Results 31 to 40 of about 23,049 (233)
A Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-Bonds
The Journal of Physical Chemistry A, 2020 A conceptual DFT study of the dissociation of anionic and neutral phosphonate dimers has been carried out. In addition, the dianion complexes have been studied in the presence of two solvents, water and tetrahydrofuran. The dissociation of the dianion complexes in the gas phase and in solution present a maximum along the reaction coordinate that is not
Luis Miguel Azofra +2 more
openaire +5 more sources
Advanced Functional Materials, EarlyView.This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger +11 more
wiley +1 more source
Non-associative Deformations of Geometry in Double Field Theory [PDF]
, 2014 Non-geometric string backgrounds were proposed to be related to a non-associative deformation of the space-time geometry. In the flux formulation of double field theory (DFT), the structure of mathematically possible non-associative deformations is ...
Blumenhagen, Ralph +4 more
core +4 more sources
Molecular quantum similarity using conceptual DFT descriptors
Journal of Chemical Sciences, 2005 This paper reports a Molecular Quantum Similarity study for a set of congeneric steroid molecules, using as basic similarity descriptors electron density ρ(r), shape function σ(r), the Fukui functions f+(r) and f−(r) and local softness s+(r) and s−(r).
Patrick Bultinck, Ramon Carbó-Dorca
openaire +2 more sources
Advanced Functional Materials, EarlyView.Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler +10 more
wiley +1 more source
Electroactive Metal–Organic Frameworks for Electrocatalysis
Advanced Functional Materials, EarlyView.Electrocatalysis is crucial in sustainable energy conversion as it enables efficient chemical transformations. The review discusses how metal–organic frameworks can revolutionize this field by offering tailorable structures and active site tunability, enabling efficient and selective electrocatalytic processes.
Irena Senkovska +7 more
wiley +1 more source
First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs [PDF]
, 2012 Electronic structure calculations have emerged as a key contributor in modern heterogeneous catalysis research, though their application in chemical reaction engineering remains largely limited to academia.
Reuter, Karsten +2 more
core +1 more source
Photoswitching Conduction in Framework Materials
Advanced Functional Materials, EarlyView.This mini‐review summarizes recent advances in state‐of‐the‐art proton and electron conduction in framework materials that can be remotely and reversibly switched on and off by light. It discusses the various photoswitching conduction mechanisms and the strategies employed to enhance photoswitched conductivity.
Helmy Pacheco Hernandez +4 more
wiley +1 more source
Double Field Theory on Group Manifolds in a Nutshell
, 2017 We give a brief overview of the current status of Double Field Theory on Group Manifolds (DFTWZW). Therefore, we start by reviewing some basic notions known from Double Field Theory (DFT) and show how they extend/generalize into the framework of Double ...
Blumenhagen, Ralph +3 more
core +1 more source
Vibrational fingerprint of the absorption properties of UiO-type MOF materials [PDF]
, 2016 The absorption properties of UiO-type metal-organic frameworks are computed using TD-DFT simulations on the organic linkers. A set of nine isoreticular structures, including the UiO-66 and UiO-67 materials and functionalized variants, are examined.
Hemelsoet, Karen +6 more
core +1 more source