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Quantum chemical study of molecular properties of small branched-chain amino acids in water.
Amino Acids
January 2025
Faculty of Natural Sciences, University of SS Cyril and Methodius, 91701, Trnava, Slovakia.
Four aliphatic amino acids-α-aminobutyric acid (AABA), β-aminobutyric acid (BABA), α-aminoisobutyric acid (AAIBA) and β-aminoisobutyric acid (BAIBA) were investigated in water as a solvent by two quantum chemical methods. B3LYP hybrid version of DFT was used for geometry optimization and a full vibrational analysis of neutral molecules, their cations and anions in the canonical and zwitterionic forms (6 forms for each species). Ab initio DLPNO-CCSD(T) method was applied in the geometry pre-optimized by B3LYP.
View Article and Find Full Text PDFQuantum Chemical Studies of Bendamustine and Melphalan in Water as Antiblood Cancer Agents.
ACS Omega
December 2024
Faculty of Health Science, University of Ss. Cyril and Methodius, 91701 Trnava, Slovakia.
Article Synopsis
- The study used a hybrid B3LYP version of Density Functional Theory to analyze the properties of mustard-type cancer drugs, melphalan and bendamustine, in water, focusing on their geometry, vibrational characteristics, and various electrical properties.
- Findings showed that these drugs have low ionization energies, indicating significant antioxidant potential, with melphalan's zwitterionic form being more stable in water compared to bendamustine's.
- Advanced calculations using the DLPNO-CCSD(T) method confirmed that the canonical form of bendamustine is more stable in water than its zwitterionic counterpart, along with noting particularly high dipole moments for some structures.
Assessment of electron-proton correlation functionals for vibrational spectra of shared-proton systems by constrained nuclear-electronic orbital density functional theory.
J Chem Phys
December 2024
Center for Advanced Materials Research, Beijing Normal University, Zhuhai 519087, China.
Proton transfer plays a crucial role in various chemical and biological processes. A major theoretical challenge in simulating proton transfer arises from the quantum nature of the proton. The constrained nuclear-electronic orbital (CNEO) framework was recently developed to efficiently and accurately account for nuclear quantum effects, particularly quantum nuclear delocalization effects, in quantum chemistry calculations and molecular dynamics simulations.
View Article and Find Full Text PDFSingle-Atom Pt Anchored Polyoxometalate as Electron-Proton Shuttle for Efficient Photoreduction of CO to CH Catalyzed by NiCo Layered Doubled Hydroxide.
Small
January 2025
State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing, 100029, P. R. China.
The crucial role of active hydrogen (H*) in photocatalytic CO methanation has long been overlooked, although recently, accelerating proton-coupled electron transfer (PCET) processes to enhance CH productivity and selectivity has garnered significant attention. Herein, a single-atom Pt-anchored HPMoO (Pt-PMo) is applied as an efficient proton-electron shuttle to facilitate the photocatalytic performance of NiCo layered double hydroxide (NiCo-LDH). The resultant Pt-PMo@NiCo-LDH exhibited superior CH productivity (723 µmol g h) with CH selectivity of 82.
View Article and Find Full Text PDFEnhanced biofilm-dependent biogas upgrading from waste activated sludge fermentation liquor in microbial electrolysis cells.
Water Res
January 2025
State Key Laboratory of Pollution Control and Resources Reuse, School of Environmental Science and Engineering, Tongji University, Shanghai 200092, PR China. Electronic address:
Article Synopsis
- The study showed that Fe-NC cathodes from metal-organic frameworks significantly boosted methane production in a system treating waste activated sludge.
- Fe-NC exhibited excellent properties with a large surface area and enhanced electrochemical performance compared to traditional carbon felt materials.
- The findings suggest that Fe-NC improves the microbial processes involved in methane generation, presenting a promising approach for advancing waste-to-energy techniques in wastewater treatment.
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