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495 results on '"Cover (algebra)"'

2. Cover Feature: Composing NLO Chromophore as a Puzzle: Electrochemistry‐based Approach to Design and Effectiveness (ChemPhysChem 22/2021)

Author

Sirina M. Sharipova, Alexey A. Kalinin, Yulia B. Dudkina, Daut R. Islamov, Alina I. Levitskaya, Guzel M. Fazleeva, Alexey B. Dobrynin, Yulia H. Budnikova, Liliya N. Islamova, and Marina Yu. Balakina

Subjects
Feature (computer vision), Computer science, Nonlinear optics, Cover (algebra), Physical and Theoretical Chemistry, Chromophore, Electrochemistry, Algorithm, Atomic and Molecular Physics, and Optics
Published
2021

4. Cover Feature: Rational Development of a Metal‐Free Bifunctional System for the C−H Activation of Methane: A Density Functional Theory Investigation (ChemPhysChem 19/2021)

Author

Damien Mahaut, Benoît Champagne, Aurélien Chardon, Loïc Mineur, and Guillaume Berionni

Subjects
chemistry.chemical_compound, Materials science, chemistry, Feature (computer vision), Chemical physics, Cover (algebra), Density functional theory, Development (differential geometry), Physical and Theoretical Chemistry, Bifunctional, Atomic and Molecular Physics, and Optics, Frustrated Lewis pair, Methane
Published
2021

5. Cover Feature: Operando Shell‐Isolated Nanoparticle‐Enhanced Raman Spectroscopy of the NO Reduction Reaction over Rhodium‐Based Catalysts (ChemPhysChem 15/2021)

Author

Bert M. Weckhuysen, Joris Koek, Robin G. Geitenbeek, Thomas Hartman, and Fabiane C. Ballotin

Subjects
Materials science, Shell (structure), Nanoparticle, chemistry.chemical_element, Atomic and Molecular Physics, and Optics, Catalysis, Rhodium, symbols.namesake, Operando spectroscopy, chemistry, Chemical engineering, Feature (computer vision), symbols, Cover (algebra), Physical and Theoretical Chemistry, Raman spectroscopy
Published
2021

6. Cover Feature: Spectroscopic Investigation of Chalcogen Bonding: Halide–Carbon Disulfide Complexes (ChemPhysChem 9/2021)

Author

Timothy R. Corkish, Allan J. McKinley, Peter D. Watson, Hayden T. Robinson, Terrence Tsui, Duncan A. Wild, and Christian T. Haakansson

Subjects
chemistry.chemical_classification, Carbon disulfide, Materials science, Halide, Atomic and Molecular Physics, and Optics, Crystallography, chemistry.chemical_compound, Chalcogen, X-ray photoelectron spectroscopy, chemistry, Feature (computer vision), Ab initio quantum chemistry methods, Non-covalent interactions, Cover (algebra), Physical and Theoretical Chemistry
Published
2021

7. Cover Feature: The Influence of Water Vapor on the Electrochemical Shift of an Ionic Liquid Measured by Ambient Pressure X‐ray Photoelectron Spectroscopy (7/2021)

Author

John T. Newberg, Alicia Broderick, and Meng Jia

Subjects
chemistry.chemical_compound, Materials science, X-ray photoelectron spectroscopy, chemistry, Feature (computer vision), Ionic liquid, Analytical chemistry, Cover (algebra), Physical and Theoretical Chemistry, Electrochemistry, Atomic and Molecular Physics, and Optics, Water vapor, Ambient pressure
Published
2021

8. Sensing the Molecular Structures of Hexan‐2‐one by Internal Rotation and Microwave Spectroscopy

Author

Isabelle Kleiner, Wolfgang Stahl, Martin Schwell, Ha Vinh Lam Nguyen, Maike Andresen, Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Institute of Physical Chemistry [Aachen] (IPC), Rheinisch-Westfälische Technische Hochschule Aachen (RWTH), Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Paris (UP)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12), ANR-18-CE29-0011,PARIS-FTMW,Un nouveau spectromètre microonde par transformée de Fourier et jet moléculaire combinant un résonateur et un chirp pulsé pour enregistrer rapidement des spectres à haute résolution et discriminer des énantiomères(2018), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), and Rheinisch-Westfälische Technische Hochschule Aachen University (RWTH)

Subjects
Ketone, Materials science, ketones, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Molecular physics, chemistry.chemical_compound, rotational spectroscopy, Ab initio quantum chemistry methods, large amplitude motion, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, Conformational isomerism, ComputingMilieux_MISCELLANEOUS, chemistry.chemical_classification, ab initio calculations, Internal rotation, Torsion (mechanics), 021001 nanoscience & nanotechnology, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Crystallography, chemistry, Feature (computer vision), Cover (algebra), Rotational spectroscopy, 0210 nano-technology, pheromones, Microwave, Methyl group
Abstract

International audience; Using two molecular jet Fourier transform spectrometers, the microwave spectrum of hexan-2-one, also called methyl n-butyl ketone, was recorded in the frequency range from 2 to 40 GHz. Three conformers were assigned and fine splittings caused by the internal rotations of the two terminal methyl groups were analyzed. For the acetyl methyl group CH3COC3H6CH3, the torsional barrier is 186.9198(50) cm−1 , 233.5913(97) cm−1 , and 182.2481(25) cm−1 for the three observed conformers, respectively. The value of this parameter could be linked to the structure of the individual conformer, which enabled us to create a rule for predicting the barrier height of the acetyl methyl torsion in ketones. The very small splittings arising from the internal rotation of the butyl methyl group CH3COC3H6CH3 could be resolved as well, yielding the respective torsional barriers of 979.99(88) cm−1 , 1016.30(77) cm−1 , and 961.9(32) cm−1 .

Published
2019

11. Cover Feature: Isoprene Reactivity on Water Surfaces from ab initio QM/MM Molecular Dynamics Simulations (ChemPhysChem 20/2020)

Author

Manuel F. Ruiz-López and Marilia T. C. Martins-Costa

Subjects
Materials science, Air water interface, Ab initio, Atomic and Molecular Physics, and Optics, QM/MM, Molecular dynamics, chemistry.chemical_compound, chemistry, Chemical physics, Feature (computer vision), Cover (algebra), Reactivity (chemistry), Physical and Theoretical Chemistry, Isoprene
Published
2020

13. Cover Feature: Circularly Polarized Absorption and Luminescence of Semiconductor Eu‐OCN Nanocrystals in the Blue Region of the Electromagnetic Spectrum (ChemPhysChem 17/2020)

Author

Katsumasa Koide, Koji Fushimi, Yuichi Kitagawa, Yukio Hinatsu, Yasuchika Hasegawa, Takayuki Nakanishi, Yoshihiro Doi, and Makoto Tsurui

Subjects
Materials science, business.industry, Electromagnetic spectrum, chemistry.chemical_element, Atomic and Molecular Physics, and Optics, Semiconductor, chemistry, Nanocrystal, Optoelectronics, Cover (algebra), Physical and Theoretical Chemistry, Luminescence, Europium, business, Absorption (electromagnetic radiation)
Published
2020

15. Cover Feature: Speeding up Viedma Deracemization through Water‐catalyzed and Reactant Self‐catalyzed Racemization (ChemPhysChem 16/2020)

Author

Francesca Cascella, Svetlana B. Tsogoeva, Andreas Seidel-Morgenstern, Michael Mauksch, Heike Lorenz, Carola Tortora, and Christina Mai

Subjects
Autocatalysis, Chemistry, Computational chemistry, Feature (computer vision), Cover (algebra), Physical and Theoretical Chemistry, Racemization, Atomic and Molecular Physics, and Optics, Catalysis
Published
2020

16. Cover Feature: On the Formation of the Popcorn Flavorant 2,3‐Butanedione (CH 3 COCOCH 3 ) in Acetaldehyde‐Containing Interstellar Ices (ChemPhysChem 14/2020)

Author

N. Fabian Kleimeier, Ryan C. Fortenberry, Andrew M. Turner, and Ralf I. Kaiser

Subjects
chemistry.chemical_compound, Feature (computer vision), Chemistry, Acetaldehyde, Infrared spectroscopy, Cover (algebra), Physical and Theoretical Chemistry, Photochemistry, Mass spectrometry, Atomic and Molecular Physics, and Optics
Published
2020

18. Cover Feature: The Scent of Maibowle – π Electron Localization in Coumarin from Its Microwave‐Determined Structure (ChemPhysChem 12/2020)

Author

Jens-Uwe Grabow and Ha Vinh Lam Nguyen

Subjects
chemistry.chemical_compound, Materials science, chemistry, Feature (computer vision), Cover (algebra), Isotopologue, Rotational spectroscopy, Physical and Theoretical Chemistry, Coumarin, Molecular physics, Atomic and Molecular Physics, and Optics, Electron localization function, Microwave
Published
2020

19. Cover Feature: How Quantum Dots Aggregation Enhances Förster Resonant Energy Transfer (ChemPhysChem 9/2020)

Author

Alain Brans, Thomas Noblet, Christophe Humbert, Julie Hottechamps, and Laurent Dreesen

Subjects
Resonant inductive coupling, Materials science, Förster resonance energy transfer, business.industry, Quantum dot, Feature (computer vision), Optoelectronics, Cover (algebra), Physical and Theoretical Chemistry, business, Biosensor, Atomic and Molecular Physics, and Optics, Fluorescence spectroscopy
Published
2020

20. Cover Feature: The Photocatalyzed Thiol‐ene reaction: A New Tag to Yield Fast, Selective and reversible Paramagnetic Tagging of Proteins (ChemPhysChem 9/2020)

Author

Charlotte A Softley, Linda Cerofolini, Stefano Giuntini, Maxime Denis, Grzegorz M. Popowicz, Michael Sattler, Giacomo Parigi, Enrico Ravera, Marco Fragai, Matteo Gentili, Claudio Luchinat, and Cristina Nativi

Subjects
Paramagnetism, Thiol-ene reaction, Feature (computer vision), Chemistry, Yield (chemistry), Cover (algebra), Physical and Theoretical Chemistry, Photochemistry, Atomic and Molecular Physics, and Optics
Published
2020

21. Cover Feature: Tailoring a Zinc Oxide Nanorod Surface by Adding an Earth‐Abundant Cocatalyst for Induced Sunlight Water Oxidation (ChemPhysChem 6/2020)

Author

Rafael M. de Almeida, Victoria C. Ferrari, Flavio L. Souza, Wendel A. Alves, and Juliana dos S. Souza

Subjects
Sunlight, Materials science, Earth abundant, Oxygen evolution, chemistry.chemical_element, Zinc, Atomic and Molecular Physics, and Optics, Chemical engineering, chemistry, Feature (computer vision), Zinc oxide nanorod, Cover (algebra), Physical and Theoretical Chemistry, Catalytic efficiency
Published
2020

22. Cover Feature: Origin of Hydrocarbons Stability from a Computational Perspective: A Case Study of Ortho‐Xylene Isomers (ChemPhysChem 6/2020)

Author

Aleksandra L. Ptaszek, Jurgens Hendrik de Lange, Daniel M. E. van Niekerk, Filip Sagan, Dariusz W. Szczepanik, Mariusz P. Mitoraj, and Ignacy Cukrowski

Subjects
Computational chemistry, Feature (computer vision), Chemistry, Aromaticity, Cover (algebra), Ortho-xylene, Physical and Theoretical Chemistry, Hyperconjugation, Atomic and Molecular Physics, and Optics
Published
2020

23. Cover Feature: Chemical Causes of Metal Nobleness (ChemPhysChem 5/2020)

Author

Kasper Planeta Kepp

Subjects
Metal, Materials science, chemistry, Feature (computer vision), Chemical physics, visual_art, visual_art.visual_art_medium, chemistry.chemical_element, Cover (algebra), Physical and Theoretical Chemistry, Platinum, Atomic and Molecular Physics, and Optics
Abstract

The Cover Feature illustrates the different thermodynamic states important to understand metal nobleness: The bulk metal surface reacting with oxygen, smaller clusters, atoms and ions in solution, and the role of acid. Periodic properties and thermochemical cycles together explain the various manifestations of nobleness and why gold is unique. More information can be found in the Minireview by K. P. Kepp on page 360 in Issue 5, 2020 (DOI: 10.1002/cphc.202000013).

Published
2020

25. Cover Feature: An Efficient, Robust New Scheme for Establishing Broadband Homonuclear Correlations in Biomolecular Solid State NMR (ChemPhysChem 4/2020)

Author

Sungsool Wi and Lucio Frydman

Subjects
Scheme (programming language), Physics, Solid-state nuclear magnetic resonance, Feature (computer vision), Broadband, Cover (algebra), Nuclear magnetic resonance spectroscopy, Physical and Theoretical Chemistry, Biological system, computer, Atomic and Molecular Physics, and Optics, Homonuclear molecule, computer.programming_language
Published
2020

27. Through-Space Polar-pi Interactions in 2,6-Diarylthiophenols

Author

Jordi Poater, Paul Tinnemans, Christine J. McKenzie, F. Matthias Bickelhaupt, Jasmin Mecinović, Roel Hammink, Jie Jian, Chemistry and Pharmaceutical Sciences, and AIMMS

Subjects
polar-pi interactions, polar-π interactions, Geometry, 02 engineering and technology, Synthetic Organic Chemistry, Physics, Atomic, Molecular & Chemical, 010402 general chemistry, Space (mathematics), 01 natural sciences, Article, noncovalent interactions, Molecular recognition, Group (periodic table), Spectroscopy and Catalysis, Non-covalent interactions, Physical and Theoretical Chemistry, Theoretical Chemistry, thiols, chemistry.chemical_classification, Physics, AROMATIC RINGS, Science & Technology, Chemistry, Physical, aromatic compounds, Molecular Materials, Aromaticity, Articles, 021001 nanoscience & nanotechnology, Small molecule, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, Crystallography, Chemistry, Front cover, chemistry, Physical Sciences, Polar, Cover (algebra), molecular recognition, 0210 nano-technology, Geology
Abstract

Molecular recognition between polar groups and aromatic molecules is fundamentally important to rational drug design. Although it has been well established that many polar functionalities interact with electron‐rich aromatic residues through energetically favorable polar‐π interactions, there is a limited understanding of the association between thiols and aromatic systems. Herein we report physical‐organic chemistry studies on 2,6‐diarylthiophenols that possess the central thiophenol ring and two flanking aromatic rings with tunable electronic properties caused by substituents at distant para position. Hammett analysis revealed that pK a values and proton affinities correlate well with Hammett sigma values of substituents. Additional energy decomposition analysis supported the conclusion that both through‐space SH‐π interactions and S−‐π interactions contribute to intramolecular stabilization of 2,6‐diarylthiophenols., Understanding interactions: Despite a well‐established knowledge that polar‐π interactions play an important role in molecular recognition, it is currently poorly understood how thiols interact with aromatic systems. Our physical‐organic chemistry studies, based on measurements of pK a values, structural studies, and quantum chemical analyses, reveal that 2,6‐diarylthiophenols are stabilized by through‐space SH‐π interactions and S−‐π interactions.

Published
2020

29. Cover Feature: Undesired Bulk Oxidation of LiMn 2 O 4 Increases Overpotential of Electrocatalytic Water Oxidation in Lithium Hydroxide Electrolytes (ChemPhysChem 22/2019)

Author

Lifei Xi, Leon Kollenbach, Marcel Risch, and Max Baumung

Subjects
X-ray absorption spectroscopy, Materials science, Inorganic chemistry, Oxygen evolution, 02 engineering and technology, Electrolyte, Overpotential, 010402 general chemistry, 021001 nanoscience & nanotechnology, Electrocatalyst, 01 natural sciences, Atomic and Molecular Physics, and Optics, Lithium hydroxide, 0104 chemical sciences, chemistry.chemical_compound, chemistry, Feature (computer vision), Cover (algebra), Physical and Theoretical Chemistry, 0210 nano-technology
Published
2019

30. Cover Feature: Adsorption of Acetate on Au(111): An in‐situ Scanning Tunnelling Microscopy Study and Implications on Formic Acid Electrooxidation (ChemPhysChem 22/2019)

Author

Areeg Abdelrahman, Timo Jacob, Johannes M. Hermann, and Ludwig A. Kibler

Subjects
In situ, Materials science, Formic acid, Analytical chemistry, Atomic and Molecular Physics, and Optics, chemistry.chemical_compound, Scanning probe microscopy, Adsorption, chemistry, Feature (computer vision), Microscopy, Cover (algebra), Physical and Theoretical Chemistry, Quantum tunnelling
Published
2019

33. Cover Feature: Functional Metal Oxides in Perovskite Solar Cells (ChemPhysChem 20/2019)

Author

Yunfei Liu, Xiaotian Chen, Jintao Wang, Zhao-Kui Wang, Yu Duan, Chen Chen, and Ping Chen

Subjects
Thin film encapsulation, Materials science, Passivation, business.industry, Atomic and Molecular Physics, and Optics, Metal, Feature (computer vision), visual_art, visual_art.visual_art_medium, Optoelectronics, Cover (algebra), Physical and Theoretical Chemistry, business, Perovskite (structure)
Published
2019

36. Cover Feature: Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations (ChemPhysChem 19/2019)

Author

Mauro Bringas, Luciana Capece, Leandro E. Lombardi, Darío A. Estrin, and F. Javier Luque

Subjects
State model, Molecular dynamics, Reaction rate constant, Hemeprotein, Markov chain, Chemistry, Chemical physics, Feature (computer vision), Kinetics, Cover (algebra), Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics
Published
2019

37. Cover Feature: On‐Surface Synthesis and Spectroscopic Characterization of Laterally Extended Chevron Graphene Nanoribbons (ChemPhysChem 18/2019)

Author

Axel Enders, Jacob D. Teeter, Alexander Sinitskii, Paulo S. Costa, Percy Zahl, and Mohammad Mehdi Pour

Subjects
Surface (mathematics), Materials science, business.industry, Scanning tunneling spectroscopy, Atomic and Molecular Physics, and Optics, Characterization (materials science), law.invention, Feature (computer vision), law, Optoelectronics, Chevron (geology), Cover (algebra), Physical and Theoretical Chemistry, Scanning tunneling microscope, business, Graphene nanoribbons
Published
2019

40. Cover Feature: Strong Microheterogeneity in Novel Deep Eutectic Solvents (ChemPhysChem 14/2019)

Author

David Geller, Barbara Kirchner, Agilio A. H. Padua, Pablo B. Sánchez, Vahideh Alizadeh, and Friedrich Malberg

Subjects
chemistry.chemical_compound, Materials science, chemistry, Chemical physics, Feature (computer vision), Cover (algebra), Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics, Deep eutectic solvent, Eutectic system
Published
2019

41. Cover Feature: Reassessment of the Mechanisms of Thermal C−H Bond Activation of Methane by Cationic Magnesium Oxides: A Critical Evaluation of the Suitability of Different Density Functionals (ChemPhysChem 14/2019)

Author

Thomas Weiske, Helmut Schwarz, Yuxi Cai, Caiyun Geng, Xiaoli Sun, Jilai Li, and Tian Tian

Subjects
Reaction mechanism, Materials science, Magnesium, Cationic polymerization, chemistry.chemical_element, Quantum chemistry, Atomic and Molecular Physics, and Optics, Methane, chemistry.chemical_compound, chemistry, Feature (computer vision), Thermal, Physical chemistry, Cover (algebra), Physical and Theoretical Chemistry
Published
2019

43. Cover Feature: Tuning the Optical Properties of Sulfonylaniline Derivatives: Degeneracy Breaking of Benzene Orbitals and Linkage through Nodal Planes (ChemPhysChem 12/2019)

Author

Shoh Kudo, Hiroshi Katagiri, Nanami Hoshino, and Teruo Beppu

Subjects
Physics, Linkage (mechanical), Molecular physics, Atomic and Molecular Physics, and Optics, law.invention, chemistry.chemical_compound, chemistry, Atomic orbital, law, Feature (computer vision), Degeneracy (biology), Cover (algebra), Physical and Theoretical Chemistry, Benzene
Published
2019

45. Cover Feature: Reactivity of the Indenyl Radical (C9 H7 ) with Acetylene (C2 H2 ) and Vinylacetylene (C4 H4 ) (ChemPhysChem 11/2019)

Author

Bo Xu, Utuq Ablikim, Alexander M. Mebel, A. Hasan Howlader, Artem D. Oleinikov, Matthew B. Prendergast, Stanislaw F. Wnuk, Ralf I. Kaiser, Long Zhao, Valeriy N. Azyazov, Musahid Ahmed, and Wenchao Lu

Subjects
chemistry.chemical_compound, Acetylene, chemistry, Ab initio quantum chemistry methods, Feature (computer vision), Vinylacetylene, Cover (algebra), Reactivity (chemistry), Physical and Theoretical Chemistry, Mass spectrometry, Photochemistry, Atomic and Molecular Physics, and Optics
Published
2019

46. Cover Feature: Unconventional Approaches to Hydrogen Sorption Reactions: Non‐Thermal and Non‐Straightforward Thermally Driven Methods (ChemPhysChem 10/2019)

Author

Francois Aguey‐Zinsou, Fabrice Leardini, Roman Nevshupa, J. F. Fernandez, Carlos Sánchez, J.R. Ares, Esmeralda Muñoz-Cortés, I. J. Ferrer, and Vo Minh Huy Tran

Subjects
Hydrogen sorption, Hydrogen storage, Materials science, Chemical engineering, Feature (computer vision), Sonication, Thermal, Energy transformation, Cover (algebra), Physical and Theoretical Chemistry, Electrochemistry, Atomic and Molecular Physics, and Optics
Published
2019

47. Cover Feature: Kinetic Enhancement of Direct Hydrogenation of MgB 2 to Mg(BH 4 ) 2 upon Mechanical Milling with THF, MgH 2 , and/or Mg (ChemPhysChem 10/2019)

Author

Stephen Kim, Noemi Leick, Vitalie Stavila, Godwin Severa, James L. White, Cody Sugai, Craig M. Jensen, Thomas Gennett, and Madison B. Martinez

Subjects
chemistry.chemical_compound, Hydrogen storage, Materials science, chemistry, Chemical engineering, Feature (computer vision), Magnesium diboride, Cover (algebra), Mechanical milling, Physical and Theoretical Chemistry, Kinetic energy, Atomic and Molecular Physics, and Optics
Published
2019

50. Cover Feature: Wireless Coupling of Conducting Polymer Actuators with Light Emission (ChemPhysChem 7/2019)

Author

Cédric Ayela, Alexander Kuhn, Patrick Garrigue, Bhavana Gupta, Lin Zhang, Mariana C. Afonso, and Bertrand Goudeau

Subjects
Conductive polymer, Coupling, Materials science, business.industry, Smart material, Atomic and Molecular Physics, and Optics, Optoelectronics, Wireless, Bipolar electrochemistry, Cover (algebra), Light emission, Physical and Theoretical Chemistry, business, Actuator
Published
2019

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