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Reinhard Nesper

Bio: Reinhard Nesper is an academic researcher from École Polytechnique Fédérale de Lausanne. The author has contributed to research in topics: Crystal structure & Lithium. The author has an hindex of 28, co-authored 143 publications receiving 3840 citations.


Papers
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Journal ArticleDOI
TL;DR: The electron localization function (ELF) as mentioned in this paper provides a new description of the chemical bond for almost all classes of compounds and its graphical language earns it the ultimate qualification for enhanced interdisciplinarity.
Abstract: The chemical bond is always considered from different points of view, depending or on the chemical and physical aspects to be examined. In both cases, description of the chemical bond are chosen that are appropriate for the particular research or application. Therefore, there are significant differences in the understanding as what constitutes chemical bonding. This is acceptable in practice but proves to be a hindrance for true interdisciplinarity. The concept of the chemical bond offer a firm basis upon which to forge links not only within chemistry but also to all related sciences. The general desire and the growing necessity for interdisciplinary collaboration requires a careful treatment of these concepts and, if possible, a tightening and standardization to a level that is widely acceptable and beneficial. In the age of tremendously fast development of computers and computer science, we believe that the electron localization function (ELF) provides a new description of the chemical bond for almost all classes of compounds. Its graphical language earns it the ultimate qualification for enhanced interdisciplinarity.

1,726 citations

Journal ArticleDOI
TL;DR: In this article, the insertion of divalent magnesium cations into orthorhombic molybdenum(VI) oxide was studied with regard to their use as electroactive species in ion-transfer battery systems.

180 citations

Journal ArticleDOI
TL;DR: In this paper, the Elektronenlokalisierungsfunktion (ELF) in der Ara einer lawinenartigen Computer-and Informatikentwicklung eine neue Beschreibung der chemischen Bindung fur nahezu alle Stoffklassen ermoglicht and durch ihre Bildsprache entscheidend zu einer erweiterten Interdisziplinaritat beitragen sollte.
Abstract: Die Gesichtspunkte, unter denen die Frage nach der chemischen Bindung gestellt wird, hangen davon ab, welche Verbindungsklassen oder welche chemisch-physikalischen Aspekte behandelt werden sollen, d.h. man wahlt jeweils die zum Forschungs- und Anwendungshintergrund passenden Beschreibungsschemata fur die chemische Bindung aus. So existieren bedeutende Unterschiede im Verstandnis dessen, was chemische Bindung ist. Dieser Umstand fuhrt zu Trennungen, die vielleicht aus praktischen Grunden verstandlich, aber im Sinne einer echten Interdisziplinaritat sehr hinderlich sind. Dabei bieten gerade die Konzepte der chemischen Bindung eine ungeheuer tragfahige Basis, um nicht nur innerhalb der Chemie, sondern auch zu allen benachbarten Wissenschaften Brucken zu schlagen. Der allgemeine Wunsch nach interdisziplinarer Zusammenarbeit und die zweifellos gewachsene Notwendigkeit hierfur erfordern eine pflegliche Behandlung dieser Konzepte und, wenn moglich, eine Straffung und Vereinheitlichung, die moglichst vielen akzeptabel erscheint und hilfreich wird. Wir glauben, das die Elektronenlokalisierungsfunktion (ELF) in der Ara einer lawinenartigen Computer- und Informatikentwicklung eine neue Beschreibung der chemischen Bindung fur nahezu alle Stoffklassen ermoglicht und durch ihre Bildsprache entscheidend zu einer erweiterten Interdisziplinaritat beitragen sollte.

153 citations

Journal ArticleDOI
TL;DR: In this article, the formation of MoO3 rods in both neutral ionic and acidic media within a wide parameter window encompassing reaction temperatures between 90 and 180 °C and time scales ranging from several hours to 7 d.
Abstract: Nanorods of MoO3 are accessible in gram quantities from MoO3·2H2O via a flexible one-step solvothermal reaction. Several hours of treatment in water at 180 °C are sufficient to convert the starting material quantitatively into rods with diameters around 100 nm and microscale lengths. The formation of MoO3 rods proceeds in both neutral ionic and acidic media within a wide parameter window encompassing reaction temperatures between 90 and 180 °C and time scales ranging from several hours to 7 d. The rod morphology can be tuned by selecting a proper additive, and the nanorods withstand heating to 400 °C. Furthermore, the reaction pathways in various solvothermal media were investigated and both intermediate molybdic acids and the bulk nanorod products were characterized by means of EXAFS spectroscopy.

125 citations


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TL;DR: The unique advances on ultrathin 2D nanomaterials are introduced, followed by the description of their composition and crystal structures, and the assortments of their synthetic methods are summarized.
Abstract: Since the discovery of mechanically exfoliated graphene in 2004, research on ultrathin two-dimensional (2D) nanomaterials has grown exponentially in the fields of condensed matter physics, material science, chemistry, and nanotechnology. Highlighting their compelling physical, chemical, electronic, and optical properties, as well as their various potential applications, in this Review, we summarize the state-of-art progress on the ultrathin 2D nanomaterials with a particular emphasis on their recent advances. First, we introduce the unique advances on ultrathin 2D nanomaterials, followed by the description of their composition and crystal structures. The assortments of their synthetic methods are then summarized, including insights on their advantages and limitations, alongside some recommendations on suitable characterization techniques. We also discuss in detail the utilization of these ultrathin 2D nanomaterials for wide ranges of potential applications among the electronics/optoelectronics, electrocat...

3,628 citations

Book
01 Jan 2004
TL;DR: In this paper, the Kohn-Sham ansatz is used to solve the problem of determining the electronic structure of atoms, and the three basic methods for determining electronic structure are presented.
Abstract: Preface Acknowledgements Notation Part I. Overview and Background Topics: 1. Introduction 2. Overview 3. Theoretical background 4. Periodic solids and electron bands 5. Uniform electron gas and simple metals Part II. Density Functional Theory: 6. Density functional theory: foundations 7. The Kohn-Sham ansatz 8. Functionals for exchange and correlation 9. Solving the Kohn-Sham equations Part III. Important Preliminaries on Atoms: 10. Electronic structure of atoms 11. Pseudopotentials Part IV. Determination of Electronic Structure, The Three Basic Methods: 12. Plane waves and grids: basics 13. Plane waves and grids: full calculations 14. Localized orbitals: tight binding 15. Localized orbitals: full calculations 16. Augmented functions: APW, KKR, MTO 17. Augmented functions: linear methods Part V. Predicting Properties of Matter from Electronic Structure - Recent Developments: 18. Quantum molecular dynamics (QMD) 19. Response functions: photons, magnons ... 20. Excitation spectra and optical properties 21. Wannier functions 22. Polarization, localization and Berry's phases 23. Locality and linear scaling O (N) methods 24. Where to find more Appendixes References Index.

2,690 citations

Journal ArticleDOI
TL;DR: I. Foldamer Research 3910 A. Backbones Utilizing Bipyridine Segments 3944 1.
Abstract: III. Foldamer Research 3910 A. Overview 3910 B. Motivation 3910 C. Methods 3910 D. General Scope 3912 IV. Peptidomimetic Foldamers 3912 A. The R-Peptide Family 3913 1. Peptoids 3913 2. N,N-Linked Oligoureas 3914 3. Oligopyrrolinones 3915 4. Oxazolidin-2-ones 3916 5. Azatides and Azapeptides 3916 B. The â-Peptide Family 3917 1. â-Peptide Foldamers 3917 2. R-Aminoxy Acids 3937 3. Sulfur-Containing â-Peptide Analogues 3937 4. Hydrazino Peptides 3938 C. The γ-Peptide Family 3938 1. γ-Peptide Foldamers 3938 2. Other Members of the γ-Peptide Family 3941 D. The δ-Peptide Family 3941 1. Alkene-Based δ-Amino Acids 3941 2. Carbopeptoids 3941 V. Single-Stranded Abiotic Foldamers 3944 A. Overview 3944 B. Backbones Utilizing Bipyridine Segments 3944 1. Pyridine−Pyrimidines 3944 2. Pyridine−Pyrimidines with Hydrazal Linkers 3945

1,922 citations

Journal ArticleDOI
TL;DR: P palladium-catalyzed synthesis can provide access to fine chemicals, agrochemical and pharmaceutical intermediates, and active ingredients in fewer steps and with less waste than classical.
Abstract: The substituted indole nucleus [indole is the acronym from indigo (the natural dye) and oleum (used for the isolation)] is a structural component of a vast number of biologically active natural and unnatural compounds. The synthesis and functionalization of indoles has been the object of research for over 100 years, and a variety of well-established classical methods are now available, to name a few of them, the Fisher indole synthesis, the Gassman synthesis of indoles from N-halo-anilines, the Madelung cyclization of N-acyl-o-toluidines, the Bischler indole synthesis, the Batcho-Leimgruber synthesis of indoles from o-nitrotoluenes and dimethylformamide acetals, and the reductive cyclization of o-nitrobenzyl ketones.1 In the last 40 years or so, however, palladiumcatalyzed reactions, generally tolerant of a wide range of functionalities and therefore applicable to complex molecules, have achieved an important place in the arsenal of the practicing organic chemist. Since the invention of an industrial process for the palladium-catalyzed production of acetaldehyde from ethylene in the presence of PdCl2 and CuCl2, an everincreasing number of organic transformations have been based on palladium catalysis. Almost every area of the organic synthesis has been deeply influenced by the profound potential of this versatile transition metal, modifying the way organic chemists design and realize synthetic processes.2,3 Because of its catalytic nature, palladium-catalyzed synthesis can provide access to fine chemicals, agrochemical and pharmaceutical intermediates, and active ingredients in fewer steps and with less waste than classical † In memory of Prof. Bianca Rosa Pietroni, a colleague and very close friend. * To whom correspondence should be addressed. Phone: + 39 (06) 4991-2785. Fax: + 30 (06) 4991-2780. E-mail: sandro.cacchi@ uniroma1.it. 2873 Chem. Rev. 2005, 105, 2873−2920

1,531 citations