Institution
Fritz Haber Institute of the Max Planck Society
Facility•Berlin, Germany•
About: Fritz Haber Institute of the Max Planck Society is a facility organization based out in Berlin, Germany. It is known for research contribution in the topics: Catalysis & Adsorption. The organization has 3490 authors who have published 5017 publications receiving 183731 citations. The organization is also known as: Fritz Haber Institute of the Max Planck Society.
Papers published on a yearly basis
Papers
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TL;DR: In this perspective, recent advances in the understanding of collective and many-body van der Waals interactions and their role and impact for molecular materials are discussed.
Abstract: van der Waals (vdW) dispersion interactions are a key ingredient in the structure, stability, and response properties of many molecular materials and essential for us to be able to understand and design novel intricate molecular systems. Pairwise-additive models of vdW interactions are ubiquitous, but neglect their true quantum-mechanical many-body nature. In this perspective we focus on recent developments and applications of methods that can capture collective and many-body effects in vdW interactions. Highlighting a number of recent studies in this area, we demonstrate both the need for and usefulness of explicit many-body treatments for obtaining qualitative and quantitative accuracy for modelling molecular materials, with applications presented for small-molecule dimers, supramolecular host–guest complexes, and finally stability and polymorphism in molecular crystals.
177 citations
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TL;DR: In this article, a review of single-crystal experiments conducted under isothermal, low pressure conditions (p < 10-3 mbar) is presented, where two different reaction systems have been investigated: catalytic CO oxidation on various Pt and Pd orientations and catalytic NO reduction on Pt(100) using CO, H2, or NH3 as the reducing agent.
177 citations
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TL;DR: In this article, a femtosecond x-ray laser pulses are used to probe the carbon monoxide (CO) oxidation reaction on ruthenium (Ru) initiated by an optical laser pulse.
Abstract: Femtosecond x-ray laser pulses are used to probe the carbon monoxide (CO) oxidation reaction on ruthenium (Ru) initiated by an optical laser pulse. On a time scale of a few hundred femtoseconds, the optical laser pulse excites motions of CO and oxygen (O) on the surface, allowing the reactants to collide, and, with a transient close to a picosecond (ps), new electronic states appear in the OK-edge x-ray absorption spectrum. Density functional theory calculations indicate that these result from changes in the adsorption site and bond formation between CO and O with a distribution of OC-O bond lengths close to the transition state (TS). After 1 ps, 10% of the CO populate the TS region, which is consistent with predictions based on a quantum oscillator model.
176 citations
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Max Planck Society1, Stanford University2, Technical University of Berlin3, Pierre-and-Marie-Curie University4, Fritz Haber Institute of the Max Planck Society5, Aarhus University6, Saha Institute of Nuclear Physics7, University of Hamburg8, Hiroshima University9, Tohoku University10, German National Metrology Institute11, Kansas State University12
TL;DR: Signs of ultrafast charge redistribution from the inner-shell ionized Se atom to its molecular partners are found, and significant displacement of the atomic constituents in the course of multiple ionization is observed.
Abstract: Ionization and fragmentation of methylselenol (${\mathrm{CH}}_{3}\mathrm{SeH}$) molecules by intense ($g{10}^{17}\text{ }\text{ }\mathrm{W}/{\mathrm{cm}}^{2}$) 5 fs x-ray pulses ($\ensuremath{\hbar}\ensuremath{\omega}=2\text{ }\text{ }\mathrm{keV}$) are studied by coincident ion momentum spectroscopy. We contrast the measured charge state distribution with data on atomic Kr, determine kinetic energies of resulting ionic fragments, and compare them to the outcome of a Coulomb explosion model. We find signatures of ultrafast charge redistribution from the inner-shell ionized Se atom to its molecular partners, and observe significant displacement of the atomic constituents in the course of multiple ionization.
175 citations
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TL;DR: It is demonstrated that recent algorithmic advances coupled to the availability of large-scale computational resources make the stochastic quantum Monte Carlo approach to solving the Schrödinger equation an optimal contender for attaining "chemical accuracy" in the binding energies of supramolecular complexes of chemical relevance.
Abstract: Noncovalent interactions are ubiquitous in molecular and condensed-phase environments, and hence a reliable theoretical description of these fundamental interactions could pave the way toward a more complete understanding of the microscopic underpinnings for a diverse set of systems in chemistry and biology. In this work, we demonstrate that recent algorithmic advances coupled to the availability of large-scale computational resources make the stochastic quantum Monte Carlo approach to solving the Schrodinger equation an optimal contender for attaining “chemical accuracy” (1 kcal/mol) in the binding energies of supramolecular complexes of chemical relevance. To illustrate this point, we considered a select set of seven host–guest complexes, representing the spectrum of noncovalent interactions, including dispersion or van der Waals forces, π–π stacking, hydrogen bonding, hydrophobic interactions, and electrostatic (ion–dipole) attraction. A detailed analysis of the interaction energies reveals that a comp...
175 citations
Authors
Showing all 3514 results
Name | H-index | Papers | Citations |
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Jens K. Nørskov | 184 | 706 | 146151 |
Qiang Zhang | 161 | 1137 | 100950 |
William A. Goddard | 151 | 1653 | 123322 |
Matthias Scheffler | 125 | 752 | 61011 |
Tao Zhang | 123 | 2772 | 83866 |
Gerhard Ertl | 120 | 720 | 57560 |
James A. Dumesic | 118 | 615 | 58935 |
Angel Rubio | 110 | 930 | 52731 |
Pavel Hobza | 107 | 564 | 48080 |
Hans-Joachim Freund | 106 | 962 | 46693 |
Xinhe Bao | 103 | 828 | 46524 |
Peter Strasser | 100 | 357 | 37374 |
Dang Sheng Su | 99 | 615 | 36117 |
Robert Schlögl | 92 | 706 | 33795 |
Gianfranco Pacchioni | 91 | 622 | 32262 |