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Items: 1 to 50 of 184

1.

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.

Alanazi AQ, Kubicki DJ, Prochowicz D, Alharbi EA, Bouduban MEF, Jahanbakhshi F, Mladenovic M, Milic JV, Giordano F, Ren D, Alyamani AY, Albrithen H, Albadri A, Alotaibi MH, Moser JE, Zakeeruddin SM, Rothlisberger U, Emsley L, Grätzel M.

J Am Chem Soc. 2019 Oct 8. doi: 10.1021/jacs.9b07381. [Epub ahead of print]

PMID:
31593456
2.

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

van Keulen SC, Narzi D, Rothlisberger U.

Biochemistry. 2019 Oct 8. doi: 10.1021/acs.biochem.9b00662. [Epub ahead of print]

PMID:
31525953
3.

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

Bolnykh V, Olsen JMH, Meloni S, Bircher MP, Ippoliti E, Carloni P, Rothlisberger U.

J Chem Theory Comput. 2019 Oct 8;15(10):5601-5613. doi: 10.1021/acs.jctc.9b00424. Epub 2019 Sep 25.

PMID:
31498615
4.

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

Hartmann N, Bhattacharyya S, Schlaepfer F, Volkov M, Schumacher Z, Lucchini M, Gallmann L, Rothlisberger U, Keller U.

Phys Chem Chem Phys. 2019 Aug 21;21(33):18380-18385. doi: 10.1039/c9cp03138c.

PMID:
31403645
5.

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.

Ashari-Astani N, Jahanbakhshi F, Mladenović M, Alanazi AQM, Ahmadabadi I, Ejtehadi MR, Dar MI, Grätzel M, Rothlisberger U.

J Phys Chem Lett. 2019 Jul 5;10(13):3543-3549. doi: 10.1021/acs.jpclett.9b01111. Epub 2019 Jun 13.

PMID:
31194558
6.

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

Olsen JMH, Bolnykh V, Meloni S, Ippoliti E, Bircher MP, Carloni P, Rothlisberger U.

J Chem Theory Comput. 2019 Jun 11;15(6):3810-3823. doi: 10.1021/acs.jctc.9b00093. Epub 2019 May 6.

PMID:
30998344
7.
8.

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

Bircher MP, López-Tarifa P, Rothlisberger U.

J Chem Theory Comput. 2019 Jan 8;15(1):557-571. doi: 10.1021/acs.jctc.8b00897. Epub 2018 Dec 26.

PMID:
30521748
9.

Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange Calculations.

Bircher MP, Rothlisberger U.

J Phys Chem Lett. 2018 Jul 19;9(14):3886-3890. doi: 10.1021/acs.jpclett.8b01620. Epub 2018 Jul 2.

PMID:
29940111
10.

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

Casalino L, Palermo G, Spinello A, Rothlisberger U, Magistrato A.

Proc Natl Acad Sci U S A. 2018 Jun 26;115(26):6584-6589. doi: 10.1073/pnas.1802963115. Epub 2018 Jun 11.

11.

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

Bircher MP, Rothlisberger U.

J Chem Theory Comput. 2018 Jun 12;14(6):3184-3195. doi: 10.1021/acs.jctc.8b00069. Epub 2018 May 4.

PMID:
29660274
12.

The Structure of the Protonated Serine Octamer.

Scutelnic V, Perez MAS, Marianski M, Warnke S, Gregor A, Rothlisberger U, Bowers MT, Baldauf C, von Helden G, Rizzo TR, Seo J.

J Am Chem Soc. 2018 Jun 20;140(24):7554-7560. doi: 10.1021/jacs.8b02118. Epub 2018 Apr 16.

PMID:
29637771
13.

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

Liberatore E, Meli R, Rothlisberger U.

J Chem Theory Comput. 2018 Jun 12;14(6):2834-2842. doi: 10.1021/acs.jctc.7b01189. Epub 2018 May 4.

PMID:
29624388
14.

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

Kiani F, Astani NA, Rahighi R, Tayyebi A, Tayebi M, Khezri J, Hashemi E, Rothlisberger U, Simchi A.

J Colloid Interface Sci. 2018 Jul 1;521:119-131. doi: 10.1016/j.jcis.2018.03.013. Epub 2018 Mar 7.

PMID:
29558691
15.

Nonadiabatic effects in electronic and nuclear dynamics.

Bircher MP, Liberatore E, Browning NJ, Brickel S, Hofmann C, Patoz A, Unke OT, Zimmermann T, Chergui M, Hamm P, Keller U, Meuwly M, Woerner HJ, Vaníček J, Rothlisberger U.

Struct Dyn. 2018 Jan 9;4(6):061510. doi: 10.1063/1.4996816. eCollection 2017 Nov. Review.

16.

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

Antipov SV, Bhattacharyya S, El Hage K, Xu ZH, Meuwly M, Rothlisberger U, Vaníček J.

Struct Dyn. 2018 Jan 8;4(6):061509. doi: 10.1063/1.4996559. eCollection 2017 Nov. Review.

17.

Erratum: Publisher's Note: "Implications of short time scale dynamics on long time processes" (Struct. Dyn. 4, 061507 (2017)].

El Hage K, Brickel S, Hermelin S, Gaulier G, Schmidt C, Bonacina L, van Keulen SC, Bhattacharyya S, Chergui M, Hamm P, Rothlisberger U, Wolf JP, Meuwly M.

Struct Dyn. 2018 Jan 12;5(1):019901. doi: 10.1063/1.5020803. eCollection 2018 Jan.

18.

Genetic Algorithm Based Design and Experimental Characterization of a Highly Thermostable Metalloprotein.

Bozkurt E, Perez MAS, Hovius R, Browning NJ, Rothlisberger U.

J Am Chem Soc. 2018 Apr 4;140(13):4517-4521. doi: 10.1021/jacs.7b10660. Epub 2018 Mar 26.

PMID:
29336153
19.

Charge migration and charge transfer in molecular systems.

Wörner HJ, Arrell CA, Banerji N, Cannizzo A, Chergui M, Das AK, Hamm P, Keller U, Kraus PM, Liberatore E, Lopez-Tarifa P, Lucchini M, Meuwly M, Milne C, Moser JE, Rothlisberger U, Smolentsev G, Teuscher J, van Bokhoven JA, Wenger O.

Struct Dyn. 2017 Dec 27;4(6):061508. doi: 10.1063/1.4996505. eCollection 2017 Nov. Review.

20.

Implications of short time scale dynamics on long time processes.

El Hage K, Brickel S, Hermelin S, Gaulier G, Schmidt C, Bonacina L, van Keulen SC, Bhattacharyya S, Chergui M, Hamm P, Rothlisberger U, Wolf JP, Meuwly M.

Struct Dyn. 2017 Dec 22;4(6):061507. doi: 10.1063/1.4996448. eCollection 2017 Nov. Review. Erratum in: Struct Dyn. 2018 Jan 12;5(1):019901.

21.

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

Teuscher J, Brauer JC, Stepanov A, Solano A, Boziki A, Chergui M, Wolf JP, Rothlisberger U, Banerji N, Moser JE.

Struct Dyn. 2017 Dec 19;4(6):061503. doi: 10.1063/1.4996409. eCollection 2017 Nov. Review.

22.

Photoemission and photoionization time delays and rates.

Gallmann L, Jordan I, Wörner HJ, Castiglioni L, Hengsberger M, Osterwalder J, Arrell CA, Chergui M, Liberatore E, Rothlisberger U, Keller U.

Struct Dyn. 2017 Dec 15;4(6):061502. doi: 10.1063/1.4997175. eCollection 2017 Nov. Review.

23.

Predictive Determination of Band Gaps of Inorganic Halide Perovskites.

Wiktor J, Rothlisberger U, Pasquarello A.

J Phys Chem Lett. 2017 Nov 16;8(22):5507-5512. doi: 10.1021/acs.jpclett.7b02648. Epub 2017 Oct 31.

PMID:
29077408
24.

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

Bozkurt E, Soares TA, Rothlisberger U.

J Chem Theory Comput. 2017 Dec 12;13(12):6382-6390. doi: 10.1021/acs.jctc.7b00819. Epub 2017 Nov 10.

PMID:
29073762
25.

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

van Keulen SC, Rothlisberger U.

PLoS Comput Biol. 2017 Sep 11;13(9):e1005673. doi: 10.1371/journal.pcbi.1005673. eCollection 2017 Sep.

26.

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

van Keulen SC, Solano A, Rothlisberger U.

J Chem Theory Comput. 2017 Sep 12;13(9):4524-4534. doi: 10.1021/acs.jctc.7b00229. Epub 2017 Aug 15.

PMID:
28731695
27.

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

Micciarelli M, Curchod BFE, Bonella S, Altucci C, Valadan M, Rothlisberger U, Tavernelli I.

J Phys Chem A. 2017 May 25;121(20):3909-3917. doi: 10.1021/acs.jpca.6b12799. Epub 2017 May 16.

PMID:
28467074
28.

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

Adhireksan Z, Palermo G, Riedel T, Ma Z, Muhammad R, Rothlisberger U, Dyson PJ, Davey CA.

Nat Commun. 2017 Mar 30;8:14860. doi: 10.1038/ncomms14860.

29.

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

Syzgantseva OA, Saliba M, Grätzel M, Rothlisberger U.

J Phys Chem Lett. 2017 Mar 16;8(6):1191-1196. doi: 10.1021/acs.jpclett.6b03014. Epub 2017 Feb 28.

PMID:
28229595
30.

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

Casalino L, Palermo G, Abdurakhmonova N, Rothlisberger U, Magistrato A.

J Chem Theory Comput. 2017 Jan 10;13(1):340-352. doi: 10.1021/acs.jctc.6b00905. Epub 2016 Dec 21.

PMID:
28001405
31.

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

van Keulen SC, Rothlisberger U.

Biochemistry. 2017 Jan 10;56(1):271-280. doi: 10.1021/acs.biochem.6b00388. Epub 2016 Dec 29.

PMID:
27936598
32.

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

Dar MI, Jacopin G, Meloni S, Mattoni A, Arora N, Boziki A, Zakeeruddin SM, Rothlisberger U, Grätzel M.

Sci Adv. 2016 Oct 28;2(10):e1601156. eCollection 2016 Oct.

33.

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

van Keulen SC, Gianti E, Carnevale V, Klein ML, Rothlisberger U, Delemotte L.

J Phys Chem B. 2017 Apr 20;121(15):3340-3351. doi: 10.1021/acs.jpcb.6b08339. Epub 2016 Nov 18.

34.

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

Brunk E, Perez MA, Athri P, Rothlisberger U.

Chemphyschem. 2016 Dec 5;17(23):3831-3835. doi: 10.1002/cphc.201601034. Epub 2016 Oct 21.

PMID:
27706880
35.

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

Tress W, Beyer B, Ashari Astani N, Gao F, Meloni S, Rothlisberger U.

J Phys Chem Lett. 2016 Oct 6;7(19):3936-3944. Epub 2016 Sep 22.

PMID:
27673686
36.

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

Casalino L, Palermo G, Rothlisberger U, Magistrato A.

J Am Chem Soc. 2016 Aug 24;138(33):10374-7. doi: 10.1021/jacs.6b01363. Epub 2016 Jun 23.

37.

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

Ma Z, Palermo G, Adhireksan Z, Murray BS, von Erlach T, Dyson PJ, Rothlisberger U, Davey CA.

Angew Chem Int Ed Engl. 2016 Jun 20;55(26):7441-4. doi: 10.1002/anie.201602145. Epub 2016 May 17.

PMID:
27184539
38.

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

Ludwig A, Liberatore E, Herrmann J, Kasmi L, López-Tarifa P, Gallmann L, Rothlisberger U, Keller U, Lucchini M.

J Phys Chem Lett. 2016 May 19;7(10):1901-6. doi: 10.1021/acs.jpclett.6b00646. Epub 2016 May 10.

PMID:
27139223
39.

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

Meloni S, Moehl T, Tress W, Franckevičius M, Saliba M, Lee YH, Gao P, Nazeeruddin MK, Zakeeruddin SM, Rothlisberger U, Graetzel M.

Nat Commun. 2016 Feb 8;7:10334. doi: 10.1038/ncomms10334.

40.

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

Palermo G, Magistrato A, Riedel T, von Erlach T, Davey CA, Dyson PJ, Rothlisberger U.

ChemMedChem. 2016 Jun 20;11(12):1199-210. doi: 10.1002/cmdc.201500478. Epub 2015 Dec 4. Review.

41.

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

Campomanes P, Rothlisberger U, Alfonso-Prieto M, Rovira C.

J Am Chem Soc. 2015 Sep 2;137(34):11170-8. doi: 10.1021/jacs.5b06796. Epub 2015 Aug 24.

PMID:
26274391
42.

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

Aseev O, Perez MA, Rothlisberger U, Rizzo TR.

J Phys Chem Lett. 2015 Jul 2;6(13):2524-9. doi: 10.1021/acs.jpclett.5b01088. Epub 2015 Jun 17.

PMID:
26266729
43.

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

Palermo G, Bauer I, Campomanes P, Cavalli A, Armirotti A, Girotto S, Rothlisberger U, De Vivo M.

PLoS Comput Biol. 2015 Jun 25;11(6):e1004231. doi: 10.1371/journal.pcbi.1004231. eCollection 2015 Jun.

44.

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

Masson A, Kamrath MZ, Perez MA, Glover MS, Rothlisberger U, Clemmer DE, Rizzo TR.

J Am Soc Mass Spectrom. 2015 Sep;26(9):1444-54. doi: 10.1007/s13361-015-1172-4. Epub 2015 Jun 20.

PMID:
26091889
45.

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

Capano G, Rothlisberger U, Tavernelli I, Penfold TJ.

J Phys Chem A. 2015 Jul 9;119(27):7026-37. doi: 10.1021/acs.jpca.5b03842. Epub 2015 Jun 24.

PMID:
26066845
46.

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

Curchod BF, Penfold TJ, Rothlisberger U, Tavernelli I.

Chemphyschem. 2015 Jul 20;16(10):2127-33. doi: 10.1002/cphc.201500190. Epub 2015 Jun 3.

PMID:
26036986
47.

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

Voïtchovsky K, Ashari-Astani N, Tavernelli I, Tétreault N, Rothlisberger U, Stellacci F, Grätzel M, Harms HA.

ACS Appl Mater Interfaces. 2015 May 27;7(20):10834-42. doi: 10.1021/acsami.5b01638. Epub 2015 May 15.

PMID:
25936429
48.

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

Brunk E, Rothlisberger U.

Chem Rev. 2015 Jun 24;115(12):6217-63. doi: 10.1021/cr500628b. Epub 2015 Apr 16. Review. No abstract available.

PMID:
25880693
49.

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

Bozkurt E, Ashari N, Browning N, Brunk E, Campomanesa P, Perez MA, Rothlisberger U.

Chimia (Aarau). 2014 Sep;68(9):642-7. doi: 10.2533/chimia.2014.642.

PMID:
25437785
50.

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

Capano G, Chergui M, Rothlisberger U, Tavernelli I, Penfold TJ.

J Phys Chem A. 2014 Oct 23;118(42):9861-9. doi: 10.1021/jp509728m. Epub 2014 Oct 14.

PMID:
25275666

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