Fachzeitschriften

ChemPhysChem

Artikel

Broad‐Spectrum Diffusion Coefficient Measurements via Surface Plasmon Resonance: From Thermodynamics to Protein Conformational Disorders

von Giuseppe Stefano et al.

· 27.08.2025

Recent advancements in surface plasmon resonance protocols and simulations have enhanced the measurement and prediction of diffusion coefficients (D) for chemical species in microfluidic channels. These developments enable precise determination of D...

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Study on the Factors Affecting the H‐Donating Abilities of α‐CH Bonds in Cyclohexane Derivatives

von Yan‐Hua Fu et al.

· 27.08.2025

H Bonds in Cyclohexane Derivatives"/> The factors that govern H-donating ability of α-CH bonds of the mono- and di-substituted cyclohexane derivatives were discussed in detail, including electronic effect (inductive, conjugation and hyperconjugatio...

Artikel

Biogenic Growth of Magnetic Retrievable Ca4Fe9O17 Anchored on Rice Husk Biochar for Methylene Blue Degradation through Persulfate Activation

von Gurkaran Singh et al.

· 27.08.2025

Methylene blue dye degradation using Ca₄Fe₉O₁₇/biochar nanocomposite through persulfate activation. The presence of dyes in wastewater has gained significant attention due to rapid industrialization. Methylene blue (MB) is a widely used cationic dy...

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Structural, Magnetic, and Optical Properties of Sol–Gel Synthesized Fe‐Doped NiO Nanoparticles with Tunable Fluorescence Toward Acridine Orange

von Krishnendu Ghorui et al.

· 27.08.2025

Sol–gel synthesized Fe-doped NiO nanoparticles show tunable size, magnetism, and fluorescence. Enhanced emission of acridine orange, a common cell staining dye, highlights its utility in nanostructured bioimaging and optoelectronic platforms. Iron-...

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Quantitative Nuclear Magnetic Resonance Spectroscopy with Overhauser Dynamic Nuclear Polarization

von Johnnie Phuong et al.

· 27.08.2025

Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for process monitoring. However, the quantitative analysis of highly diluted components or of components in small sample volumes is difficult with this analytical method due to its i...

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Spin‐Crossover in a Dinuclear Iron(II) Complex on Highly Oriented Pyrolytic Graphite: An X‐Ray Absorption Spectroscopy Study

von Marcel Walter et al.

· 27.08.2025

This study investigates a spin-crossover dinuclear Fe(II) complex deposited as a thin film under ultrahigh-vacuum conditions by a pulsed layer injection technique. Its temperature-dependent switching behavior, light-induced excited spin-state trappi...

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Targeted Delivery of Lidocaine in Breast Cancer Cells via Zeolitic Imidazolate Framework‐8 Nanoparticles

von Nicola di et al.

· 27.08.2025

Drug repositioning of lidocaine from local anesthetic to theranostic agent for breast cancer cells is enhanced by its encapsulation inside ZIF-8 metal–organic framework. The aim of this article is to use zeolitic imidazolate framework-8 (ZIF-8) met...

Artikel

Nanofibrous Interlayers with Ultrafine Decoration of Titanium Oxide to Intercept Lithium Polysulfides in Lithium–Sulfur Batteries

von Ali Ansari et al.

· 27.08.2025

This is a study on developing interlayers to address the redox shuttling of lithium polysulfides (LiPSs) in lithium-sulfur batteries. Carbon nanofiber mats with ultrafine decoration of titanium oxide (CNF-TiO₂) and stabilized polyacrylonitrile-TiO₂ ...

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Development of Water‐Dispersible CuS Nanoparticles for Chemo–Photothermal Therapy and Photoacoustic Application

von Sonali Gupta et al.

· 27.08.2025

Water-dispersible CuS nanoparticles are developed by the soft chemical approach using phosphorylethanolamine as a surface passivation agent for chemo–photothermal therapy and photoacoustic application. Photothermal therapy (PTT) is a promising trea...

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Exploring the Reaction Mechanisms and Kinetics of NH2 Radical with Singlet and Triplet O2 Molecules: Implications for Modeling Ammonia Oxidation

von Xiaoyang Lei et al.

· 27.08.2025

The temperature- and pressure-dependent rate constants of NH₂ + ¹O₂ reaction are investigated theoretically for the first time. The importance of the calculated reactions for the ignition delay time of ammonia and the consumption pathways of NH₂ rad...

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Understanding the CO2 Activation and Hydrogenation Mechanism on MXene under Electrochemical Conditions

von Yue Xu et al.

· 27.08.2025

Ab initio molecular dynamics simulations show water molecules enhance CO₂ charge transfer, promoting activation and adsorption on Mo₂C MX. Initial hydrogenation prefers to occur on oxygen rather than carbon. Alkali cations stabilize CO₂ and reaction...

Artikel

Planar Tetracoordinate Fluorine in Binary Clusters

von Kangkan Sarmah et al.

· 27.08.2025

Planar tetracoordinate fluorine atoms in binary M₄F₄ ⁻ (M = Li, Na) clusters have been predicted using quantum chemical methods. Planar tetracoordinate fluorine (ptF) species are rare and exotic due to the extreme electronegativity of fluorine. Her...

Artikel

Volcano‐like Activity Trends in Au@Pd Catalysts: The Role of Pd Loading and Nanoparticle Size

von Adriano H. et al.

· 27.08.2025

The catalytic activity of gold in benzyl alcohol oxidation is enhanced by adding palladium, as long as it remains on the surface in a core-shell configuration. Palladium migration to the gold core (alloy formation) decreases activity, as shown by th...

Artikel

Achieving Multimodal and Multicolor Luminescence in LaAlO3:Pr3+, Gd3+ via Trap Engineering and Energy Transfer

von Nimai Pathak et al.

· 27.08.2025

A single LaAlO₃:Pr³ ⁺, Gd³ ⁺ phosphor exhibits penta-modal luminescence (down-conversion luminescence, up-conversion luminescence, persistent luminescence, optically stimulated luminescence, and thermally stimulated luminescence) across ultraviolet–...

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Surface Characterization of N‐Heterocyclic Carbenes on Gold and Silver: Exploring Distinct Crystalline Facets

von Sayantan Mahapatra et al.

· 27.08.2025

This study investigates the self-assembly of N-heterocyclic carbenes (NHCs) on gold and silver substrates with different crystalline facets. A marked difference in assembly is observed when transitioning from (111) to (100) facets. Additionally, sur...

Artikel

Structure Formation in the Wetting Layer of a Carbonyl‐Functionalized Ionic Liquid on Au(111): How to Control the Functional Group?

von Lukas Knörr et al.

· 27.08.2025

Understanding how functional groups influence ionic liquid adsorption is key to optimizing SCILL catalyst interfaces. Using IRAS, STM, DFT, and MD, we studied [5-oxo-C6C1Im][NTf₂] on Au(111). Temperature and coverage determine whether the cations li...

Artikel

Pushing the Boundaries of Pnictogen‐Bonding Organocatalysis: A Clash of Sb(III) versus Bi(III)

von Jyoti Sharma et al.

· 27.08.2025

Tri-aryl-substituted bismuth(III) complexes exhibit superior anion (Cl⁻) binding affinity and perform as a better organocatalysts as compared to their antimony analogues. Additionally, the impact of increasing fluoride substitutions on the aryl grou...

Artikel

Doping of Silver Atom Enhances the Fluorescence Intensity in Glutathione Functionalized Gold Nanoclusters

von Shagun Sharma et al.

· 27.08.2025

Silver atom doping to glutathione-protected gold nanoclusters substantially increases the photoluminescence intensity, while preserving the microenvironment and the surface reactivity. The higher amount of gold atom on the surface of the nanocluster...

Artikel

Front Cover: Nanofibrous Interlayers with Ultrafine Decoration of Titanium Oxide to Intercept Lithium Polysulfides in Lithium–Sulfur Batteries (ChemPhysChem 16/2025)

von Ali Ansari et al.

· 27.08.2025

The Front Cover demonstrates how a lightweight, electrospun nanofiber “interlayer” packed with nano TiO₂ particles can act as an effective adsorbant, intercepting troublesome lithium polysulfides that normally shuttle back and forth and cause capaci...

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Cover Feature: Porphyrin–Peptide Conjugates: Functional Self‐Assembled Nanomaterials for Biomedical and Energy Conversion Applications (ChemPhysChem 16/2025)

von Sowbhick Patra et al.

· 27.08.2025

The Cover Feature shows sunlight as a symbol of the energy conversion capabilities of the porphyrin–peptide system and its versatile applications in energy transformation, artificial photosynthesis, and biomedical fields. The illustration offers a s...

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Understanding the Active Site Structures and Achieving Catalytic Activity Tuning of Atomically Dispersed FeN4 Sites for Oxygen Reduction Reaction

von Jiayi Xu et al.

· 27.08.2025

This review summarizes the recent advances regarding FeNC catalyst for oxygen reduction reaction (ORR). The fundamental aspects regarding active site structures, reaction mechanisms, as well as catalytic activity tuning, are discussed. Future dire...

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Porphyrin–Peptide Conjugates: Functional Self‐Assembled Nanomaterials for Biomedical and Energy Conversion Applications

von Sowbhick Patra et al.

· 27.08.2025

This review focuses on porphyrin–peptide conjugates, which integrate the light-harvesting ability of porphyrins with the structural versatility of peptides. Herein, recent developments in their design is summarized and their growing potential in bio...

Artikel

Does the Presence of Sigma Holes Affect the Way Neutral Ligands Attach to a Halonium Cation?

von Mariusz Michalczyk

· 01.09.2025

When HCN ligands are attached to the halonium cation, where would they be bonded? Does the σ-hole steer the trajectory of interaction? The cases of single and double σ-hole halonium cations are considered. This study explores the fundamental nature...

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Recent Progress on CoP as Anodes for Metal–Ion Batteries

von Hongsheng Jiang et al.

· 01.09.2025

This article provides a synopsis of the most recent advancements in cobalt-based phosphide (CoP) anode materials for alkali metal–ion batteries (including lithium–ion batteries, sodium–ion batteries and potassium-ion batteries). The text provides a ...

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3D‐Printed Fe‐Ni Porous Framework Structures for Efficient and Recyclable Degradation of Azo Dyes in Wastewater

von Li Ma et al.

· 01.09.2025

The co-catalysis of iron-nickel bimetals can not only achieve the complete degradation of organic pollutants but also continue to be recycled. The introduction of Ni enhances the reducibility of the 3D Fe₅₀Ni₅₀ catalyst surface, promotes electron tr...

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Correlating Metal Spin Electron with CO Adsorption in Single‐Atom Catalysts: A Theoretical Investigation

von Juanjuan Wang et al.

· 01.09.2025

The electron spin state significantly influences the adsorption energy and orbital interactions of intermediates on metal single-atom catalysts. The splitting degree of d–σ interaction determines bond strength, and d–π* interaction influences the bo...

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Trivalent Rare Earth Adsorption at Phosphonic Acid Monolayers

von Srikanth Nayak et al.

· 01.09.2025

This study explores neodymium (Nd) adsorption on Langmuir monolayers of octadecylphosphonic acid (ODPA) at the air/water interface. Using sum frequency generation spectroscopy and X-ray fluorescence near total reflection, how Nd ions enhance ODPA de...

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Molecular Dynamics Analysis of Adhesion and Debonding Properties of Water‐Bearing and Non‐Water‐Bearing Shale Minerals

von Mengru Hou et al.

· 27.08.2025

We selected crystal models of three representative shale minerals and amorphous cells of water molecules to construct the water/mineral interface system. Molecular dynamics was used to study the interaction of different shale mineral interfacial sys...

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Impact of Intrinsic Hydrophobicity of Bile Salts on the Inhibition of Temperature‐Induced Aggregation of Bovine Serum Albumin

von Rahul Yadav et al.

· 27.08.2025

Herein, the effect of intrinsic hydrophobicity of three bile salts in modulating the temperature-induced aggregation of bovine serum albumin (BSA) is investigated. Sodium deoxycholate, being the most hydrophobic among the series, emerges as a potent...

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Exploring the Helical Structure of Ethylene Oxides: Beyond Steric and Related Effects

von Matheus P.

· 27.08.2025

A helical structure in ethylene oxides begins to emerge early as the chain length increases in solution. This formation is facilitated by the attenuation of dipolar repulsion and stabilization of dipoles. However, it is primarily driven by hyperconj...

$Effect of Microsolvation on Nonstatistical Behavior of HO3•$\text{HO}_{3}^{\cdot}$$

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Effect of Microsolvation on Nonstatistical Behavior of HO3•$\text{HO}_{3}^{\cdot}$

von Philips Kumar et al.

· 25.08.2025

$Effect of Microsolvation on Nonstatistical Behavior of HO3•$\text{HO}_{3}^{\cdot}$$

In the present work, how the non-Rice–Ramsperger–Kassel–Marcus (RRKM) effect evolves in going from gas-phase HO3•$\text{HO}_{3}^{\cdot}$ to microsolvated HO3•$\text{HO}_{3}^{\cdot}$ is investigated. These investigations reveal that as the number of ...

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Insights into Halogen Atom Effects on Donor–Acceptor Complexes in Organic Solar Cells: A Density Functional Theory Study on Quinoxylated Donors Family

von Alessandro Romo‐Gutiérrez et al.

· 25.08.2025

An exhaustive study on quinoxaline-based donor materials complexed with efficient acceptors in organic solar cells is performed. Density functional theory reveals interactions between PBQX (X = 5-F, 6-F, 5-Cl, 5-Br, 6-Cl, 6-Br) and Y6/BTP-4Br, showi...

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From Anti‐Van't Hoff Le Bel Molecules of C6NH to Astronomically Relevant and Experimentally Known and Unknown Carbenes

von Shilpa Shajan et al.

· 25.08.2025

Molecules with a planar tetracoordinate carbon atom serve as reactive intermediates for carbenes. While isomer 2 has been identified in the laboratory, isomer 5 remains elusive to date. Here, four stationary points with a planar tetracoordinate car...

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Unraveling Ratiometric Chemiluminescence Probe: Theoretical Insights into pH Modulation, Luminescence Dynamics, and Energy Transfer Mechanisms

von Shuangqi Pi et al.

· 25.08.2025

The working mechanism of a specific pH-responsive luminescence probe, Ratio-pHCL-1, is studied using density functional theory and Marcus theory. The study reveals a three-stage mechanism involving pH-driven structural changes, gradually reversible ...

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Proton Exchange Between 3,6‐Di‐Tert‐Butyl‐2‐Hydroxyphenoxyl and Dicarboxylic Acids Studied by Electron Spin Resonance Spectroscopy and Density Functional Theory Calculations

von Sergey Nikolskiy et al.

· 21.08.2025

The cover illustration depicts the intermolecular proton exchange reaction between 3,6-di-tert-butyl-2-hydroxyphenoxyl (Rad) and dicarboxylic acids, highlighting key molecules and interactions. Radical's hydroxyl group interacts with oxalic acid in ...

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Bill Jencks’ Model for Lifetime Enforced Changes in Reaction Mechanism: A Legacy for Physical Organic Chemistry

von John P.

· 21.08.2025

The theoretical rationale is presented for changes in reaction mechanism that are enforced by intermediate lifetimes, with an emphasis on the carbocation intermediates of nucleophilic substitution at aliphatic carbon. This powerful model is accessib...

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Machine Learning Study of Methane Activation by O‐Centered Radicals over Metal Oxide Clusters

von Ying Xu et al.

· 18.08.2025

Only two physically interpretable descriptors—unpaired spin density (UPSD) and local charge (Q _L)—are sufficient to quantitatively describe more than 100 experimental rate constants of methane activation by oxygen-centered radicals over metal oxide ...

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Structure and Dynamics of Water and Ions at Quartz (101) and (001) Surfaces under Applied Electric Fields from Molecular Simulations

von Pauline G. et al.

· 14.08.2025

Molecular dynamics simulations reveal how electric fields alter ion and water dynamics at quartz (101) and (001) surfaces. The field's direction dictates the response: parallel fields enhance ion drift mobility, while perpendicular fields reorganize...

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Mesophase Properties and Molecular Order of Shape Anisometrically Divergent Thiophene Mesogens

von Bathini Veeraprakash et al.

· 13.08.2025

2D separated local field NMR offered structural and orientational information of shape anisometrically variant thiophene mesogens in nematic and smectic C mesophases, enabling to map the precise orientational constraints of thiophene in the mesogeni...

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Artificial Intelligence‐Driven Optimization of Gaussian Orbital Expansions via Evolutionary Computing: Applications to Confined Atoms and Molecules

von Victor García et al.

· 13.08.2025

Gaussian orbital expansions are optimized using artificial intelligence-based evolutionary computing for confined atomic and molecular systems. The method enables accurate Gaussian basis sets adapted to spatial confinement and extends naturally to s...

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Oxygen‐Vacancy‐Driven Persistent Luminescence in Mn2+‐Doped MgGeO3: Insights from X‐Ray Absorption Fine Structure Spectroscopy

von Sherry Cao et al.

· 13.08.2025

X-ray absorption fine structure (XAFS) spectroscopy data obtained using an in-house spectrometer (Lab-XAFS) are shown to be comparable to synchrotron measurements. Lab-XAFS is then used to investigate the role of oxygen vacancies surrounding Ge and ...

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Simplification of the Fermi–Löwdin Self‐Interaction Correction Method for Efficient Self‐Interaction‐Free Density Functional Calculations

von Selim Romero et al.

· 12.08.2025

Many failures of density functional approximations are attributed to the self-interaction error. A simplified one-electron self-interaction correction (SIC) scheme is proposed to expedite the SIC calculations. Applications show that for a wide range...

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Plasmonics for Chemical Transformation: From Fundamentals to the Cutting‐Edge Applications

von Dev Kumar et al.

· 12.08.2025

This review highlights recent advances in plasmonic nanostructures for sustainable catalysis, focusing on localized surface plasmon resonance-driven processes like CO₂ reduction and hydrogenation. It explores hot carrier effects, chiral plasmonics, ...

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Conservation of the Total Order of the Axial SiSi and N → Si Bonds in Oligosilanylsilatranes

von Elena F. et al.

· 12.08.2025

Si and N → Si Bonds in Oligosilanylsilatranes"/> Total bond order (the sum of inversely related b _SiSi and b _N → Si bond orders) in oligo-silanylsilatranes is constant and equal to unity unequivocally proving 3c-4e character of the N → SiSi bond a...

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2D Piezoelectric Covalent Organic Frameworks: Construction, Characterization, and Potential Applications

von Qianfeng Gu et al.

· 12.08.2025

This review explores the fundamental principles of piezoelectricity, construction techniques, the characterization of unique properties, and the burgeoning applications of 2D p-COFs in mechanical-to-electrical energy conversion, catalysis, and sensi...

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Probing Facet Specific Interaction of 2‐Propanol and CoFe2O4 at Near‐Ambient Conditions

von Anupam Bera et al.

· 11.08.2025

This study examines the importance of hydroxyl groups from pre-adsorbed water and the various facets of CoFe₂O₄ surfaces in 2-propanol adsorption under near-ambient conditions. Second-order nonlinear vibrational sum frequency spectroscopy and ab ini...

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Influence of Doping on Electrical and Optical Properties of Conductive Polypyrrole‐Co‐Poly(pyrrole‐3‐Carboxylic Acid) Copolymer

von Adam Mizera et al.

· 06.08.2025

Herein, the results of a study on the electron structure and optical properties of doped polypyrrole-co-poly(pyrrole-3-carboxylic acid) copolymers are studied. The doping process leads to an increase in the number of charge carriers in the studied c...

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Synthesis and Structure of Novel Pyrimidine‐Thioethers: Structural Effects on Reactivity along with an Unpredicted Dimethylamination Reaction

von Inês C. et al.

· 04.08.2025

When applying the Buchwald–Hartwig approach to synthesize aminopyrimidine-arylsulfide conjugates designed to inhibit trypanothione reductase, a key enzyme in the redox pathway of trypanosomatids, we witnessed that reactivity and regioselectivity dep...

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UV–Vis Spectra of Carbonic Acid: Rationalizing Experimental Redshifts between Monomer and Bulk based on (H2CO3)n Calculations

von Dennis F. et al.

· 04.08.2025

In bulk carbonic acid (e.g., in interstellar icy dust grains) cluster formation produces two distinct UV-Vis spectral features redshifted by ≈2 eV (25 nm) and by ≈5 eV (80 nm) compared to gas phase single molecule carbonic acid 's adiabatic ionizati...

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Alcoholic Compounds–Physical Properties and Classification Categories, Including Monohydric, Dihydric, Polyhydric and Carbohydrate Derivatives

von Stefan Spange et al.

· 04.08.2025

The refractive index, static electric constant, and E _T(30) polarity of monohydric and polyhydric alcohols, as well as carbohydrates, are determined by the complex interplay between the concentrations of CH and COH bonds. Correlation of the refrac...

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Unveiling the Structural Evolution of Europium‐Doped Boron Clusters: From Half Sandwich to a Novel 22‐Coordinate Molecular Drum

von Sha Guo et al.

· 04.08.2025

This study elucidates the distinct structural evolution of Eu-doped boron clusters, progressing from planar to half-sandwich and finally to tubular/drum-like configurations. Notably, EuB₂₂ exhibits a record coordination number (CN = 22) in lanthanid...

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Accurate and Rapid Ranking of Protein–Ligand Binding Affinities Using Density Matrix Fragmentation and Physics‐Informed Machine Learning Dispersion Potentials

von Ka Un et al.

· 04.08.2025

Two efficient methods, generalized many-body expansion for building density matrices (GMBE-DM) and D3-ML, are introduced for ranking protein–ligand binding affinities. GMBE-DM delivers quantum-accurate results within minutes, while D3-ML achieves ev...

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Recent Advances in Covalent Organic Frameworks for Lithium–Sulfur Batteries: Applications in Cathodes and Separators

von Yang‐Jie Wang et al.

· 28.07.2025

This review highlights state-of-the-art covalent organic frameworks-based materials for lithium–sulfur batteries, focusing on their design (pore structure, functionality, conductivity, and stability) to mitigate polysulfide shuttling, enhance sulfur...

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Self‐Organization of 2D and 3D Metamaterials in Nematic Liquid Crystals

von Anu Koviloor et al.

· 28.07.2025

Liquid crystal-integrated metasurfaces allow for reconfigurable optical functionality by providing dynamic tunability through external stimuli. Flexibility in controlling the propagation of light is made possible by the alignment of liquid crystals ...

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Probing Self‐Association of (+)‐Catechin Coupled with Hydrogen‐Deuterium Exchange by Solution NMR Spectroscopy

von Giacomo Zuccon et al.

· 28.07.2025

Nuclear magnetic resonance reveals that the rate of hydrogen–deuterium exchange at aromatic C6 and C8 positions of (+)-catechin is accelerated by its reversible self-association. A combined analysis of exchange-induced chemical shifts and relaxation...

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Strain‐Tunable Band Alignment and Photoelectric Properties of CaAl2S4/InGaSe2 van der Waals Heterostructure

von Weiqi Fu et al.

· 25.07.2025

This study investigates the structural stability, electronic properties, and optical absorption of α₁-CaAl₂S₄, α₁-InGaSe₂, and the heterojunctions formed by these two materials by first-principles calculations. The CaAl₂S₄/InGaSe₂ heterostructures e...

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Exploring Pillar[6]quinone as Cathode Material for Aqueous Zinc‐Ion Batteries

von Serkan Yeşilot et al.

· 23.07.2025

In this study, Pillar[6]quinone (P6Q) is first employed as a cathode material for aqueous zinc batteries. The P6Q/Ketjen Black electrode exhibited noteworthy electrochemical stability (75%) accompanied by coulombic efficiency (97%), and also capacit...

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Tuning the Fe‐Oxide Nanoparticle Properties by Playing with Salt Precursors and Camellia sinensis Extract Concentrations

von Renzo Rueda‐Vellasmin et al.

· 23.07.2025

Functionalized iron-oxide nanoparticles exhibiting distinct physical characteristics (particle size and magnetic anisotropy) were successfully biosynthesized by modulating the precursor salts and using two different chemical synthesis pathways. By ...

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Kinetic and Thermodynamic Study of Proton Transfer Reactions of 1‐Hydroxy‐2,2‐Dinitroethane: Establishing a Predictive Relationship between Tautomeric and Acidity Constants in Water

von Rania Khaldi et al.

· 23.07.2025

Kinetic and thermodynamic analysis of 1-hydroxy-2,2-dinitroethane nitronate reveals very low acidity constants for O- (pKaNO2H$p K_{\text{a}}^{\left(\text{NO}\right)_{2} \text{H}}$ = 1.67) and C-protonation (pKaCH$p K_{\text{a}}^{\text{CH}}$ = 3.78)...

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Adjustment of the Proton‐Accepting Ability of Π‐Bonds and Lone Pairs

von Akhtam Amonov et al.

· 22.07.2025

The relative potency of an O lone pair to attract a proton donor within an H-bond is compared with that of the π-electron system above one or more CC double bonds. Although the O is surrounded by a more negative electrostatic potential, this advant...

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Surface‐Enhanced Raman Scattering Properties of Densely‐Packed Thin‐Films Fabricated using Mixed Gold Nanoparticles with Different Diameters

von Natsuki Koyama et al.

· 21.07.2025

The surface-enhanced Raman scattering properties of films consisting of gold nanoparticles with two different diameters are evaluated. The enhancement of Raman scattering in these gold nanoparticle films is not proportional to the mixing ratios of d...

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Enhanced CO2 Adsorption and Conversion Induced by Surface Oxygen Vacancy on Low‐Index (010) Surface of Anatase TiO2

von Meng Yu et al.

· 21.07.2025

It is found that the introduction of oxygen vacancy promotes CO₂ to adsorb on surfaces with higher energies as compared to perfect ones, and dissociates one CO bond to form a CO molecule. Just as interesting is that the oxygen vacancy can also be f...

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Mechanochemical Diels–Alder Reactions: Conceptual Density Functional Theory and Information‐Theoretic Analyses

von Shanti Gopal et al.

· 19.07.2025

Mechanochemical Diels–Alder reactions utilize external force to initiate or facilitate the reaction. The Constrained Geometries Simulate External Force (CoGEF) method simulates the force. The resulting force-dependent changes in global and local con...

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Efficient Charge Transport and Electronic Conduction in Organic Liquid Crystalline Semiconductor‐Reduced Graphene Oxide Hybrid Assembly with Controlled Microscale Morphologies

von Asmita Shah et al.

· 19.07.2025

2-(4’-octylphenyl)-6-dodecyloxynaphthalene (8-PNP-O12) liquid crystalline semiconductor material exhibits p-type behavior with an excellent hole mobility of the order of 10⁻³ cm²V⁻¹s⁻¹; however, electrical conductivity limits its organic electronic ...

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FeNi Dual‐Metal Dimer Embedded in Nitrogen‐Doped Graphene for Enhanced Oxygen Reduction Catalysis: A Density Functional Theory Study

von Wei Luo et al.

· 19.07.2025

This study explores how FeNi embedded nitrogen-doped graphene enhance oxygen reduction efficiency, outperforming single-metal catalysts. By combining density functional theory and mechanistic analysis, it is revealed that FeNi synergy optimizes elec...

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Unraveling the Mechanism of Oxygen Electrocatalysis on Transition Metal‐Free Single‐Atom‐Doped Holey Graphyne

von Romana Khanam et al.

· 19.07.2025

Role of transition metal-free single-atom doping in modulating the electronic structure of holey graphyne for efficient oxygen electrocatalysis. Design of transition metal-free electrocatalysts for energy conversion processes, such as oxygen reduct...

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Scattering of NO Molecules from a Graphite Surface: Selectivity of the Rotational Excitation by Inelastic Collisions

von Maria Rutigliano et al.

· 19.07.2025

Selectivity and propensity have been emphasized for NO molecules scattered from a graphite surface, employing molecular dynamics simulation alongside a new potential energy surface, including an appropriate treatment of the long-range interaction, g...

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Formic Acid Electroreduction Pathways on (111) Metal Surfaces

von Zhe Meng et al.

· 19.07.2025

We explore HCOOH electroreduction pathways on seven (111) surfaces using density functional theory and experimental literature insight. Cu(111) mainly produces H₂, CH₃OH, and C₂ products in accordance with experiments. The most likely outcome is CH₃...

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Unraveling the Mechanism of Ligand‐Regulated Palladium‐Catalyzed Regioselective Hydrocarboxylation of Propylene with Formic Acid

von Jingjing Li et al.

· 19.07.2025

Density functional theory (DFT) studies reveal that Pd/tris(4-fluorophenyl)phosphine (TFPP) catalyzes propylene hydrocarboxylation via a bis-coordinated pathway, with CH···π and π−π interactions favoring linear selectivity. In contrast, Pd/2-(diphe...

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Enhancing the Hydrogen Evolution Reaction Performance of Ti3C2O2 MXene by Metal Doping

von Hui Li et al.

· 19.07.2025

Doping Ti₃C₂O₂ by metals may effectively reduce the free energy of the hydrogen evolution reaction reaction steps, thereby enhancing electrocatalytic efficiency. The atomic and electronic structure, thermodynamic stability, and effect of doping the...

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Conformational Heterogeneity Governs Charge Transfer Pathways in a Pentacene‐Diketopyrrolopyrrole Dyad

von Aleesha George et al.

· 19.07.2025

This work probes the dynamics of intramolecular charge transfer in a pentacene-diketopyrrolopyrrole dyad. Detailed ultrafast spectroscopic analysis reveals that charge transfer depends on the rotational conformer excited, reflecting strong heterogen...

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Advancing the Stability of Carbon‐Based Catalysts for Long‐Lasting Oxygen Reduction Reactions

von Yu Gao et al.

· 16.07.2025

The carbon-based catalysts are extensively investigated for oxygen reduction reaction (ORR), but the stability issues are overlooked or treated superficially, which limits practical applications. Focusing on the stability of carbon-based ORR catalys...

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The Observation of Solvent Dependent 3Intraligand and 3Ligand‐to‐Ligand Charge Transfer Excited States in Au(III) Chromophores Containing Fluorene‐Diphenyl Amine Ligands

von Steven M. et al.

· 16.07.2025

Two arylgold(III) complexes with fluorenyl and diphenylamine substituents, were synthesized and characterized. Photophysical properties of the complexes were examined in toluene and tetrahydrofuran (THF) solutions. Photoluminescence is solvent-depen...

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Modeling Thermodynamic Behavior of Ultrathin Films: Comparison with Experiments

von Modibo Camara et al.

· 16.07.2025

A 3D thermodynamic model in adapted to 2D ultrathin polymer films. Compression isotherms of various polymers are fitted without adjustable parameters. The model predicts polymer film thickness agrees with experiments. This work aims to model the th...

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Contribution of Nonaxial n → σ* Orbital Interactions in Tetrel Bonding: A Case Study on Si…N Interactions

von Anjali Devi et al.

· 16.07.2025

This study reveals the critical role of nonaxial n → σ* orbital interactions in stabilizing Si···N tetrel bonds. Through computational analysis and comparison with crystal structures, it is demonstrated that nonaxial interactions significantly enhan...

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Sustained Synthesis of Ultra‐Long Gold Wires via an Open Microfluidic System

von Chenhan Peng et al.

· 14.07.2025

The study introduces an open microfluidic system for sustained synthesis of ultra-long metal wires. The system limits the diffusion time of reactive solutions to synthesize width-controlled Au wire. It not only achieves Au nanowire synthesis under o...

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Theoretical Prediction of Ethane Dehydrogenation Activated by Thermal Radiation and Inert N2 Molecule

von Zichan Zheng et al.

· 14.07.2025

Using density functional theory simulations, this study reveals the catalytic role of N₂ molecules in homogeneous ethane dehydrogenation reaction. The CH stretching mode of ethane can be excited by thermal radiation, making the H atom more prone to...

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Hollow Tubular Structure of NiCo2S4/NiFe‐LDH can Function as a Bifunctional Catalyst for Aqueous and Flexible Zinc‐Air Batteries

von Xinlong Luo et al.

· 12.07.2025

The hollow tubular NiCo₂S₄/NiFe-(LDH) layered double hydroxide was successfully synthesized through a sulfurization process, exhibiting an exceptional oxygen evolution reaction potential of 1.55 V at 10 mA cm⁻² and an oxygen reduction reaction half-...

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CO2 Methanation Routes on Ni, Co, and NiCo (111) and (100) Surfaces

von Sebastian Godoy‐Gutierrez et al.

· 09.07.2025

CO₂ methanation routes on Ni, Co, and NiCo surfaces, (111) and (100) facets, are explored using Density Functional Theory. C and O binding strengths capture a strong structure sensitivity and stability trends of surface species. Reaction free energy...

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Exploring the Photophysical Processes of an Al3+ Sensor Based on Schiff Base

von Bingqing Sun et al.

· 04.07.2025

Multiple excited-state intramolecular proton transfer (ESIPT) processes and twisted intramolecular charge transfer (TICT) states are observed on the S₁ state potential energy surface of an Al³⁺ sensor. The ESIPT process induces an ultrafast CC rota...

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Evidence for Anion‐Anion Interaction in Amino Acid Ionic Liquids Probed by Far‐Infrared Spectroscopy

von David Kotwica et al.

· 30.06.2025

Spectroscopic evidence for doubly hydrogen bonded anionic dimers in amino acid ionic liquids is provided. The torsional motion of the amine groups is characteristic for cation-anion and anion-anion interaction as observed in far-infrared spectra. H...