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Potent stimulation of blood flow in fingers of volunteers after local short-term treatment with low-frequency magnetic fields from a novel device.

Evidence-based complementary and alternative medicine : eCAM

Funk RH, Knels L, Augstein A, Marquetant R, Dertinger HF.
PMID: 24963323
Evid Based Complement Alternat Med. 2014;2014:543564. doi: 10.1155/2014/543564. Epub 2014 May 21.

A novel hand-held low-frequency magnetic stimulator (MagCell-SR) was tested for its ability to stimulate microcirculation in fingers of healthy volunteers. Blood flow during and after 5 minutes exposure was quantified using Laser Doppler Perfusion Imaging Technique. The device was...

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Funk RH, Knels L, Augstein A, et al. Potent stimulation of blood flow in fingers of volunteers after local short-term treatment with low-frequency magnetic fields from a novel device. Evid Based Complement Alternat Med. 2014;2014:543564doi: 10.1155/2014/543564.
Funk, R. H., Knels, L., Augstein, A., Marquetant, R., & Dertinger, H. F. (2014). Potent stimulation of blood flow in fingers of volunteers after local short-term treatment with low-frequency magnetic fields from a novel device. Evidence-based complementary and alternative medicine : eCAM, 2014543564. https://doi.org/10.1155/2014/543564
Funk, Richard H W, et al. "Potent stimulation of blood flow in fingers of volunteers after local short-term treatment with low-frequency magnetic fields from a novel device." Evidence-based complementary and alternative medicine : eCAM vol. 2014 (2014): 543564. doi: https://doi.org/10.1155/2014/543564
Funk RH, Knels L, Augstein A, Marquetant R, Dertinger HF. Potent stimulation of blood flow in fingers of volunteers after local short-term treatment with low-frequency magnetic fields from a novel device. Evid Based Complement Alternat Med. 2014;2014:543564. doi: 10.1155/2014/543564. Epub 2014 May 21. PMID: 24963323; PMCID: PMC4055403.
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SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings.

Journal of chemical theory and computation

Richter M, Marquetand P, González-Vázquez J, Sola I, González L.
PMID: 26610121
J Chem Theory Comput. 2011 May 10;7(5):1253-8. doi: 10.1021/ct1007394. Epub 2011 Mar 29.

We present a semiclassical surface-hopping method which is able to treat arbitrary couplings in molecular systems including all degrees of freedom. A reformulation of the standard surface-hopping scheme in terms of a unitary transformation matrix allows for the description...

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Richter M, Marquetand P, González-Vázquez J, et al. SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings. J Chem Theory Comput. 2011;7(5):1253-8doi: 10.1021/ct1007394.
Richter, M., Marquetand, P., González-Vázquez, J., Sola, I., & González, L. (2011). SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings. Journal of chemical theory and computation, 7(5), 1253-8. https://doi.org/10.1021/ct1007394
Richter, Martin, et al. "SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings." Journal of chemical theory and computation vol. 7,5 (2011): 1253-8. doi: https://doi.org/10.1021/ct1007394
Richter M, Marquetand P, González-Vázquez J, Sola I, González L. SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings. J Chem Theory Comput. 2011 May 10;7(5):1253-8. doi: 10.1021/ct1007394. Epub 2011 Mar 29. PMID: 26610121.
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Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine.

The journal of physical chemistry letters

Richter M, Marquetand P, González-Vázquez J, Sola I, González L.
PMID: 26296011
J Phys Chem Lett. 2012 Nov 01;3(21):3090-5. doi: 10.1021/jz301312h. Epub 2012 Oct 11.

Ab initio molecular dynamics including nonadiabatic and spin-orbit couplings on equal footing is used to unravel the deactivation of cytosine after UV light absorption. Intersystem crossing (ISC) is found to compete directly with internal conversion in tens of femtoseconds,...

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Richter M, Marquetand P, González-Vázquez J, et al. Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine. J Phys Chem Lett. 2012;3(21):3090-5doi: 10.1021/jz301312h.
Richter, M., Marquetand, P., González-Vázquez, J., Sola, I., & González, L. (2012). Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine. The journal of physical chemistry letters, 3(21), 3090-5. https://doi.org/10.1021/jz301312h
Richter, Martin, et al. "Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine." The journal of physical chemistry letters vol. 3,21 (2012): 3090-5. doi: https://doi.org/10.1021/jz301312h
Richter M, Marquetand P, González-Vázquez J, Sola I, González L. Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine. J Phys Chem Lett. 2012 Nov 01;3(21):3090-5. doi: 10.1021/jz301312h. Epub 2012 Oct 11. PMID: 26296011.
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Efficient and Flexible Computation of Many-Electron Wave Function Overlaps.

Journal of chemical theory and computation

Plasser F, Ruckenbauer M, Mai S, Oppel M, Marquetand P, González L.
PMID: 26854874
J Chem Theory Comput. 2016 Mar 08;12(3):1207-19. doi: 10.1021/acs.jctc.5b01148. Epub 2016 Feb 25.

A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can...

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Plasser F, Ruckenbauer M, Mai S, et al. Efficient and Flexible Computation of Many-Electron Wave Function Overlaps. J Chem Theory Comput. 2016;12(3):1207-19doi: 10.1021/acs.jctc.5b01148.
Plasser, F., Ruckenbauer, M., Mai, S., Oppel, M., Marquetand, P., & González, L. (2016). Efficient and Flexible Computation of Many-Electron Wave Function Overlaps. Journal of chemical theory and computation, 12(3), 1207-19. https://doi.org/10.1021/acs.jctc.5b01148
Plasser, Felix, et al. "Efficient and Flexible Computation of Many-Electron Wave Function Overlaps." Journal of chemical theory and computation vol. 12,3 (2016): 1207-19. doi: https://doi.org/10.1021/acs.jctc.5b01148
Plasser F, Ruckenbauer M, Mai S, Oppel M, Marquetand P, González L. Efficient and Flexible Computation of Many-Electron Wave Function Overlaps. J Chem Theory Comput. 2016 Mar 08;12(3):1207-19. doi: 10.1021/acs.jctc.5b01148. Epub 2016 Feb 25. PMID: 26854874; PMCID: PMC4785508.
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Local control of the quantum dynamics in multiple potential wells.

The Journal of chemical physics

Marquetand P, Gräfe S, Scheidel D, Engel V.
PMID: 16468887
J Chem Phys. 2006 Feb 07;124(5):054325. doi: 10.1063/1.2167066.

The driven wave-packet dynamics in potentials exhibiting several potential wells is investigated. Therefore, local-control strategies are employed where the control field is constructed from the system's dynamics at any instant of time. It is shown that particles can be...

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Marquetand P, Gräfe S, Scheidel D, et al. Local control of the quantum dynamics in multiple potential wells. J Chem Phys. 2006;124(5):054325doi: 10.1063/1.2167066.
Marquetand, P., Gräfe, S., Scheidel, D., & Engel, V. (2006). Local control of the quantum dynamics in multiple potential wells. The Journal of chemical physics, 124(5), 054325. https://doi.org/10.1063/1.2167066
Marquetand, Philipp, et al. "Local control of the quantum dynamics in multiple potential wells." The Journal of chemical physics vol. 124,5 (2006): 054325. doi: https://doi.org/10.1063/1.2167066
Marquetand P, Gräfe S, Scheidel D, Engel V. Local control of the quantum dynamics in multiple potential wells. J Chem Phys. 2006 Feb 07;124(5):054325. doi: 10.1063/1.2167066. PMID: 16468887.
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Local control of molecular fragmentation: the role of orientation.

The Journal of chemical physics

Marquetand P, Meier C, Engel V.
PMID: 16351269
J Chem Phys. 2005 Nov 22;123(20):204320. doi: 10.1063/1.2127930.

Local control theory, where the instantaneous response of a system to an external field determines the control field, is employed for the purpose of inducing molecular fragmentation processes via infrared excitation. In particular, the effects of the orientational motion...

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Marquetand P, Meier C, Engel V. Local control of molecular fragmentation: the role of orientation. J Chem Phys. 2005;123(20):204320doi: 10.1063/1.2127930.
Marquetand, P., Meier, C., & Engel, V. (2005). Local control of molecular fragmentation: the role of orientation. The Journal of chemical physics, 123(20), 204320. https://doi.org/10.1063/1.2127930
Marquetand, Philipp, et al. "Local control of molecular fragmentation: the role of orientation." The Journal of chemical physics vol. 123,20 (2005): 204320. doi: https://doi.org/10.1063/1.2127930
Marquetand P, Meier C, Engel V. Local control of molecular fragmentation: the role of orientation. J Chem Phys. 2005 Nov 22;123(20):204320. doi: 10.1063/1.2127930. PMID: 16351269.
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Molecular dump processes induced by chirped laser pulses.

The Journal of chemical physics

Marquetand P, Nuernberger P, Brixner T, Engel V.
PMID: 19044763
J Chem Phys. 2008 Aug 21;129(7):074303. doi: 10.1063/1.2960581.

We focus on the applications of shaped-dump laser pulses in the femtosecond regime. Calculations on a model system show that a wealth of information on molecular properties can be obtained from spectroscopy with such pulses. Systematic parameter scans are...

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Marquetand P, Nuernberger P, Brixner T, et al. Molecular dump processes induced by chirped laser pulses. J Chem Phys. 2008;129(7):074303doi: 10.1063/1.2960581.
Marquetand, P., Nuernberger, P., Brixner, T., & Engel, V. (2008). Molecular dump processes induced by chirped laser pulses. The Journal of chemical physics, 129(7), 074303. https://doi.org/10.1063/1.2960581
Marquetand, Philipp, et al. "Molecular dump processes induced by chirped laser pulses." The Journal of chemical physics vol. 129,7 (2008): 074303. doi: https://doi.org/10.1063/1.2960581
Marquetand P, Nuernberger P, Brixner T, Engel V. Molecular dump processes induced by chirped laser pulses. J Chem Phys. 2008 Aug 21;129(7):074303. doi: 10.1063/1.2960581. PMID: 19044763.
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Stepwise photosensitized thymine dimerization mediated by an exciton intermediate.

Monatshefte fur chemie

Rauer C, Nogueira JJ, Marquetand P, González L.
PMID: 29290634
Monatsh Chem. 2018;149(1):1-9. doi: 10.1007/s00706-017-2108-4. Epub 2017 Dec 04.

No abstract available.

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Rauer C, Nogueira JJ, Marquetand P, et al. Stepwise photosensitized thymine dimerization mediated by an exciton intermediate. Monatsh Chem. 2017;149(1):1-9doi: 10.1007/s00706-017-2108-4.
Rauer, C., Nogueira, J. J., Marquetand, P., & González, L. (2018). Stepwise photosensitized thymine dimerization mediated by an exciton intermediate. Monatshefte fur chemie, 149(1), 1-9. https://doi.org/10.1007/s00706-017-2108-4
Rauer, Clemens, et al. "Stepwise photosensitized thymine dimerization mediated by an exciton intermediate." Monatshefte fur chemie vol. 149,1 (2018): 1-9. doi: https://doi.org/10.1007/s00706-017-2108-4
Rauer C, Nogueira JJ, Marquetand P, González L. Stepwise photosensitized thymine dimerization mediated by an exciton intermediate. Monatsh Chem. 2018;149(1):1-9. doi: 10.1007/s00706-017-2108-4. Epub 2017 Dec 04. PMID: 29290634; PMCID: PMC5738462.
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Nonadiabatic dynamics: The SHARC approach.

Wiley interdisciplinary reviews. Computational molecular science

Mai S, Marquetand P, González L.
PMID: 30450129
Wiley Interdiscip Rev Comput Mol Sci. 2018 Nov-Dec;8(6):e1370. doi: 10.1002/wcms.1370. Epub 2018 May 09.

We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for excited-state nonadiabatic dynamics simulations. As a generalization of the popular surface hopping method, SHARC allows simulating the full-dimensional dynamics of molecules including any type of coupling terms beyond...

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Mai S, Marquetand P, González L. Nonadiabatic dynamics: The SHARC approach. Wiley Interdiscip Rev Comput Mol Sci. 2018;8(6):e1370doi: 10.1002/wcms.1370.
Mai, S., Marquetand, P., & González, L. (2018). Nonadiabatic dynamics: The SHARC approach. Wiley interdisciplinary reviews. Computational molecular science, 8(6), e1370. https://doi.org/10.1002/wcms.1370
Mai, Sebastian, et al. "Nonadiabatic dynamics: The SHARC approach." Wiley interdisciplinary reviews. Computational molecular science vol. 8,6 (2018): e1370. doi: https://doi.org/10.1002/wcms.1370
Mai S, Marquetand P, González L. Nonadiabatic dynamics: The SHARC approach. Wiley Interdiscip Rev Comput Mol Sci. 2018 Nov-Dec;8(6):e1370. doi: 10.1002/wcms.1370. Epub 2018 May 09. PMID: 30450129; PMCID: PMC6220962.
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Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses.

The journal of physical chemistry. A

Bajo JJ, González-Vázquez J, Sola IR, Santamaria J, Richter M, Marquetand P, González L.
PMID: 22168132
J Phys Chem A. 2012 Mar 22;116(11):2800-7. doi: 10.1021/jp208997r. Epub 2012 Jan 05.

The dynamics of molecules under strong laser pulses is characterized by large Stark effects that modify and reshape the electronic potentials, known as laser-induced potentials (LIPs). If the time scale of the interaction is slow enough that the nuclear...

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Bajo JJ, González-Vázquez J, Sola IR, et al. Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses. J Phys Chem A. 2012;116(11):2800-7doi: 10.1021/jp208997r.
Bajo, J. J., González-Vázquez, J., Sola, I. R., Santamaria, J., Richter, M., Marquetand, P., & González, L. (2012). Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses. The journal of physical chemistry. A, 116(11), 2800-7. https://doi.org/10.1021/jp208997r
Bajo, Juan José, et al. "Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses." The journal of physical chemistry. A vol. 116,11 (2012): 2800-7. doi: https://doi.org/10.1021/jp208997r
Bajo JJ, González-Vázquez J, Sola IR, Santamaria J, Richter M, Marquetand P, González L. Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses. J Phys Chem A. 2012 Mar 22;116(11):2800-7. doi: 10.1021/jp208997r. Epub 2012 Jan 05. PMID: 22168132.
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Machine learning molecular dynamics for the simulation of infrared spectra.

Chemical science

Gastegger M, Behler J, Marquetand P.
PMID: 29147518
Chem Sci. 2017 Oct 01;8(10):6924-6935. doi: 10.1039/c7sc02267k. Epub 2017 Aug 10.

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects...

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Gastegger M, Behler J, Marquetand P. Machine learning molecular dynamics for the simulation of infrared spectra. Chem Sci. 2017;8(10):6924-6935doi: 10.1039/c7sc02267k.
Gastegger, M., Behler, J., & Marquetand, P. (2017). Machine learning molecular dynamics for the simulation of infrared spectra. Chemical science, 8(10), 6924-6935. https://doi.org/10.1039/c7sc02267k
Gastegger, Michael, et al. "Machine learning molecular dynamics for the simulation of infrared spectra." Chemical science vol. 8,10 (2017): 6924-6935. doi: https://doi.org/10.1039/c7sc02267k
Gastegger M, Behler J, Marquetand P. Machine learning molecular dynamics for the simulation of infrared spectra. Chem Sci. 2017 Oct 01;8(10):6924-6935. doi: 10.1039/c7sc02267k. Epub 2017 Aug 10. PMID: 29147518; PMCID: PMC5636952.
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Machine learning enables long time scale molecular photodynamics simulations.

Chemical science

Westermayr J, Gastegger M, Menger MFSJ, Mai S, González L, Marquetand P.
PMID: 31857878
Chem Sci. 2019 Aug 05;10(35):8100-8107. doi: 10.1039/c9sc01742a. eCollection 2019 Sep 21.

Photo-induced processes are fundamental in nature but accurate simulations of their dynamics are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method based on machine...

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Westermayr J, Gastegger M, Menger MFSJ, et al. Machine learning enables long time scale molecular photodynamics simulations. Chem Sci. 2019;10(35):8100-8107doi: 10.1039/c9sc01742a.
Westermayr, J., Gastegger, M., Menger, M. F. S. J., Mai, S., González, L., & Marquetand, P. (2019). Machine learning enables long time scale molecular photodynamics simulations. Chemical science, 10(35), 8100-8107. https://doi.org/10.1039/c9sc01742a
Westermayr, Julia, et al. "Machine learning enables long time scale molecular photodynamics simulations." Chemical science vol. 10,35 (2019): 8100-8107. doi: https://doi.org/10.1039/c9sc01742a
Westermayr J, Gastegger M, Menger MFSJ, Mai S, González L, Marquetand P. Machine learning enables long time scale molecular photodynamics simulations. Chem Sci. 2019 Aug 05;10(35):8100-8107. doi: 10.1039/c9sc01742a. eCollection 2019 Sep 21. PMID: 31857878; PMCID: PMC6849489.
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Showing 1 to 12 of 56 entries