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Glycosylated cell-penetrating peptides and their conjugates to a proapoptotic peptide: preparation by click chemistry and cell viability studies.

Journal of chemical biology

Dutot L, Lécorché P, Burlina F, Marquant R, Point V, Sagan S, Chassaing G, Mallet JM, Lavielle S.
PMID: 19899012
J Chem Biol. 2009 Nov 10;3(2):51-65. doi: 10.1007/s12154-009-0031-9.

UNLABELLED: Cell-penetrating peptides (CPPs), which are usually short basic peptides, are able to cross cell membranes and convey bioactive cargoes inside cells. CPPs have been widely used to deliver inside cells peptides, proteins, and oligonucleotides; however, their entry mechanisms...

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Dutot L, Lécorché P, Burlina F, et al. Glycosylated cell-penetrating peptides and their conjugates to a proapoptotic peptide: preparation by click chemistry and cell viability studies. J Chem Biol. 2009;3(2):51-65doi: 10.1007/s12154-009-0031-9.
Dutot, L., Lécorché, P., Burlina, F., Marquant, R., Point, V., Sagan, S., Chassaing, G., Mallet, J. M., & Lavielle, S. (2009). Glycosylated cell-penetrating peptides and their conjugates to a proapoptotic peptide: preparation by click chemistry and cell viability studies. Journal of chemical biology, 3(2), 51-65. https://doi.org/10.1007/s12154-009-0031-9
Dutot, Laurence, et al. "Glycosylated cell-penetrating peptides and their conjugates to a proapoptotic peptide: preparation by click chemistry and cell viability studies." Journal of chemical biology vol. 3,2 (2009): 51-65. doi: https://doi.org/10.1007/s12154-009-0031-9
Dutot L, Lécorché P, Burlina F, Marquant R, Point V, Sagan S, Chassaing G, Mallet JM, Lavielle S. Glycosylated cell-penetrating peptides and their conjugates to a proapoptotic peptide: preparation by click chemistry and cell viability studies. J Chem Biol. 2009 Nov 10;3(2):51-65. doi: 10.1007/s12154-009-0031-9. PMID: 19899012; PMCID: PMC2852514.
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Limitations of Muscle Ultrasound Shear Wave Elastography for Clinical Routine-Positioning and Muscle Selection.

Sensors (Basel, Switzerland)

Romano A, Staber D, Grimm A, Kronlage C, Marquetand J.
PMID: 34960581
Sensors (Basel). 2021 Dec 20;21(24). doi: 10.3390/s21248490.

Shear wave elastography (SWE) is a clinical ultrasound imaging modality that enables non-invasive estimation of tissue elasticity. However, various methodological factors-such as vendor-specific implementations of SWE, mechanical anisotropy of tissue, varying anatomical position of muscle and changes in elasticity...

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Romano A, Staber D, Grimm A, et al. Limitations of Muscle Ultrasound Shear Wave Elastography for Clinical Routine-Positioning and Muscle Selection. Sensors (Basel). 2021;21(24)doi: 10.3390/s21248490.
Romano, A., Staber, D., Grimm, A., Kronlage, C., & Marquetand, J. (2021). Limitations of Muscle Ultrasound Shear Wave Elastography for Clinical Routine-Positioning and Muscle Selection. Sensors (Basel, Switzerland), 21(24), . https://doi.org/10.3390/s21248490
Romano, Alyssa, et al. "Limitations of Muscle Ultrasound Shear Wave Elastography for Clinical Routine-Positioning and Muscle Selection." Sensors (Basel, Switzerland) vol. 21,24 (2021). doi: https://doi.org/10.3390/s21248490
Romano A, Staber D, Grimm A, Kronlage C, Marquetand J. Limitations of Muscle Ultrasound Shear Wave Elastography for Clinical Routine-Positioning and Muscle Selection. Sensors (Basel). 2021 Dec 20;21(24). doi: 10.3390/s21248490. PMID: 34960581.
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Correction to "SHARC - Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings" [J. Chem. Theory Comput.2011, 7, 1253-1258].

Journal of chemical theory and computation

Richter M, Marquetand P, González-Vázquez J, Sola I, González L.
PMID: 26592895
J Chem Theory Comput. 2012 Jan 10;8(1):374. doi: 10.1021/ct2005819. Epub 2011 Dec 13.

No abstract available.

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Richter M, Marquetand P, González-Vázquez J, et al. Correction to "SHARC - Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings" [J. Chem. Theory Comput.2011, 7, 1253-1258]. J Chem Theory Comput. 2011;8(1):374doi: 10.1021/ct2005819.
Richter, M., Marquetand, P., González-Vázquez, J., Sola, I., & González, L. (2012). Correction to "SHARC - Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings" [J. Chem. Theory Comput.2011, 7, 1253-1258]. Journal of chemical theory and computation, 8(1), 374. https://doi.org/10.1021/ct2005819
Richter, Martin, et al. "Correction to "SHARC - Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings" [J. Chem. Theory Comput.2011, 7, 1253-1258]." Journal of chemical theory and computation vol. 8,1 (2012): 374. doi: https://doi.org/10.1021/ct2005819
Richter M, Marquetand P, González-Vázquez J, Sola I, González L. Correction to "SHARC - Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings" [J. Chem. Theory Comput.2011, 7, 1253-1258]. J Chem Theory Comput. 2012 Jan 10;8(1):374. doi: 10.1021/ct2005819. Epub 2011 Dec 13. PMID: 26592895.
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Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses.

Physical review letters

Sándor P, Tagliamonti V, Zhao A, Rozgonyi T, Ruckenbauer M, Marquetand P, Weinacht T.
PMID: 26918985
Phys Rev Lett. 2016 Feb 12;116(6):063002. doi: 10.1103/PhysRevLett.116.063002. Epub 2016 Feb 09.

We study strong-field molecular ionization as a function of pulse duration. Experimental measurements of the photoelectron yield for a number of molecules reveal competition between different ionization continua (cationic states) which depends strongly on pulse duration. Surprisingly, in the...

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Sándor P, Tagliamonti V, Zhao A, et al. Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses. Phys Rev Lett. 2016;116(6):063002doi: 10.1103/PhysRevLett.116.063002.
Sándor, P., Tagliamonti, V., Zhao, A., Rozgonyi, T., Ruckenbauer, M., Marquetand, P., & Weinacht, T. (2016). Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses. Physical review letters, 116(6), 063002. https://doi.org/10.1103/PhysRevLett.116.063002
Sándor, Péter, et al. "Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses." Physical review letters vol. 116,6 (2016): 063002. doi: https://doi.org/10.1103/PhysRevLett.116.063002
Sándor P, Tagliamonti V, Zhao A, Rozgonyi T, Ruckenbauer M, Marquetand P, Weinacht T. Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses. Phys Rev Lett. 2016 Feb 12;116(6):063002. doi: 10.1103/PhysRevLett.116.063002. Epub 2016 Feb 09. PMID: 26918985.
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Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry.

Physical chemistry chemical physics : PCCP

Yu H, Sanchez-Rodriguez JA, Pollum M, Crespo-Hernández CE, Mai S, Marquetand P, González L, Ullrich S.
PMID: 27189184
Phys Chem Chem Phys. 2016 Jul 27;18(30):20168-76. doi: 10.1039/c6cp01790h.

The photodynamic properties of molecules determine their ability to survive in harsh radiation environments. As such, the photostability of heterocyclic aromatic compounds to electromagnetic radiation is expected to have been one of the selection pressures influencing the prebiotic chemistry...

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Yu H, Sanchez-Rodriguez JA, Pollum M, et al. Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry. Phys Chem Chem Phys. 2016;18(30):20168-76doi: 10.1039/c6cp01790h.
Yu, H., Sanchez-Rodriguez, J. A., Pollum, M., Crespo-Hernández, C. E., Mai, S., Marquetand, P., González, L., & Ullrich, S. (2016). Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry. Physical chemistry chemical physics : PCCP, 18(30), 20168-76. https://doi.org/10.1039/c6cp01790h
Yu, Hui, et al. "Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry." Physical chemistry chemical physics : PCCP vol. 18,30 (2016): 20168-76. doi: https://doi.org/10.1039/c6cp01790h
Yu H, Sanchez-Rodriguez JA, Pollum M, Crespo-Hernández CE, Mai S, Marquetand P, González L, Ullrich S. Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry. Phys Chem Chem Phys. 2016 Jul 27;18(30):20168-76. doi: 10.1039/c6cp01790h. PMID: 27189184.
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Correction: Evaluating the impact of fast-fMRI on dynamic functional connectivity in an event-based paradigm.

PloS one

Sahib AK, Erb M, Marquetand J, Martin P, Elshahabi A, Klamer S, Vulliemoz S, Scheffler K, Ethofer T, Focke NK.
PMID: 29641591
PLoS One. 2018 Apr 11;13(4):e0195916. doi: 10.1371/journal.pone.0195916. eCollection 2018.

[This corrects the article DOI: 10.1371/journal.pone.0190480.].

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Sahib AK, Erb M, Marquetand J, et al. Correction: Evaluating the impact of fast-fMRI on dynamic functional connectivity in an event-based paradigm. PLoS One. 2018;13(4):e0195916doi: 10.1371/journal.pone.0195916.
Sahib, A. K., Erb, M., Marquetand, J., Martin, P., Elshahabi, A., Klamer, S., Vulliemoz, S., Scheffler, K., Ethofer, T., & Focke, N. K. (2018). Correction: Evaluating the impact of fast-fMRI on dynamic functional connectivity in an event-based paradigm. PloS one, 13(4), e0195916. https://doi.org/10.1371/journal.pone.0195916
Sahib, Ashish Kaul, et al. "Correction: Evaluating the impact of fast-fMRI on dynamic functional connectivity in an event-based paradigm." PloS one vol. 13,4 (2018): e0195916. doi: https://doi.org/10.1371/journal.pone.0195916
Sahib AK, Erb M, Marquetand J, Martin P, Elshahabi A, Klamer S, Vulliemoz S, Scheffler K, Ethofer T, Focke NK. Correction: Evaluating the impact of fast-fMRI on dynamic functional connectivity in an event-based paradigm. PLoS One. 2018 Apr 11;13(4):e0195916. doi: 10.1371/journal.pone.0195916. eCollection 2018. PMID: 29641591; PMCID: PMC5895065.
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Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra.

Scientific reports

Ruckenbauer M, Mai S, Marquetand P, González L.
PMID: 27762396
Sci Rep. 2016 Oct 20;6:35522. doi: 10.1038/srep35522.

Time-resolved photoelectron spectroscopy is commonly employed with the intention to monitor electronic excited-state dynamics occurring in a neutral molecule. With the help of theory, we show that when excited-state processes occur on similar time scales the different relaxation pathways...

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Ruckenbauer M, Mai S, Marquetand P, et al. Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra. Sci Rep. 2016;6:35522doi: 10.1038/srep35522.
Ruckenbauer, M., Mai, S., Marquetand, P., & González, L. (2016). Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra. Scientific reports, 635522. https://doi.org/10.1038/srep35522
Ruckenbauer, Matthias, et al. "Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra." Scientific reports vol. 6 (2016): 35522. doi: https://doi.org/10.1038/srep35522
Ruckenbauer M, Mai S, Marquetand P, González L. Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra. Sci Rep. 2016 Oct 20;6:35522. doi: 10.1038/srep35522. PMID: 27762396; PMCID: PMC5071879.
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wACSF-Weighted atom-centered symmetry functions as descriptors in machine learning potentials.

The Journal of chemical physics

Gastegger M, Schwiedrzik L, Bittermann M, Berzsenyi F, Marquetand P.
PMID: 29960372
J Chem Phys. 2018 Jun 28;148(24):241709. doi: 10.1063/1.5019667.

We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies or potential energies via machine learning. The wACSFs are based on conventional atom-centered symmetry...

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Gastegger M, Schwiedrzik L, Bittermann M, et al. wACSF-Weighted atom-centered symmetry functions as descriptors in machine learning potentials. J Chem Phys. 2018;148(24):241709doi: 10.1063/1.5019667.
Gastegger, M., Schwiedrzik, L., Bittermann, M., Berzsenyi, F., & Marquetand, P. (2018). wACSF-Weighted atom-centered symmetry functions as descriptors in machine learning potentials. The Journal of chemical physics, 148(24), 241709. https://doi.org/10.1063/1.5019667
Gastegger, M, et al. "wACSF-Weighted atom-centered symmetry functions as descriptors in machine learning potentials." The Journal of chemical physics vol. 148,24 (2018): 241709. doi: https://doi.org/10.1063/1.5019667
Gastegger M, Schwiedrzik L, Bittermann M, Berzsenyi F, Marquetand P. wACSF-Weighted atom-centered symmetry functions as descriptors in machine learning potentials. J Chem Phys. 2018 Jun 28;148(24):241709. doi: 10.1063/1.5019667. PMID: 29960372.
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OpenMolcas: From Source Code to Insight.

Journal of chemical theory and computation

Fdez Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, Dreuw A, Freitag L, Frutos LM, Gagliardi L, Gendron F, Giussani A, González L, Grell G, Guo M, Hoyer CE, Johansson M, Keller S, Knecht S, Kovačević G, Källman E, Li Manni G, Lundberg M, Ma Y, Mai S, Malhado JP, Malmqvist PÅ, Marquetand P, Mewes SA, Norell J, Olivucci M, Oppel M, Phung QM, Pierloot K, Plasser F, Reiher M, Sand AM, Schapiro I, Sharma P, Stein CJ, Sørensen LK, Truhlar DG, Ugandi M, Ungur L, Valentini A, Vancoillie S, Veryazov V, Weser O, Wesołowski TA, Widmark PO, Wouters S, Zech A, Zobel JP, Lindh R.
PMID: 31509407
J Chem Theory Comput. 2019 Nov 12;15(11):5925-5964. doi: 10.1021/acs.jctc.9b00532. Epub 2019 Oct 01.

In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source...

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Fdez Galván I, Vacher M, Alavi A, et al. OpenMolcas: From Source Code to Insight. J Chem Theory Comput. 2019;15(11):5925-5964doi: 10.1021/acs.jctc.9b00532.
Fdez Galván, I., Vacher, M., Alavi, A., Angeli, C., Aquilante, F., Autschbach, J., Bao, J. J., Bokarev, S. I., Bogdanov, N. A., Carlson, R. K., Chibotaru, L. F., Creutzberg, J., Dattani, N., Delcey, M. G., Dong, S. S., Dreuw, A., Freitag, L., Frutos, L. M., Gagliardi, L., Gendron, F., Giussani, A., González, L., Grell, G., Guo, M., Hoyer, C. E., Johansson, M., Keller, S., Knecht, S., Kovačević, G., Källman, E., Li Manni, G., Lundberg, M., Ma, Y., Mai, S., Malhado, J. P., Malmqvist, P. �. �., Marquetand, P., Mewes, S. A., Norell, J., Olivucci, M., Oppel, M., Phung, Q. M., Pierloot, K., Plasser, F., Reiher, M., Sand, A. M., Schapiro, I., Sharma, P., Stein, C. J., Sørensen, L. K., Truhlar, D. G., Ugandi, M., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Weser, O., Wesołowski, T. A., Widmark, P. O., Wouters, S., Zech, A., Zobel, J. P., & Lindh, R. (2019). OpenMolcas: From Source Code to Insight. Journal of chemical theory and computation, 15(11), 5925-5964. https://doi.org/10.1021/acs.jctc.9b00532
Fdez Galván, Ignacio, et al. "OpenMolcas: From Source Code to Insight." Journal of chemical theory and computation vol. 15,11 (2019): 5925-5964. doi: https://doi.org/10.1021/acs.jctc.9b00532
Fdez Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, Dreuw A, Freitag L, Frutos LM, Gagliardi L, Gendron F, Giussani A, González L, Grell G, Guo M, Hoyer CE, Johansson M, Keller S, Knecht S, Kovačević G, Källman E, Li Manni G, Lundberg M, Ma Y, Mai S, Malhado JP, Malmqvist PÅ, Marquetand P, Mewes SA, Norell J, Olivucci M, Oppel M, Phung QM, Pierloot K, Plasser F, Reiher M, Sand AM, Schapiro I, Sharma P, Stein CJ, Sørensen LK, Truhlar DG, Ugandi M, Ungur L, Valentini A, Vancoillie S, Veryazov V, Weser O, Wesołowski TA, Widmark PO, Wouters S, Zech A, Zobel JP, Lindh R. OpenMolcas: From Source Code to Insight. J Chem Theory Comput. 2019 Nov 12;15(11):5925-5964. doi: 10.1021/acs.jctc.9b00532. Epub 2019 Oct 01. PMID: 31509407.
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The Use of Extracorporeal Life Support in a Patient Suffering from Venlafaxine Intoxication. A Case Report.

Journal of critical care medicine (Universitatea de Medicina si Farmacie din Targu-Mures)

Marquetand C, Langer HF, Klein JP, Graf T.
PMID: 32426519
J Crit Care Med (Targu Mures). 2020 May 06;6(2):120-123. doi: 10.2478/jccm-2020-0014. eCollection 2020 Apr.

Very few reports exist on serious cardiac complications associated with intake of serotonin-noradrenaline reuptake inhibitors. This paper describes and discusses the case of a patient who ingested a dose of 17.5 g venlafaxine. She developed a full serotonergic syndrome...

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Marquetand C, Langer HF, Klein JP, et al. The Use of Extracorporeal Life Support in a Patient Suffering from Venlafaxine Intoxication. A Case Report. J Crit Care Med (Targu Mures). 2020;6(2):120-123doi: 10.2478/jccm-2020-0014.
Marquetand, C., Langer, H. F., Klein, J. P., & Graf, T. (2020). The Use of Extracorporeal Life Support in a Patient Suffering from Venlafaxine Intoxication. A Case Report. Journal of critical care medicine (Universitatea de Medicina si Farmacie din Targu-Mures), 6(2), 120-123. https://doi.org/10.2478/jccm-2020-0014
Marquetand, Christoph, et al. "The Use of Extracorporeal Life Support in a Patient Suffering from Venlafaxine Intoxication. A Case Report." Journal of critical care medicine (Universitatea de Medicina si Farmacie din Targu-Mures) vol. 6,2 (2020): 120-123. doi: https://doi.org/10.2478/jccm-2020-0014
Marquetand C, Langer HF, Klein JP, Graf T. The Use of Extracorporeal Life Support in a Patient Suffering from Venlafaxine Intoxication. A Case Report. J Crit Care Med (Targu Mures). 2020 May 06;6(2):120-123. doi: 10.2478/jccm-2020-0014. eCollection 2020 Apr. PMID: 32426519; PMCID: PMC7216027.
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Excited-state dynamics of CH.

The Journal of chemical physics

Liu Y, Rozgonyi T, Marquetand P, Weinacht T.
PMID: 33187419
J Chem Phys. 2020 Nov 14;153(18):184304. doi: 10.1063/5.0026177.

We perform time-resolved ionization spectroscopy measurements of the excited state dynamics of CH

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Liu Y, Rozgonyi T, Marquetand P, et al. Excited-state dynamics of CH. J Chem Phys. 2020;153(18):184304doi: 10.1063/5.0026177.
Liu, Y., Rozgonyi, T., Marquetand, P., & Weinacht, T. (2020). Excited-state dynamics of CH. The Journal of chemical physics, 153(18), 184304. https://doi.org/10.1063/5.0026177
Liu, Yusong, et al. "Excited-state dynamics of CH." The Journal of chemical physics vol. 153,18 (2020): 184304. doi: https://doi.org/10.1063/5.0026177
Liu Y, Rozgonyi T, Marquetand P, Weinacht T. Excited-state dynamics of CH. J Chem Phys. 2020 Nov 14;153(18):184304. doi: 10.1063/5.0026177. PMID: 33187419.
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Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics.

The journal of physical chemistry letters

Westermayr J, Gastegger M, Marquetand P.
PMID: 32311258
J Phys Chem Lett. 2020 May 21;11(10):3828-3834. doi: 10.1021/acs.jpclett.0c00527. Epub 2020 May 01.

In recent years, deep learning has become a part of our everyday life and is revolutionizing quantum chemistry as well. In this work, we show how deep learning can be used to advance the research field of photochemistry by...

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Westermayr J, Gastegger M, Marquetand P. Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics. J Phys Chem Lett. 2020;11(10):3828-3834doi: 10.1021/acs.jpclett.0c00527.
Westermayr, J., Gastegger, M., & Marquetand, P. (2020). Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics. The journal of physical chemistry letters, 11(10), 3828-3834. https://doi.org/10.1021/acs.jpclett.0c00527
Westermayr, Julia, et al. "Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics." The journal of physical chemistry letters vol. 11,10 (2020): 3828-3834. doi: https://doi.org/10.1021/acs.jpclett.0c00527
Westermayr J, Gastegger M, Marquetand P. Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics. J Phys Chem Lett. 2020 May 21;11(10):3828-3834. doi: 10.1021/acs.jpclett.0c00527. Epub 2020 May 01. PMID: 32311258; PMCID: PMC7246974.
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