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Low‐lying negative ion states probed in potassium – ethanol collisions ChemPhysChem (IF 2.9) Pub Date : 2024-04-17 Ana Lozano, Sarvesh Kumar, Pedro Pereira, Boutheina Kerkeni, Gustavo García, Paulo Limão-Vieira
Dissociative electron transfer in collisions between neutral potassium atoms and neutral ethanol molecules yields mainly OH−, followed by C2H5O−, O−, CH3− and CH2−.The dynamics of negative ions have been investigated by recording time‐of‐flight mass spectra in a wide range of collision energies from 17.5 to 350 eV in the lab frame, where the branching ratios show a relevant energy dependence for low/intermediate
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BF3 complexing phosphate/phosphonate ionic liquids: synthesis, characterization and thermophysical properties ChemPhysChem (IF 2.9) Pub Date : 2024-04-17 jijun zeng, Yuan-Hao Liao, Yu An, Bo Zhao, Xiao-Bo Tang, Sheng Han, Wei Zhang, Jian Lu
A new group of BF3 complexing phosphate/phosphonate ionic liquids (ILs) [Emim][X(BF3)2] (X = dimethyl phosphate, diethyl phosphate, methyl phosphonate, and ethyl phosphonate) were synthesized and characterized. Key thermophysical properties of the new complex ionic liquids, including density, viscosity, conductivity, surface tension, solid‐liquid phase transition, and thermal stability were determined
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CO oxidation mechanism of silver‐substituted Mo/Cu CO‐dehydrogenase. Analogies and differences to the native enzyme ChemPhysChem (IF 2.9) Pub Date : 2024-04-17 Rovaletti Anna, Giorgio Moro, Cosentino Ugo, Ulf Ryde, Claudio Greco
The aerobic oxidation of carbon monoxide to carbon dioxide is catalysed by the Mo/Cu‐containing CO‐dehydrogenase enzyme in the soil bacterium Oligotropha carboxidovorans, enabling the organism to grow on the small gas molecule as carbon and energy source. It was shown experimentally that silver can be substituted for copper in the active site of Mo/Cu CODH to yield a functional enzyme. In this study
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The Effect of Lipopolysaccharides on the Electrostatic Properties of Gram‐Negative General Porins from Enterobacteriaceae ChemPhysChem (IF 2.9) Pub Date : 2024-04-16 Matteo Ceccarelli, Stefan Milenkovic, Igor V Bodrenko
We investigated, by using all‐atom molecular dynamics simulations, the effect of the asymmetric outer membrane layer of Gram‐negative bacteria, composed in the outer leaflet by polar/charged lipopolysaccharides (LPS), on the electrostatic properties of general porins from the Enterobacteriaceae family. These porins constitute the main path for the facilitated diffusion of polar antibiotics to cross
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Two‐Dimensional Sc2CCl2/XSe2(X=Mo, Pt) van der Waals heterojunctions: Promising photocatalytic hydrogen evolution materials ChemPhysChem (IF 2.9) Pub Date : 2024-04-16 Qionghui Zeng, Liang Xu, S.X. Xiong, Ying Zhang, Lei Cao, Ji Tao, Zhengquan Li, Ling-Ling Wang, Kejun Dong
This paper presents a study on two newly constructed two‐dimensional van der Waals heterojunctions, Sc2CCl2/MoSe2 and Sc2CCl2/PtSe2, using density‐functional theory. The study includes a systematic investigation of their geometrical structure, electronic properties, and optical properties. The results indicate that both heterojunctions are thermodynamically, kinetically, and mechanically stable. Additionally
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Wireless multimodal light‐emitting arrays operating on the principles of LEDs and ECL ChemPhysChem (IF 2.9) Pub Date : 2024-04-16 Miaoxia Liu, Leslie Rocio Arias-Aranda, Haidong Li, Laurent Bouffier, Alexander Kuhn, Neso Sojic, Gerardo Salinas
Electrochemistry‐based light‐emitting devices have gained considerable attention in different applications such as sensing and optical imaging. In particular, such systems are an interesting alternative for the development of multimodal light‐emitting platforms. Herein we designed a multicolor light‐emitting array, based on the electrochemical switch‐on of light‐emitting diodes (LEDs) with a different
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Efficiency Conceptualization Model: A Theoretical Method for Predicting the Turnover of Catalysts ChemPhysChem (IF 2.9) Pub Date : 2024-04-15 Himangshu Pratim Bhattacharyya, Manabendra Sarma
In recent times, the theoretical prediction of catalytic efficiency is of utmost urgency. With the advent of density functional theory (DFT), reliable computations can delineate a quantitative aspect of the study. To this state‐of‐the art approach, valuable incorporation would be a tool that can acknowledge the efficiency of a catalyst. In the current work, we developed the efficiency conceptualization
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Computed gyration tensors of knotted chiral and achiral topological stereoisomers of C60 cyclocarbons ChemPhysChem (IF 2.9) Pub Date : 2024-04-12 Afton Gustafson, Sophia Sburlati, Bart Kahr
The electronic origins of the computed optical rotations of the simplest chiral and achiral chemical knots with comparatively simple compositions and large, anticipated magnetoelectric polarizabilities are provided. Linear response theory (LRT) is used to calculate the gyration at 1064 nm of two knotted polyyne chains, topological stereoisomers of cyclo[60]carbon. One isomer is analogous to the trefoil
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Effect of Aggregation Structure on Capacitive Energy Storage in Conducting Polymer Films ChemPhysChem (IF 2.9) Pub Date : 2024-04-12 Na Li, Yeye Wang, Wendi Zhao, zhihong Chen, Peipei Liu, weiqiang Zhou, fengxing Jiang, congcong Liu, Jingkun Xu
Conducting polymers (CPs), a significant class of electrochemical capacitor electrode materials, exhibit exceptional capacitive energy storage performance in aqueous electrolytes. Current research primarily concentrates on enhancing the electrical conductivity and capacitive performance of CPs via molecular design and structural control. However, the absence of a comprehensive understanding of the
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Reaction mechanism catalyzed by the dissimilatory sulfite reductase. The role of the siroheme‐[4FeS4] cofactor. ChemPhysChem (IF 2.9) Pub Date : 2024-04-11 Anna Wójcik-Augustyn, A. Johannes Johansson, Tomasz Borowski
The present work is another part of our investigation on the pathway of dissimilatory sulfate reduction and covers a theoretical study on the reaction catalyzed by dissimilatory sulfite reductase (dSIR). dSIR is the terminal enzyme involved in this metabolic pathway, which uses the siroheme‐[4Fe4S] cofactor for six‐electron reduction of sulfite to sulfide. In this study we use a large cluster model
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Transient Study of Photoluminescence in Nanowaveguides Doped with Quantum Emitters and Metallic Nanoparticles ChemPhysChem (IF 2.9) Pub Date : 2024-04-10 Grant Brassem, Mahi Singh, Sergey Yastrebov
Transient Study of Photoluminescence in Nanowaveguides Doped with Quantum Emitters and Metallic Nanoparticles
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Photoionization and dissociative photoionization of acetaldehyde in the 10.0‐13.7 eV range by synchrotron photoelectron photoion coincidence spectroscopy ChemPhysChem (IF 2.9) Pub Date : 2024-04-10 Xiangkun Wu, Cuihong Zhang, Xuejun Gu, Christa Fittschen, Jean-Christophe Loison, Madhusree Roy Chowdhury, Gustavo A. Garcia, Laurent Nahon, Xiaofeng Tang
Photoionization and dissociative photoionization of acetaldehyde (CH3CHO) in the 10.0‒13.7 eV energy range are studied by using synchrotron radiation double imaging photoelectron photoion coincidence spectroscopy (i2PEPICO). The X2A' and A2A" electronic states of CH3CHO+ as well as the Franck‐Condon gap region between these two states have been populated with several vibrational sequences and assigned
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Blue‐ and Red‐Shifting C‐H×××O Hydrogen Bonds of Cyclic Ethers with Haloforms: Effect of Ring‐Size and Consistency with Bent’s Rule ChemPhysChem (IF 2.9) Pub Date : 2024-04-09 Bijan K Paul
A DFT‐based computational study is carried out to delve into the interplay between hyperconjugation and rehybridization effects underlying the formation of blue‐ or red‐shifting H‐bonds (HBs) in 1:1 complexes of cyclic ethers (HB acceptor) of varying ring‐size with haloforms, CHF3 and CHCl3 (HB donor). The calculations reveal that with decreasing angular strain (increasing ring‐size) of the cyclic
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Enhanced Electrochemical Performance in Supercapacitors through Cu‐Cy Based Metal‐Organic Framework Electrodes. ChemPhysChem (IF 2.9) Pub Date : 2024-04-09 Najmeddine Ferhi, Mohamed Essalhi, Ramzi Zarrougui
In the quest for advanced energy storage, the fusion of organic and metallic constituents has led to the development of a novel metal‐organic polymer, synthesized from Cyamelurate and copper (Cu‐Cy), for supercapacitor electrodes. This study presents the synthesis of Cu‐Cy as a thin film on stainless steel grids and directly on nickel foam, followed by extensive characterization to confirm phase purity
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Hydrogen Peroxide‐Induced Overoxidation of Fe‐N‐C Catalysts: Implications for ORR Activity ChemPhysChem (IF 2.9) Pub Date : 2024-04-08 Ankita R. Morankar, Plamen B. Atanassov, Jeffrey Greeley
Fe‐N‐C (iron‐nitrogen‐carbon) electrocatalysts have emerged as promising alternatives to precious metals for the oxygen reduction reaction (ORR), but they remain insufficiently stable for widespread adoption in fuel cell technologies. One plausible mechanism to explain this lack of stability, and the associated catalyst degradation, is oxidative attack on the catalyst surface by hydrogen peroxide,
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Metal organic frameworks as polysulfide reaction modulators for lithium sulfur batteries: advances and perspectives ChemPhysChem (IF 2.9) Pub Date : 2024-04-05 Xuliang Fan, You Zhang, Ruosi Peng, Zheng Liang, Xunfu Zhou, Xiaonan Luo, Rong Chen, Ping Li, Dingshan Yu
Currently, lithium sulfur (Li‐S) battery with high theoretical energy density has attracted great research interest. However, the diffusion and loss process of intermediate lithium polysulfide during charge‐discharge hindered the application of the Li‐S batteryin modern life. To overcome this issue, metal organic frameworks (MOFs) and their composites have been regarded as effective additions to restrain
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Comprehensive study of Ti and Ta co‐doping in Ni‐rich cathode material LiNi0.8Mn0.1Co0.1O2 towards improving the electrochemical performance ChemPhysChem (IF 2.9) Pub Date : 2024-04-05 Deepak Kumar, K Ramesha
Layered Ni‐rich oxides (LiNi1‐x‐yCoxMnyO2) cathode materials are of current interest in high‐energy‐demanding applications, such as electric vehicles because of high discharge capacity and high intercalation potential. Here, the effect of co‐doping a small amount of Ti and Ta on the crystal structure, morphology, and electrochemical properties of high Ni‐rich cathode material LiNi0.8Mn0.1Co0.1‐x‐yTixTayO2
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Photophysics of Benzoxazole and Dicyano Functionalised Diketopyrrolopyrrole Derivatives: Insights into Ultrafast Processes and the Triplet State ChemPhysChem (IF 2.9) Pub Date : 2024-04-04 Yadu Ram Panthi, Muhammed Arshad Thottappali, Petra Horáková, Lubomír Kubáč, Jiří Pfleger, Miroslav Menšík, Tuhin Khan
Diketopyrrolopyrrole (DPP) functionalised with an electron donating unit acts as a donor‐acceptor molecules that have shown potential for application in dyes and photovoltaics. These molecules offer broad absorption/emission properties and structure‐dependent dynamics. In this study, we used femtosecond pump‐probe spectroscopy to investigate the photo‐initiated dynamics of thiophene linked DPP derivatives
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Chemical Bonding, 10Dq Parameter and Superexchange in the Model Compound KNiF3 ChemPhysChem (IF 2.9) Pub Date : 2024-04-04 Inés Sánchez-Movellán, Jose Antonio Aramburu, Miguel Moreno
The cubic field splitting parameter, 10Dq, plays a central role in the ligand field theory on insulating transition metal compounds. Experimental data prove that 10Dq depends on changes of the metal‐ligand distance, R. Despite this fact has consequences on optical and magnetic properties of such compounds, its actual origin is still controversial. Seeking to clarify that crucial issue, this work is
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Atomic Scale Insights into Reversible Oxygen Storage in Vanadium Oxide Thin Films ChemPhysChem (IF 2.9) Pub Date : 2024-04-03 Ghada Missaoui, Piotr Igor Wemhoff, Niklas Nilius
Monolayer vanadium oxide films grown on Pt(111) supports can be reversibly switched between an oxygen‐poor and an oxygen‐rich composition, equivalent to V2O3 and V2O4.5, respectively. While the overall oxygen storage capacity of the film is quantified by X‐ray photoelectron spectroscopy, the atomic‐scale binding sites of the excess O species are determined by low‐temperature scanning tunneling microscopy
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Effect of Thermo‐ and pH‐sensitive Block Copolymer Structure and Composition on the Synthesis and Stabilization of Gold Nanoparticles ChemPhysChem (IF 2.9) Pub Date : 2024-04-03 Fang Yin, Yuezhan Wan, Diana Ciuculescu-Pradines, Nancy Lauth-de Viguerie, Jean-Daniel Marty
Homopolymers of poly[N‐(2‐(diethylamino)ethyl) acrylamide] exhibit the ability to adsorb onto the surface of preformed or growing gold nanoparticles. The resulting hybrid materials possess a pH and thermo‐sensitive nature. Consequently, their optical properties can be modulated by manipulating either the temperature or the pH. Moreover, introducing monomers based on poly(N‐isopropyl acrylamide) into
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Electrochemical Nitrogen Reduction to Ammonia at Ambient Condition on the (111) Facets of Transition Metal Carbonitrides ChemPhysChem (IF 2.9) Pub Date : 2024-04-03 Atef Iqbal, Egill Skúlason, Younes Abghoui
We conducted ab‐initio calculations to investigate a class of materials with the goal of enabling nitrogen activation and electrochemical ammonia production under ambient conditions. The source of protons at the anode could originate from either water splitting or H2, but our specific focus was on the cathode reaction, where nitrogen is reduced into ammonia. The conventional associative, dissociative
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Statistically derived proxy potentials accelerate geometry optimization of crystal structures ChemPhysChem (IF 2.9) Pub Date : 2024-04-03 Dmytro Antypov, Christopher M. Collins, Andrij Vasylenko, Vladimir Gusev, Michael W. Gaultois, George R. Darling, Matthew S. Dyer, Matthew J. Rosseinsky
The crystal structures of known materials contain the information about the interatomic interactions that produced these stable compounds. Similar to the use of reported protein structures to extract effective interactions between amino acids, that has been a useful tool in protein structure prediction, we demonstrate how to use this statistical paradigm to learn the effective inter‐atomic interactions
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MB16 − (M = Sc, Y, La): Perfect Bowl‐like Boron Clusters ChemPhysChem (IF 2.9) Pub Date : 2024-04-02 Xue Dong, Lin-hong Miao, Yu-qian Liu, Li-juan Cui, Wei Feng, Zhonghua Cui
The introduction of transition‐metal doping has engendered a remarkable array of unprecedented boron motifs characterized by distinctive geometries and bonding, particularly those heretofore unobserved in pure boron clusters. In this study, we present a perfect (no defects) boron framework manifesting an inherently high‐symmetry, bowl‐like architecture, denoted as MB16− (M = Sc, Y, La). In MB16−, the
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Spectral Phasor Applied to Spectrally‐Resolved Single Molecule Localization Microscopy ChemPhysChem (IF 2.9) Pub Date : 2024-04-02 Hanna Manko, Matthew G Burton, Yves Mély, Julien Godet
Spectrally‐resolved single‐molecule localization microscopy (srSMLM) has emerged as a powerful tool for exploring the spectral properties of single emitters in localization microscopy. By simultaneously capturing the spatial positions and spectroscopic signatures of individual fluorescent molecules, srSMLM opens up the possibility of investigating an additional dimension in super‐resolution imaging
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Charge Relay Without Proton Transfer: Coupling of Two Short Hydrogen Bonds via Imidazole in Models of Catalytic Triad of Serine Protease Active Site ChemPhysChem (IF 2.9) Pub Date : 2024-04-02 Elena Yu. Tupikina, Mark V. Sigalov, Omar Alkhuder, Peter M. Tolstoy
A homologous series of 20 substituted alcohol‐imidazole‐acetate model complexes imitating the charge relay system in Ser‐His‐Asp catalytic triad of serine proteases is considered quantum‐chemically. We show qualitatively that the geometries of alcohol‐imidazole and imidazole‐acetate short hydrogen bonds are strongly coupled via the central imidazole and such complexes are capable of effectively relaying
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Electronic and Nonlinear Optical Properties of B(III)‐Submonoazaporphyrin‐π‐Diimide Compounds: A Density Functional Theory Study ChemPhysChem (IF 2.9) Pub Date : 2024-04-01 Ting-Ting Liu, Na Hou
Three hypothetical complexes were designed using diimides (PMDI, NTCDI and PTCDI) as the acceptor unit and B(III)‐submonoazaporphyrin (1) as the donor unit. These complexes have smaller HOMO‐LUMO energy gaps (3.39‐3.96 eV) than pristine 1 (6.61 eV). Further, the energy gap can be tuned by changing the number of benzene rings of these diimides. Remarkably, these proposed complexes possess considerable
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Front Cover: Covalent Tethering of Cobalt Porphyrins on Phenolic Resins for Electrocatalytic Oxygen Reduction and Evolution Reactions (ChemPhysChem 7/2024) ChemPhysChem (IF 2.9) Pub Date : 2024-04-01 Jiafan Kong, Haonan Qin, Luna Yang, Jieling Zhang, Yuxin Peng, Yimei Gao, Yizhen Wu, Wonwoo Nam, Rui Cao
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Effect of Non‐Thermal Sulfur Hexafluoride Cold Plasma Modification on Surface Properties of Polyoxymethylene ChemPhysChem (IF 2.9) Pub Date : 2024-03-29 Michał Chodkowski, Konrad Terpiłowski, Loránd Románszki, Szilvia Klébert, Miklós Mohai, Zoltán Károly
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Interpretable Machine Learning Models for Practical Antimonate Electrocatalyst Performance ChemPhysChem (IF 2.9) Pub Date : 2024-03-28 Shyam Deo, Melissa Kreider, Gaurav Kamat, McKenzie Hubert, José Zamora Zeledón, Lingze Wei, Jesse Matthews, Nathaniel Keyes, Ishaan Singh, Thomas Jaramillo, Frank Abild-Pedersen, Michaela Burke Stevens, Kirsten Winther, Johannes Voss
Computationally predicting the performance of catalysts under reaction conditions is a challenging task due to the complexity of catalytic surfaces and their evolution in situ, different reaction paths, and the presence of solid‐liquid interfaces in the case of electrochemistry. We demonstrate here how relatively simple machine learning models can be found that enable prediction of experimentally observed
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A Density Functional Theory Analysis of Electrochemical Oxidation of Methane to Alcohol over High‐entropy Oxide (CoCrFeMnNi)3O4 Catalysts ChemPhysChem (IF 2.9) Pub Date : 2024-03-28 M.R. Ashwin Kishore, Sungwoo Lee, Jong Suk Yoo
The direct conversion of methane into alcohol is a promising approach for achieving a low‐carbon future, yet it remains a major challenge. In this study, we utilize density functional theory to explore the potential of the (CoCrFeMnNi)3O4 (CCFMN) high entropy oxide (HEO) for electrochemical oxidation of methane to methanol and ethanol, alongside their competition with CO2 production. Our primary focus
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Evolution of Excited‐State Behaviors of Gold Complexes, Nanoclusters and Nanoparticles ChemPhysChem (IF 2.9) Pub Date : 2024-03-28 Linlin Zeng, Meng ZHOU, Rongchao Jin
Metal nanomaterials have been extensively investigated owing to their unique properties in contrast to bulk counterparts. Gold nanoparticles (e.g., 3‐100 nm) show quasi‐continuous energy bands, while gold nanoclusters (<3 nm) and complexes exhibit discrete energy levels and display entirely different photophysical properties than regular nanoparticles. This review summarizes the electronic dynamics
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New Perspectives on Delocalization Pathways in Aromatic Molecular Chameleons ChemPhysChem (IF 2.9) Pub Date : 2024-03-26 Luis Leyva-Parra, Irene Casademont-Reig, Ricardo Pino-Rios, Lina Ruiz, Mercedes Alonso, William Tiznado
This study comprehensively analyzes the magnetically induced current density of polycyclic compounds labeled as “aromatic chameleons” since they can arrange their π‐electrons to exhibit aromaticity in both the ground and the lowest triplet state. These compounds comprise benzenoid moieties fused to a central skeleton with 4n π‐electrons and traditional magnetic descriptors are biased due to the superposition
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Coarsening of quasi two‐dimensional emulsions formed by islands in free‐standing smectic films ChemPhysChem (IF 2.9) Pub Date : 2024-03-26 Christoph Klopp, Torsten Trittel, Ralf Stannarius
We study the coarsening behavior of assemblies of islands on smectic A freely suspended films in ISS microgravity experiments. The islands can be regarded as liquid inclusions in a two‐dimensional fluid in analogy to liquid droplets of the discontinuous phase of an emulsion. The coarsening is effectuated by two processes, predominantly by island coalescence, but to some extend also by Ostwald ripening
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Tetrel Bonding of the Carbenium Ion Forms a Pentacoordinate Carbon Atom ChemPhysChem (IF 2.9) Pub Date : 2024-03-26 Steve Scheiner
As a flat trigonal species, the CR3+ carbenium ion contains a pair of deep π‐holes above and below its molecular plane. In the case of CH3+ a first base will form a covalent bond with the central C, making the combined species tetrahedral. Approach of a second base to the opposite side results in a longer but rather strong noncovalent tetrel bond (TB). While the CMe3+ can also form a similar asymmetric
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Pressure Induces Six‐fold Coordination for the Lighter Pnictides Phosphorus and Arsenic Triiodide ChemPhysChem (IF 2.9) Pub Date : 2024-03-26 Pranab Gain, Soumya Mondal, Ayan Datta
In this study, we employ an evolutionary algorithm in conjunction with first‐principles density functional theory (DFT) calculations to comprehensively investigate the structural transitions, electronic properties, and chemical bonding behaviors of XI3 compounds, where X denotes phosphorus (P) and arsenic (As), across a range of elevated pressures. Our computational analyses reveal a distinctive phenomenon
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Possibilities and Limitations of Kinetic Studies in On‐Surface Synthesis by Real Time X‐ray Photoelectron Spectroscopy ChemPhysChem (IF 2.9) Pub Date : 2024-03-26 Markus Lackinger
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CO2 Hydrogenation to CH3OH on Metal‐Doped TiO2(110): Mechanisms, Strain Effect and a New Thermodynamic‐Kinetic Relation ChemPhysChem (IF 2.9) Pub Date : 2024-03-25 Huili Lu, Deshuai Yang, Zhao-Xu Chen
Surface strain and linear thermodynamic‐kinetic relation are interesting topics in catalysis. Development of low temperature methanol catalysts of high activity and selectivity is of particularly importance for conversion of CO2 to methanol. In the present paper CO2 hydrogenation to methanol on Znx@TiO2(110) (x = 0‐2) was explored using density functional calculations and microkinetic simulations.
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Unveiling the Cleavage Mechanism of an RNA Model Compound on the whole pH Scale: Computations Meet Experiments in the Determination of Reaction Rates ChemPhysChem (IF 2.9) Pub Date : 2024-03-25 Alessandro Nicola Nardi, Alessio Olivieri, Marco D'Abramo, Riccardo Salvio
The knowledge of the mechanism of reactions occurring in solution is a primary research line both in the context of theoretical‐computational chemistry and in the field of organic and bio‐organic chemistry. Given the importance of the hydrolysis of nucleic acids in life‐related phenomena, here we present a combined experimental and computational study on the cleavage of an RNA model compound. This
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XPS Analysis of FexNiyPS3 vdW Materials Used in the Hydrogen Evolution Processes ChemPhysChem (IF 2.9) Pub Date : 2024-03-25 Yefei Guo, Guopu Cai, Junhao Zhou, Jiali Yang, Elena Voloshina, Yuriy Dedkov
In response to the global demand for sustainable energy solutions, the quest for stable and cost‐effective hydrogen production has garnered significant attention in recent decades. Here, the emergence of layered metal phosphorus trichalcogenides (MPX3, M: transition metal, X: chalcogen) materials with customizable composition and electronic structure holds great promise for such purposes. In the present
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Doping effects on ethane/ethylene dehydrogenation catalyzed by Pt2X nanoclusters ChemPhysChem (IF 2.9) Pub Date : 2024-03-25 Andoni Ugartemendia, José M. Mercero, Elisa Jimenez-Izal, Abel de Cozar
The catalytic dehydrogenation of light alkanes is key to transform low‐cost hydrocarbons to high value‐added chemicals. Although Pt is extremely efficient at catalyzing this reaction, it suffers from coke formation that deactivates the catalyst. Dopants such as Sn are widely used to increase the stability and lifetime of Pt. In this work, the dehydrogenation reaction of ethane catalyzed by Pt3 and
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Global Potential Energy Surfaces by Compressed‐State Multistate Pair‐Density Functional Theory for Hyperthermal Collisions in the O2 + O2 System ChemPhysChem (IF 2.9) Pub Date : 2024-03-25 Jie Jiang, Jiawei Yang, Qizhen Hong, Quanhua Sun, Jun Li
Interactions between oxygen molecules play an important role in atmospheric chemistry and hypersonic flow chemistry in atmospheric entries. Recently, high‐quality ab initio potential energy surface (PES) of the quintet O4 was reported by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. 10543 configurations were sampled and calculated at the level of MS‐CASPT2/maug‐cc‐pVTZ with scaled external correlation
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Theoretical characterization of germanene doped with main group elements. ChemPhysChem (IF 2.9) Pub Date : 2024-03-25 Pablo Andres Denis, Jose Laranjeira, Julio Sambrano
Herein, using density functional calculations, we studied the substitutional doping in germanene with B, C, N, O, Al, Si, P, S, Ga, As, and Se. Nitrogen is the element that can be more easily incorporated into the germanene lattice, followed by silicon, carbon, and boron. Almost all dopants were efficient in opening a band‐gap. Yet, caution should be taken because this opening strongly depends on the
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Surface Segregation Studies in Ternary Noble Metal Alloys: Comparing DFT and Machine Learning with Experimental Data ChemPhysChem (IF 2.9) Pub Date : 2024-03-22 Kirby Broderick, Robert Burnely, Andrew J Gellman, John Robert Kitchin
Surface segregation, whereby the surface composition of an alloy differs systematically from the bulk, has historically been hard to study, because it requires experimental and modeling methods that span alloy composition space. In this work, we study surface segregation in catalytically relevant noble and platinum‐group metal alloys with a focus on three ternary systems: AgAuCu, AuCuPd, and CuPdPt
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Phase diagrams of anthracene derivatives in pyridinium ionic liquids ChemPhysChem (IF 2.9) Pub Date : 2024-03-22 Satoshi Watanabe, Keigo Ono, Rinsuke Nakayama, Kaho Tajiri, Shun Inouchi, Takumi Matsuo, Masashi Kunitake, Shotaro Hayashi
Crystal engineering of π‐conjugated molecules has attracted much attention because of their electronic, photonic, and mechanical properties. However, reproducibility is a problem in conventional printing techniques because controlling solvent evaporation is difficult. We investigated the phase diagrams of two anthracene derivatives in synthesized ionic liquids for non‐volatile crystal engineering to
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Effect of Surface Termination with Oxygen and Fluorine on the Electronic Structures and optical spectra of Mn2N Based MXenes ChemPhysChem (IF 2.9) Pub Date : 2024-03-22 Bakhtiar Ul Haq, Se-Hun Kim, Aijaz Rasool Chaudhry, S. AlFaify, Faheem K. Butt, S. A. Tahir, R. Ahmed, A. Laref
The extensive applications of MXenes, a novel type of layered materials known for their favorable characteristics, have sparked significant interest. This research focuses on investigating the impact of surface functionalization on the behavior of Mn2NX2 (X = O, F) MXenes monolayers using the "Density functional theory (DFT) based full‐potential linearized augmented‐plane‐wave (FP‐LAPW)" method. We
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Tuning Properties of Layered Materials Based on Hexagonal Boron Nitride by Methylation: A Density Functional Theory Study ChemPhysChem (IF 2.9) Pub Date : 2024-03-22 Elham Mazarei, Peter Saalfrank
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Co‐solutes Induced Changes in the Properties of Polymeric Solution and Water Dynamics ChemPhysChem (IF 2.9) Pub Date : 2024-03-22 Sanyukta Bhattacharjee, Souvik Pandit, Debabrata Seth
In this paper we are addressing the co‐solute‐induced changes in the properties of an aqueous solution of a block copolymer. Due to the preferential interaction of different co‐solute with different regions of the block copolymer, the changes were observed in both the physical properties and water dynamics. The modulation of both the physical properties and water dynamics was monitored using different
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The Importance of Reaction Energy in Predicting Chemical Reaction Barriers with Machine Learning Models ChemPhysChem (IF 2.9) Pub Date : 2024-03-22 Nithin Lalith, Aayush Singh, Joseph A. Gauthier
Please see the main text PDF.
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Structure‐guided evolution of cyclohexanone monooxygenase toward bulky omeprazole sulfide: substrate migration and stereoselectivity inversion ChemPhysChem (IF 2.9) Pub Date : 2024-03-22 Shiyu Wei, Guochao Xu, Jieyu Zhou, Ye Ni
: Structure‐guided engineering of a CHMO from Amycolatopsis methanolica (AmCHMO) was performed for asymmetric sulfoxidation activity and stereoselectivity toward omeprazole sulfide. Initially, combinatorial active‐site saturation test (CASTing) and iteratively saturation mutagenesis (ISM) were performed on 5 residues at the “bottleneck” of substrate tunnel, and MT3 was successfully obtained with a
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Cu(I) Coordination Compounds Conjugated to Au Nanorods for Future Applications in Drug Delivery: Insights in Molecular, Electronic and Cu Local Structure in Solid and Liquid Phase ChemPhysChem (IF 2.9) Pub Date : 2024-03-22 Alberto Lopez, Simone Amatori, Elena Olivieri, Iole Venditti, Giovanna Iucci, Carlo Meneghini, Federica Bertelà, Fabio Del Bello, Wilma Quaglia, Maura Pellei, Carlo Santini, Chiara Battocchio
In the framework of the design, synthesis and testing of a library of copper complexes and nanostructured assemblies potentially endowed with antitumor and antiviral activity and useful for several applications, from drugs and related delivery systems to the development of biocidal nanomaterials, we present the detailed spectroscopic investigation of the molecular and electronic structure of copper‐based
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On the Statistical Regime, Coherence versus Incoherence and Ergodicity of Quantum Vibrational Trajectories in Soft Condensed Molecular Systems ChemPhysChem (IF 2.9) Pub Date : 2024-03-22 Andrea Amadei, Massimiliano Aschi
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Producing Conventional and Transient Amino(mercapto)methyl Radicals by Addition of Muonium to a Crystalline Thioformamide (Mes*NHCH=S) ChemPhysChem (IF 2.9) Pub Date : 2024-03-21 Hikaru Akama, Kenji M. Kojima, Iain McKenzie, Shigekazu Ito
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On the Thermodynamic Equivalence of Grand Canonical, Infinite‐Size, and Capacitor‐Based Models in First‐Principle Electrochemistry ChemPhysChem (IF 2.9) Pub Date : 2024-03-21 Georg Kastlunger, Sudarshan Vijay, Xi Chen, Shubham Sharma, Andrew Peterson
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Elastin‐like Peptide as a Model for Disordered Proteins: Diffusion Behaviour in Self‐Crowding Conditions ChemPhysChem (IF 2.9) Pub Date : 2024-03-21 Susann Weißheit, Björn Kuttich, Michael Vogel, Christina M. Thiele
Despite the current high interest, there is limited information on diffusion data for intrinsically disordered proteins (IDPs). This study investigates the effect of crowding on the diffusion behaviour of an elastin‐like peptide (ELP), by combined pulse field gradient (PFG) and static field gradient (SFG) NMR techniques. We interpret our findings in terms of highly dynamic chain assemblies with weak
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Infrared Laser Stark Spectroscopy of Methyl Fluoride in 4He Nanodroplets ChemPhysChem (IF 2.9) Pub Date : 2024-03-21 Paul L. Raston, Gary E. Douberly
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Advances in the Dynamics of Adsorbate Diffusion on Metal Surfaces: Focus on Hydrogen and Oxygen ChemPhysChem (IF 2.9) Pub Date : 2024-03-21 Kaixuan Gu, Sen Lin
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Modified Donor End Caps for Binary‐to‐Ternary WORM Memory Conversion in N‐Heteroaromatic Systems ChemPhysChem (IF 2.9) Pub Date : 2024-03-20 Ramesh Gayathri, Madanan Akshaya, Predhanekar Mohamed Imran, Samuthira Nagarajan
A series of novel A‐π‐D type organic small molecules have been designed, synthesized, and demonstrated for non‐volatile resistive switching WORM memory application. The electron‐deficient phenazine and quinoxaline units were coupled with various functionalized triphenylamine end caps to explore the structure‐property correlations. The photophysical investigations displayed considerable intramolecular
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Flexible Full-Inorganic Ultrathin Films with Stable Circularly Polarized Luminescence Covering the Visible to Near-Infrared Region ChemPhysChem (IF 2.9) Pub Date : 2024-03-20 Wenxuan Wu, Wenyan Yao, Lulu Zuo, Xinwei Li, Xuekang Yang, Yaling Liu, Zhiyong Tang
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A Rotational Study of 2‐tert‐Butylphenol and Its 1:1 Argon Complex ChemPhysChem (IF 2.9) Pub Date : 2024-03-19 Wenqin Li, Domingo Heras, Assimo Maris, Sonia Melandri, Alberto Lesarri, Luca Evangelisti
The chirped‐pulse Fourier Transform microwave spectrum of 2‐tert‐butylphenol, an industrial intermediate for the production of antioxidants, has been investigated in the 2‐8 GHz frequency range. The spectral analysis has allowed obtaining precise structural information on the most stable conformer and its complex with argon. The conformation of the monomer reveals that the hydroxyl group is coplanar