MPSD Publications

MPSD Publications

Journal Article (731)

  1. 2020
    Journal Article
    Time-Dependent Magnons from First Principles
    Journal of Chemical Theory and Computation 16 (2), 1007–1017 (2020)
  2. Journal Article
    All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals
    C. Liu, J. Kloppenburg, Y. Yao, X. Ren, H. Appel, Y. Kanai, V. Blum
    The Journal of Chemical Physics 152 (4), 044105 (2020)
  3. Journal Article
    High-harmonic generation from spin-polarised defects in solids
    M. S. Mrudul, N. Tancogne-Dejean, A. Rubio, G. Dixit
    Npj Computational Materials 6, 10 (2020)
  4. Journal Article
    Nonadiabatic Electron Dynamics in Tunneling Junctions: Lattice Exchange-Correlation Potential
    Journal of Chemical Theory and Computation 16 (1), 295–301 (2020)
  5. Journal Article
    Floquet analysis of excitations in materials
    JPhys Materials 3 (1), 012001 (2020)
  6. Journal Article
    Entanglement and spectra in topological many-body localized phases
    K. S. C. Decker, D. M. Kennes, J. Eisert, C. Karrasch
    Physical Review B 101 (1), 014208 (2020)
  7. Journal Article
    Dissociation and localization dynamics of charge transfer excitons at a donor-acceptor interface
    Chemical Physics 528, 110525 (2020)
  8. Journal Article
    Light-matter interactions within the Ehrenfest–Maxwell–Pauli–Kohn–Sham framework: fundamentals, implementation, and nano-optical applications
    Advances in Physics 68 (4), 225–333 (2020)
  9. Journal Article
    Mapping Atomic Motions with Electrons: Toward the Quantum Limit to Imaging Chemistry
    Z. Li, S. Gyawali, A. A. Ischenko, S. A. Hayes, R. J. D. Miller
    ACS Photonics xxxx (xxx), xxx (2020)
  10. Journal Article
    Pump frequency resonances for light-induced incipient superconductivity in YBa2Cu3O6.5
    Physical Review X xx (xx), xx-xx (2020)
  11. Journal Article
    Light-induced anomalous Hall effect in graphene
    Nature Physics 16 (1), 38–41 (2020)
  12. Journal Article
    Exact exchange-correlation potential of effectively interacting Kohn-Sham systems
    Physical Review A 101 (1), 012510 (2020)
  13. 2019
    Journal Article
    Rapid deconvolution of low-resolution time-of-flight data using Bayesian inference
    C. L. Pieterse, M. B. de Kock, W. Robertson, H. C. Eggers, R. J. D. Miller
    The Journal of Chemical Physics 151 (24), 244307 (2019)
  14. Journal Article
    Low-signal limit of X-ray single particle diffractive imaging
    K. Ayyer, A. J. Morgan, A. Aquila, H. DeMirci, B. G. Hogue, R. A. Kirian, L. X. Paulraj, C. H. Yoon, H. N. Chapman, A. Barty
    Optics Express 27 (26), 37816–37833 (2019)
  15. Journal Article
    Stochastic Schrödinger Equations and Conditional States: A General Non-Markovian Quantum Electron Transport Simulator for THz Electronics
    D. Pandey, E. Colomés, G. Albareda Piquer, X. Oriols
    Entropy 21 (12), 1148 (2019)
  16. Journal Article
    Exciton control in a room temperature bulk semiconductor with coherent strain pulses
    E. Baldini, A. Dominguez, T. Palmieri, O. Cannelli, A. Rubio, P. Ruello, M. Chergui
    Science Advances 5 (11), eaax2937 (2019)
  17. Journal Article
    Mix and Match: Organic and Inorganic Ions in the Perovskite Lattice
    J. Gebhardt, A. M. Rappe
    Advanced Materials 31 (47), 1802697 (2019)
  18. Journal Article
    Reduced Density-Matrix Approach to Strong Matter-Photon Interaction
    ACS Photonics 6 (11), 2694–2711 (2019)
  19. Journal Article
    Light–Matter Response in Nonrelativistic Quantum Electrodynamics
    ACS Photonics 6 (11), 2757–2778 (2019)
  20. Journal Article
    Photovoltaic Effect from the Viewpoint of Time-reversal Symmetry
    Journal of the Physical Society of Japan 88 (11), 115003 (2019)
  21. Journal Article
    Attosecond screening dynamics mediated by electron localization in transition metals
    M. Volkov, S. Sato, F. Schlaepfer, L. Kasmi, N. Hartmann, M. Lucchini, L. Gallmann, A. Rubio, U. Keller
    Nature Physics 15 (11), 1145–1149 (2019)
  22. Journal Article
    Field-Induced Slow Magnetic Relaxation In the First Dy(III)-centered 12-Metallacrown-4 Double-Decker
    A. A. Athanasopoulou, J. Baldovi, L. M. Carrella, E. Rentschler
    Dalton Transactions 48 (41), 15381–15385 (2019)
  23. Journal Article
    Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra
    L. Inhester, Z. Li, X. Zhu, N. Medvedev, T. J. A. Wolf
    The Journal of Physical Chemistry Letters 10 (21), 6536–6544 (2019)
  24. Journal Article
    Efficient computation of the second-Born self-energy using tensor-contraction operations
    The Journal of Chemical Physics 151 (17), 174110 (2019)
  25. Journal Article
    Radial somatic F‐actin organization affects growth cone dynamics during early neuronal development
    D. P. Meka, R. Scharrenberg, B. Zhao, O. Kobler, T. König, I. Schaefer, B. Schwanke, S. Klykov, M. Richter, D. Eggert, S. Windhorst, C. G. Dotti, M. R. Kreutz, M. Mikhaylova, F. C. de Anda
    EMBO Reports 20 (11), e47743 (2019)
  26. Journal Article
    Zweidimensionale Revolution
    Spektrum der Wissenschaft 11.19, 52–60 (2019)
  27. Journal Article
    Time propagation of the coupled Maxwell and Kohn-Sham equations using the Riemann-Silberstein formalism
    C. Covington, D. Kidd, H. Buckner, H. Appel, K. Varga
    Physical Review E 100 (5), 053301 (2019)
  28. Journal Article
    Exploring the transport properties of equatorially low-coordinated erbium single ion magnets
    S. Giménez-Santamarina⁠, S. Cardona-Serra, J. Baldovi
    Journal of Magnetism and Magnetic Materials 489, 165455 (2019)
  29. Journal Article
    Force balance approach for advanced approximations in density functional theories
    The Journal of Chemical Physics 151 (15), 154107 (2019)
  30. Journal Article
    Distinguishing Majorana zero modes from impurity states through time-resolved transport
    R. Tuovinen, E. Perfetto, R. van Leeuwen, G. Stefanucci, M. A. Sentef
    New Journal of Physics 21, 103038 (2019)
  31. Journal Article
    LIPSS on thin metallic films: New insights from multiplicity of laser-excited electromagnetic modes and efficiency of metal oxidation
    A. V. Dostovalov, T. Derrien, S. A. Lizunov, F. Přeučil, K. A. Okotrub, T. Mocek, V. P. Korolkov, S. A. Babin, N. M. Bulgakova
    Applied Surface Science 491, 650–658 (2019)
  32. Journal Article
    Floquet-engineered light-cone spreading of correlations in a driven quantum chain
    M. Kalthoff, D. M. Kennes, M. A. Sentef
    Physical Review B 100 (16), 165125 (2019)
  33. Journal Article
    Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States
    J. M. Bofill, J. Ribas-Ariño, R. Valero, G. Albareda Piquer, I. de P. R. Moreira, W. Quapp
    Journal of Chemical Theory and Computation 15 (10), 5426–5439 (2019)
  34. Journal Article
    Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations
    Journal of Chemical Theory and Computation 15 (10), 5209–5220 (2019)
  35. Journal Article
    Optimal control theory for quantum electrodynamics: an initial state problem
    A. Castro, H. Appel, A. Rubio
    European Physical Journal B 92 (10), 223 (2019)
  36. Journal Article
    Unveiling the Effect of Magnetic Noise in the Coherence of Single-Molecule Quantum Processors
    L. Escalera-Moreno, J. Baldovi
    Frontiers in Chemistry 7, 662 (2019)
  37. Journal Article
    Liquid application method for time-resolved analyses by serial synchrotron crystallography
    P. Mehrabi, E.-C. Schulz, M. Agthe, S. Horrell, G. Bourenkov, D. von Stetten, J.-P. Leimkohl, H. Schikora, T. R. Schneider, A. R. Pearson, F. Tellkamp, R. J. D. Miller
    Nature Methods 16 (10), 979–982 (2019)
  38. Journal Article
    Topological Floquet engineering of twisted bilayer graphene
    Physical Review Research 1 (2), 023031 (2019)
  39. Journal Article
    Electronic, Structural and Functional Versatility in Tetrathiafulvalene-Lanthanide Metal-Organic Frameworks
    J. Castells-Gil, S. Mañas-Valero, I. J. Vitórica-Yrezábal, D. Ananias, J. Rocha, R. Santiago, S. T. Bromley, J. Baldovi, E. Coronado, M. Soutoa, G. M. Espallargasa
    Chemistry – A European Journal 25 (54), 12636–12643 (2019)
  40. Journal Article
    Does electronic coherence enhance anticorrelated pigment vibrations under realistic conditions?
    The Journal of Chemical Physics 151 (11), 114115 (2019)
  41. Journal Article
    Exploring the High-Temperature Frontier in Molecular Nanomagnets: From Lanthanides to Actinides
    L. Escalera-Moreno, J. Baldovi, A. Gaita-Ariño, E. Coronado
    Inorganic Chemistry 58 (18), 11883–11892 (2019)
  42. Journal Article
    Time-resolved crystallography reveals allosteric communication aligned with molecular breathing
    Science 365 (6458), 1167–1170 (2019)
  43. Journal Article
    Ultrafast ring-opening and solvent-dependent product relaxation of photochromic spironaphthopyran
    Physical Chemistry Chemical Physics 21 (33), 18119–18127 (2019)
  44. Journal Article
    Light-induced anomalous Hall effect in massless Dirac fermion systems and topological insulators with dissipation
    New Journal of Physics 21, 093005 (2019)
  45. Journal Article
    NetKet: A machine learning toolkit for many-body quantum systems
    G. Carleo, K. Choo, D. Hofmann, J. E. T. Smith, T. Westerhout, F. Alet, E. J. Davis, S. Efthymiou, I. Glasser, S.-H. Lin, M. Mauri, G. Mazzola, C. B. Mendl, E. van Nieuwenburg, O. O’Reilly, H. Théveniaut, G. Torlai, F. Vicentini, A. Wietek
    SoftwareX 10, 100311 (2019)
  46. Journal Article
    Vanadyl phthalocyanines on graphene/SiC(0001): toward a hybrid architecture for molecular spin qubits
    I. Cimatti, L. Bondì, G. Serrano, L. Malavolti, B. Cortigiani, E. Velez-Fort, D. Betto, A. Ouerghi, N. B. Brookes, S. Loth, M. Mannini, F. Totti, R. Sessolia
    Nanoscale Horizons 4 (5), 1202–1210 (2019)
  47. Journal Article
    Exact Potential Energy Surface for Molecules in Cavities
    L. Lacombe, N. Hoffmann, N. T. Maitra
    Physical Review Letters 123 (8), 083201 (2019)
  48. Journal Article
    Direct evaluation of the isotope effect within the framework of density functional theory for superconductors
    M. Lüders, P. Cudazzo, G. Profeta, A. Continenza, S. Massidda, A. Sanna, E. K. U. Gross
    Journal of Physics: Condensed Matter 31 (33), 334001 (2019)
  49. Journal Article
    Paramagnetic Carbon Nanosheets with Random Hole Defects and Oxygenated Functional Groups
    S. M. Jung, J. Park, D. Shin, H. Y. Jeong, D. Lee, I. Y. Jeon, H. Cho, N. Park, J. W. Yoo, J. B. Baek
    Angewandte Chemie International Edition 58 (34), 11670–11675 (2019)
  50. Journal Article
    Light-induced d-wave superconductivity through Floquet-engineered Fermi surfaces in cuprates
    D. M. Kennes, M. Claassen, M. A. Sentef, C. Karrasch
    Physical Review B 100 (7), 075115 (2019)
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