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Year Number of Results
2001 1
2005 1
2007 1
2008 1
2009 1
2010 2
2011 1
2013 1
2014 2
2016 1
2017 1
2018 2
2019 1
2020 4
2022 2
2023 1
2024 2

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25 results

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Page 1
Hydration of Concrete: The First Steps.
Thissen P, Natzeck C, Giraudo N, Weidler P, Wöll C. Thissen P, et al. Chemistry. 2018 Jun 18;24(34):8603-8608. doi: 10.1002/chem.201705974. Epub 2018 May 24. Chemistry. 2018. PMID: 29644729
In order to understand this unexpected difference, the analysis of the spectroscopic data obtained was aided by a detailed, first-principles computational study employing density functional theory (DFT). ...
In order to understand this unexpected difference, the analysis of the spectroscopic data obtained was aided by a detailed, first-pri …
Discovering Intermetallics Through Synthesis, Computation, and Data-Driven Analysis.
Lotfi S, Brgoch J. Lotfi S, et al. Chemistry. 2020 Jul 17;26(40):8689-8697. doi: 10.1002/chem.202000742. Epub 2020 May 26. Chemistry. 2020. PMID: 32187757 Review.
In this Minireview, new approaches that build on the traditional methods for materials synthesis and characterization are discussed with a specific focus on realizing novel intermetallics. Indeed, advances in the computational modeling of solids using density functional th …
In this Minireview, new approaches that build on the traditional methods for materials synthesis and characterization are discussed with a s …
Photocatalytic Ketyl Radical Initiated Cketyl -Csp2 /Csp3 Coupling on ZnIn2 S4.
Han C, Han G, Habibur Rahman M, Mannodi-Kanakkithodi A, Sun Y. Han C, et al. Chemistry. 2023 Jun 13;29(33):e202203785. doi: 10.1002/chem.202203785. Epub 2023 May 2. Chemistry. 2023. PMID: 37029911
This work demonstrates that a wide range of industrially important chemicals, including substituted chromanes and tertiary alcohols, can be produced on ZnIn(2) S(4) under visible light irradiation through intramolecular cyclization (C(ketyl) -C(sp2) ) and intermolecular cross-cou …
This work demonstrates that a wide range of industrially important chemicals, including substituted chromanes and tertiary alcohols, can be …
Self-Assembly of Proteins: Towards Supramolecular Materials.
Yang L, Liu A, Cao S, Putri RM, Jonkheijm P, Cornelissen JJ. Yang L, et al. Chemistry. 2016 Oct 24;22(44):15570-15582. doi: 10.1002/chem.201601943. Epub 2016 Aug 18. Chemistry. 2016. PMID: 27535817
The discussions are focused on design strategies for self-assembling proteins, including protein fusion, chemical conjugation, supramolecular, and computational-aided de novo design....
The discussions are focused on design strategies for self-assembling proteins, including protein fusion, chemical conjugation, supramolecula …
The Valence Orbitals of the Alkaline-Earth Atoms.
Fernández I, Holzmann N, Frenking G. Fernández I, et al. Chemistry. 2020 Nov 6;26(62):14194-14210. doi: 10.1002/chem.202002986. Epub 2020 Sep 29. Chemistry. 2020. PMID: 32666598 Free PMC article.
Controlled Modification of Axial Coordination for Transition-Metal Single-Atom Electrocatalyst.
Liu X, Liu Y, Yang W, Feng X, Wang B. Liu X, et al. Chemistry. 2022 Oct 21;28(59):e202201471. doi: 10.1002/chem.202201471. Epub 2022 Aug 18. Chemistry. 2022. PMID: 35707987
Single-atom catalysts (SACs) have emerged as a new frontier in areas such as electrocatalysis, photocatalysis, and enzymatic catalysis. Aided by recent advances in the synthetic methodologies of nanomaterials, atomic characterization technologies, and theoretical calculati …
Single-atom catalysts (SACs) have emerged as a new frontier in areas such as electrocatalysis, photocatalysis, and enzymatic catalysis. A …
Red/NIR Thermally Activated Delayed Fluorescence from Aza-BODIPYs.
Avellanal-Zaballa E, Prieto-Castañeda A, García-Garrido F, Agarrabeitia AR, Rebollar E, Bañuelos J, García-Moreno I, Ortiz MJ. Avellanal-Zaballa E, et al. Chemistry. 2020 Dec 4;26(68):16080-16088. doi: 10.1002/chem.202002916. Epub 2020 Oct 29. Chemistry. 2020. PMID: 32721057
Delayed emission from these architectures is recorded in the red spectral region (695-735 nm) with lifetimes longer than 100 mus in aerated solutions at room temperature. The computational-aided photophysical study under mild and hard irradiation regimes disclose th …
Delayed emission from these architectures is recorded in the red spectral region (695-735 nm) with lifetimes longer than 100 mus in aerated …
The Mechanism of the Intramolecular Hydrocarbyl Metathesis within a Planar Triruthenium Cluster: Combining Core Flexibility with Hydride Mobility.
Castillo CE, Algarra AG. Castillo CE, et al. Chemistry. 2020 Nov 2;26(61):13880-13889. doi: 10.1002/chem.202001539. Epub 2020 Sep 28. Chemistry. 2020. PMID: 32476172
While most of the existing homogeneous catalysts are mononuclear, knowledge of the behaviour of polynuclear species is much more limited. By using computational methods, here we shed light into the mechanistic details of the thermally-induced isomerization of Cp*(3) Ru(3) …
While most of the existing homogeneous catalysts are mononuclear, knowledge of the behaviour of polynuclear species is much more limited. By …
Improved cyclodextrin-based receptors for camptothecin by inverse virtual screening.
Steffen A, Thiele C, Tietze S, Strassnig C, Kämper A, Lengauer T, Wenz G, Apostolakis J. Steffen A, et al. Chemistry. 2007;13(24):6801-9. doi: 10.1002/chem.200700661. Chemistry. 2007. PMID: 17610225
We report the computer-aided optimization of a synthetic receptor for a given guest molecule, based on inverse virtual screening of receptor libraries. ...
We report the computer-aided optimization of a synthetic receptor for a given guest molecule, based on inverse virtual screeni …
25 results