Results 91 to 100 of about 166,181 (310)

CO₂@C₈₄: DFT Calculations of Structure and Energetics

Inorganics
Encapsulations of carbon dioxide into D2(22)-C84 and D2d(23)-C84 fullerenes are evaluated. The encapsulation energy is computed with the DFT M06-2X/6-31+G* approach corrected for the basis set superposition error evaluated by the counterpoise method. The
Zdeněk Slanina, Filip Uhlík, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz   +4 more
doaj   +1 more source

Selective Benzene Capture by Metal‐Organic Frameworks

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
Metal‐organic frameworks (MOFs) hold significant potential for capturing benzene from air emissions and hydrocarbon mixtures in liquid phases. This capability stems from their precisely engineered structures, versatile chemistries, and diverse binding interactions.
Zongsu Han, Ankit Mondal, Jiatong Huo, Yihao Yang, Hong‐Cai Zhou   +4 more
wiley   +1 more source

Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao, Christian Weinberger, Jakob Steube, Matthias Bauer, Martin Brehm, Michael Tiemann   +5 more
wiley   +1 more source

DFT Calculations on Heterocyclacenes

, 2016
Two different types of cyclacenes utilizing eight-membered or six-membered rings containing divalent sulfur and nitrogen atoms have been investigated by theoretical means with respect to their geometries and relative energies using DFT calculations.
Rolf Gleiter (1457044), Stefan C. Kornmayer (2394463), Birgit Esser (1966300)   +2 more
core   +1 more source

jc14269/Dataset-Multilevel-quantum-mechanical-calculations: Dataset-Multilevel-quantum-mechanical-calculations

, 2023
<p>This release contains a dataset of structures used in multilevel quantum calculations for the methanol to dimethyl ether reaction. This hybrid method combines density functional theory, with dispersion corrections (DFT-D3), for the full periodic
jc14269
core   +1 more source

N NMR, and DFT Calculations [PDF]

, 2020
We report on syntheses, characterisation by nuclear magnetic resonance (NMR) spectroscopy, X‐ray diffraction (XRD) measurements, and density functional theory (DFT) calculations of electronic/molecular structure and NMR chemical shifts of complexes of Bi(
Oleg. N. Antzutkin, Bipul Sarma, Antzutkin, Oleg. N., Anna‐Carin Larsson, Gowda, Vasantha, Lantto, Perttu, Perttu Lantto, Larsson, Anna-Carin, Sarma, Bipul, Vasantha Gowda   +9 more
core   +1 more source

Electroactive Metal–Organic Frameworks for Electrocatalysis

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
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, Yutong Luo, Ruyan Zhao, Jianjun Zhang, Mingchao Wang, Xinliang Feng, Eike Brunner, Stefan Kaskel   +7 more
wiley   +1 more source

DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn–Sham Response Methods

, 2018
Intermolecular interaction energies have been calculated by symmetry-adapted perturbation theory based on density functional theory monomer properties (DFT-SAPT) employing response functions from time-dependent exact-exchange (TDEXX) kernels.
Andreas Heßelmann (1901773)
core   +1 more source

Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions

Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.
Porphyrin core metalation in indium‑oxo SURMOFs enables systematic tuning of band edge positions without altering the crystal structure. First‑principles calculations reveal type‑I and type‑II heterostructures as well as multi‑junction energy cascades, establishing a modular strategy for exciton funneling and charge separation in optoelectronic ...
Puja Singhvi, Nina Vankova, Thomas Heine
wiley   +1 more source

DFT CALCULATION OF THE STRUCTURE OF COPPER COMPLEXES

Вестник Тверского государственного университета. Серия: Химия, 2022
DFT расчёт структуры комплексов меди (II) c лигандами различной химической природы (ацетат-анион, хлорид-анион, N,N- диэтилэтилендиамин) проведён с использованием базисов LACV3P**++, LACVP**++, def2-SVPD и гибридных функционалов B3LYP-D3, M05-2XD3, M06-D3, M06-2X-D3, M08-HX, PW6B95-D3.
openaire   +1 more source