tavernelli, Ursula Rothlisberger, Teodoro Laino, 2008, Journal of the American Chemical Society.

Role of aggregation in rhodopsin signal transduction.

I. Tavernelli, S. Vanni, U. Rothlisberger, 2010, Biochemistry.

Ionic polarization-induced current–voltage hysteresis in CH3NH3PbX3 perovskite solar cells

S. Meloni, U. Rothlisberger, S. Zakeeruddin, 2016, Nature Communications.

Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study

I. Tavernelli, U. Rothlisberger, O. Yazyev, 2007, cond-mat/0703655.

ELECTRON TRANSFER INDUCED DISSOCIATION OF CHLORO-CYANO-BENZENE RADICAL ANION: DRIVING CHEMICAL REACTIONS VIA CHARGE RESTRAINTS

A. Laio, U. Rothlisberger, M. Sulpizi, 2005 .

Structural and Photophysical Templating of Conjugated Polyelectrolytes with Single-Stranded DNA

M. Leclerc, S. Clément, U. Rothlisberger, 2020, Chemistry of materials : a publication of the American Chemical Society.

Ultrafast pulse shaping modulates perceived visual brightness in living animals

I. Rodriguez, L. Bonacina, J. Wolf, 2021, Science Advances.

Charge transfer relaxation in donor–acceptor type conjugated materials

U. Rothlisberger, N. Banerji, A. Laktionov, 2013 .

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

I. Tavernelli, U. Rothlisberger, B. Curchod, 2013 .

The role and perspective of ab initio molecular dynamics in the study of biological systems.

Ursula Rothlisberger, Michele Parrinello, Paolo Carloni, 2002, Accounts of chemical research.

Binding of organometallic ruthenium(II) anticancer compounds to nucleobases: a computational study.

I. Tavernelli, U. Rothlisberger, C. Gossens, 2009, The journal of physical chemistry. A.

A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations.

U. Rothlisberger, E. Liberatore, Rocco Meli, 2018, Journal of chemical theory and computation.

Importance of van der Waals interactions in liquid water.

A. Seitsonen, I. Tavernelli, U. Rothlisberger, 2009, The journal of physical chemistry. B.

Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT.

O. A. V. Lilienfeld, I. Tavernelli, U. Rothlisberger, 2007, The journal of physical chemistry. B.

Bismuthene as a versatile photocatalyst operating under variable conditions for the photoredox C H bond functionalization

U. Rothlisberger, M. Kılıç, Zafer Eroglu, 2021, Applied Catalysis B: Environmental.

Cisplatin binding to DNA oligomers from hybrid Car-Parrinello/molecular dynamics simulations

U. Rothlisberger, P. Carloni, K. Spiegel, 2004 .

Atomistic Origins of the Limited Phase Stability of Cs+-Rich FAxCs(1–x)PbI3 Mixtures

S. Meloni, U. Rothlisberger, M. Grätzel, 2020 .

Time and Length Scales in ab initio Molecular Dynamics

J. Hutter, U. Rothlisberger, M. Sprik, 2002 .

Rational design of organo-ruthenium anticancer compounds

I. Tavernelli, U. Rothlisberger, C. Gossens, 2005 .

A conserved protonation-induced switch can trigger "ionic-lock" formation in adrenergic receptors.

Stefano Vanni, Marilisa Neri, Ivano Tavernelli, 2010, Journal of molecular biology.

Reversible Pressure‐Dependent Mechanochromism of Dion–Jacobson and Ruddlesden–Popper Layered Hybrid Perovskites

U. Rothlisberger, N. Casati, J. Maier, 2021, Advances in Materials.

Photo De‐Mixing in Dion‐Jacobson 2D Mixed Halide Perovskites

U. Rothlisberger, M. Grätzel, J. Maier, 2022 .

Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues?

M. Klein, U. Rothlisberger, V. Carnevale, 2017, The journal of physical chemistry. B.

Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals

Ursula Rothlisberger, Rebecca C. Wade, Daniel Trpevski, 2019, bioRxiv.

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

I. Tavernelli, U. Rothlisberger, M. Doemer, 2013 .

Ultrafast anisotropic x-ray scattering in the condensed phase

I. Tavernelli, U. Rothlisberger, M. Chergui, 2012 .

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine.

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory.

Ivano Tavernelli, Ursula Rothlisberger, I. Tavernelli, 2013, Journal of chemical theory and computation.

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

P. Piaggi, M. Parrinello, U. Rothlisberger, 2018, Chemistry of Materials.

Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure

S. Meloni, A. Salavati, U. Rothlisberger, 2017 .

Effect of N-Terminal Myristoylation on the Active Conformation of Gαi1-GTP.

U. Rothlisberger, Siri C. van Keulen, 2017, Biochemistry.

Terminal Myristoylation on the Active Conformation of G α i 1 − GTP

U. Rothlisberger, S. V. Keulen, 2017 .

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.

Jérôme F Gonthier, I. Tavernelli, U. Rothlisberger, 2014, The journal of physical chemistry. B.

A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3

Essa A. Alharbi, Michele Invernizzi, M. Parrinello, 2021, Science Advances.

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.

U. Rothlisberger, M. Grätzel, M. Ejtehadi, 2019, The journal of physical chemistry letters.

Electron localization dynamics in the triplet excited state of [Ru(bpy)3]2+ in aqueous solution.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2010, Chemistry.

Early steps of the intramolecular signal transduction in rhodopsin explored by molecular dynamics simulations.

Ursula Rothlisberger, Leonardo Guidoni, U. Rothlisberger, 2002, Biochemistry.

Association of Both Inhibitory and Stimulatory Gα Subunits Implies Adenylyl Cyclase 5 Deactivation.

U. Rothlisberger, Siri C. van Keulen, Daniele Narzi, 2019, Biochemistry.

Who Activates the Nucleophile in Ribozyme Catalysis? An Answer from the Splicing Mechanism of Group II Introns.

Alessandra Magistrato, Ursula Rothlisberger, Lorenzo Casalino, 2016, Journal of the American Chemical Society.

Metal clusters with impurities: NanMg (n=6−9, 18)

W. Andreoni, U. Rothlisberger, 1992 .

Charge separation and carrier dynamics in donor-acceptor heterojunction photovoltaic systems

J. Wolf, U. Rothlisberger, M. Chergui, 2017, Structural dynamics.

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory.

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2017, Journal of Physical Chemistry A.

On nonadiabatic coupling vectors in time-dependent density functional theory.

I. Tavernelli, U. Rothlisberger, B. Curchod, 2009, The Journal of chemical physics.

Mixed quantum mechanical/molecular mechanical (QM/MM) simulations of adiabatic and nonadiabatic ultrafast phenomena.

I. Tavernelli, S. Vanni, U. Rothlisberger, 2011, Chimia.

NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations.

I. Tavernelli, U. Rothlisberger, C. Gossens, 2007, The journal of physical chemistry. B.

Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory

U. Rothlisberger, I-Chun Lin, 2008 .

A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3

U. Rothlisberger, E. Liberatore, Ariadni Boziki, 2022, J. Comput. Chem..

Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells

I. Tavernelli, U. Rothlisberger, J. Teuscher, 2013 .

In Situ Mapping of the Molecular Arrangement of Amphiphilic Dye Molecules at the TiO₂ Surface of Dye-Sensitized Solar Cells.

F. Stellacci, I. Tavernelli, U. Rothlisberger, 2015, ACS applied materials & interfaces.

Thirteen‐atom clusters: Equilibrium geometries, structural transformations, and trends in Na, Mg, Al, and Si

P. Giannozzi, W. Andreoni, U. Rothlisberger, 1992 .

Molecular basis of CLC antiporter inhibition by fluoride.

Jógvan Magnus Haugaard Olsen, S. Meloni, U. Rothlisberger, 2020, Journal of the American Chemical Society.

Expanding the boundaries of ligand–target modeling by exascale calculations

U. Rothlisberger, P. Carloni, G. Rossetti, 2021, WIREs Computational Molecular Science.

Combined QM/MM and classical molecular dynamics study of [Ru(bpy)3]2+ in water.

I. Tavernelli, U. Rothlisberger, M. Moret, 2009, The journal of physical chemistry. B.

Enhanced sampling molecular dynamics identifies PrP(Sc) structures harboring a C-terminal β-core.

I. Tavernelli, U. Rothlisberger, J. Garrec, 2012, Biochemistry.

Metal3D: a general deep learning framework for accurate metal ion location prediction in proteins

U. Rothlisberger, S. Dürr, Andrea Levy, 2023, Nature communications.

Molecular dynamics simulations of structural changes during procaspase 3 activation

S. Piana, U. Rothlisberger, 2004, Proteins.

Two Misfolding Routes for the Prion Protein around pH 4.5

Ivano Tavernelli, Ursula Rothlisberger, Julian Garrec, 2013, PLoS Comput. Biol..

Unravelling the Potential for Dithienopyrrole Sensitizers in Dye-Sensitized Solar Cells

I. Tavernelli, U. Rothlisberger, J. Teuscher, 2013 .

Developing Improved Charge Sets for the Modeling of the KcsA K(+) Channel Using QM/MM Electrostatic Potentials.

U. Rothlisberger, Denis Bucher, P. Maurer, 2009, Journal of chemical theory and computation.

Some considerations on “isoarithmic” and isoelectronic clusters

W. Andreoni, U. Rothlisberger, 1992 .

Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory.

I. Tavernelli, U. Rothlisberger, B. Curchod, 2013, Chimia.

A multiple time step algorithm for trajectory surface hopping simulations.

U. Rothlisberger, Pablo Baudin, François Mouvet, 2021, The Journal of chemical physics.

An Organometallic Compound which Exhibits a DNA Topology-Dependent One-Stranded Intercalation Mode.

U. Rothlisberger, G. Palermo, P. Dyson, 2016, Angewandte Chemie.

Integrating computational methods to retrofit enzymes to synthetic pathways

Elizabeth Brunk, Ivano Tavernelli, Ursula Rothlisberger, 2012, Biotechnology and bioengineering.

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

I. Tavernelli, U. Rothlisberger, M. Chergui, 2010 .

Coordination numbers of K(+) and Na(+) Ions inside the selectivity filter of the KcsA potassium channel: insights from first principles molecular dynamics.

Ursula Rothlisberger, Paolo Carloni, Leonardo Guidoni, 2010, Biophysical journal.

Water-Assisted Reaction Mechanism of Monozinc β-Lactamases

U. Rothlisberger, P. Carloni, M. D. Peraro, 2004 .

Lessons from nature: computational design of biomimetic compounds and processes.

Elizabeth Brunk, Ursula Rothlisberger, Marta A. S. Perez, 2014, Chimia.

Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations

Ursula Rothlisberger, Paolo Carloni, S. Piana, 2004 .

Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials

Joost VandeVondele, Ursula Rothlisberger, J. VandeVondele, 2000 .

Studies of glutathione transferase P1-1 bound to a platinum(IV)-based anticancer compound reveal the molecular basis of its activation.

U. Rothlisberger, M. Parker, C. Morton, 2011, Chemistry.

Computational, structural, and kinetic evidence that Vibrio vulnificus FrsA is not a cofactor-independent pyruvate decarboxylase.

J. Gerlt, A. Fedorov, S. Almo, 2013, Biochemistry.

Development of Site-Specific Mg(2+)-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations.

L. Casalino, U. Rothlisberger, G. Palermo, 2017, Journal of chemical theory and computation.

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

U. Rothlisberger, Elizabeth Brunk, 2015, Chemical reviews.

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Ursula Rothlisberger, Martin Peter Bircher, U. Rothlisberger, 2020, Comput. Phys. Commun..

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

Jógvan Magnus Haugaard Olsen, S. Meloni, U. Rothlisberger, 2019, Journal of chemical theory and computation.

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Ivano Tavernelli, Ursula Rothlisberger, Marie-Pierre Gaigeot, 2014 .

Local control theory in trajectory-based nonadiabatic dynamics

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2011 .

On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study.

I. Tavernelli, U. Rothlisberger, M. Guglielmi, 2009, Physical chemistry chemical physics : PCCP.

Structural and Energetic Properties of Organometallic Ruthenium(II) Diamine Anticancer Compounds and Their Interaction with Nucleobases.

I. Tavernelli, U. Rothlisberger, C. Gossens, 2007, Journal of chemical theory and computation.

Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations through Force Matching.

A. Laio, U. Rothlisberger, P. Maurer, 2007, Journal of chemical theory and computation.

A comparative theoretical study of dipeptide solvation in water

Alessandro Laio, Ursula Rothlisberger, Patrick Maurer, 2006, J. Comput. Chem..

Quantum mechanical/molecular mechanical (QM/MM) car-parrinello simulations in excited states

I. Tavernelli, U. Rothlisberger, E. Tapavicza, 2005 .

Scanning Reactive Pathways with Orbital Biased Molecular Dynamics.

U. Rothlisberger, L. Guidoni, 2005, Journal of chemical theory and computation.

A variational definition of electrostatic potential derived charges

A. Laio, J. VandeVondele, F. Gervasio, 2004 .

Accelerating rare reactive events by means of a finite electronic temperature.

J. VandeVondele, U. Rothlisberger, 2002, Journal of the American Chemical Society.

Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter.

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2014, Dalton transactions.

A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations.

U. Rothlisberger, Rocco Meli, Elisa Liberatore, 2018, Journal of chemical theory and computation.

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.

A. Seitsonen, I. Tavernelli, U. Rothlisberger, 2012, Journal of chemical theory and computation.

Copper binding sites in the C‐terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study

A. Laio, J. VandeVondele, U. Rothlisberger, 2008, Proteins.

Unravelling the structural complexity and photophysical properties of adamantyl-based layered hybrid perovskites

U. Rothlisberger, A. Hagfeldt, Amita Ummadisingu, 2020, Journal of Materials Chemistry A.

Developing Improved Charge Sets for the Modeling of the KcsA K(+) Channel Using QM/MM Electrostatic Potentials.

U. Rothlisberger, Denis Bucher, P. Maurer, 2009, Journal of chemical theory and computation.

Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange Calculations.

U. Rothlisberger, M. P. Bircher, 2018, The journal of physical chemistry letters.

Author Correction: A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics

Ruipeng Li, U. Rothlisberger, A. Amassian, 2022, Nature Communications.

Solvent-induced luminescence quenching: static and time-resolved X-ray absorption spectroscopy of a copper(I) phenanthroline complex.

I. Tavernelli, U. Rothlisberger, M. Chergui, 2013, The journal of physical chemistry. A.

Low-loss contacts on textured substrates for inverted perovskite solar cells

Lixin Xiao, U. Rothlisberger, A. Amassian, 2023, Nature.

Erratum: Local control theory in trajectory-based nonadiabatic dynamics (Physical Review A - Atomic, Molecular, and Optical Physics)

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2012 .

Describing weak interactions of biomolecules with dispersion-corrected density functional theory.

U. Rothlisberger, I-Chun Lin, 2008, Physical chemistry chemical physics : PCCP.

Tautomeric mixture coordination enables efficient lead-free perovskite LEDs

Bin Zhao, U. Rothlisberger, Ning Wang, 2023, Nature.

Mitigating the Heterointerface Driven Instability in Perovskite Photovoltaics

Essa A. Alharbi, U. Rothlisberger, A. Hagfeldt, 2023, ACS Energy Letters.

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

M. Cascella, U. Rothlisberger, P. Fleurat‐Lessard, 2010 .

Water-assisted reaction mechanism of monozinc beta-lactamases.

U. Rothlisberger, P. Carloni, M. dal Peraro, 2004, Journal of the American Chemical Society.