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Modeling interfacial electric fields and the ethanol oxidation reaction at electrode surfaces

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Phys. Chem. Chem. Phys., 2024, 26,27544-27560
DOI: 10.1039/D4CP02765E, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Yuhan Mei, Fanglin Che, N. Aaron Deskins
The electrochemical environment present at surfaces can have a large effect on surface reactivity.
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Near equivalence of polarizability and bond order flux metrics for describing covalent bond rearrangements

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Phys. Chem. Chem. Phys., 2024, 26,27459-27465
DOI: 10.1039/D4CP03337J, Paper
Lukas Kim, Teresa Head-Gordon
Identification of the breaking point for the chemical bond is essential for our understanding of chemical reactivity.
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Hydrogen bond network structures of protonated 2,2,2-trifluoroethanol/ethanol mixed clusters probed by infrared spectroscopy combined with a deep-learning structure sampling approach: the origin of the linear type network preference in protonated fluoroal

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Phys. Chem. Chem. Phys., 2024, 26,27751-27762
DOI: 10.1039/D4CP03534H, Paper
Po-Jen Hsu, Atsuya Mizuide, Jer-Lai Kuo, Asuka Fujii
Infrared spectroscopy combined with a deep-learning structure sampling approach reveals the origin of the unusual structure preference in protonated fluorinated alcohol clusters.
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Diffracting molecular matter-waves at deep-ultraviolet standing-light waves

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Phys. Chem. Chem. Phys., 2024, 26,27617-27623
DOI: 10.1039/D4CP03059A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ksenija Simonović, Richard Ferstl, Alfredo Di Silvestro, Marcel Mayor, Lukas Martinetz, Klaus Hornberger, Benjamin A. Stickler, Christian Brand, Markus Arndt
We demonstrate an optical 266 nm beamsplitter for molecular matter-waves, observing effects of optical molecular properties in the gas phase such as absorption cross section and polarisability.
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Hydrogen tunneling with an atypically small KIE measured in the mediated decomposition of the Co(CH3COOH)+ complex

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Phys. Chem. Chem. Phys., 2024, 26,27741-27750
DOI: 10.1039/D4CP02722A, Paper
Open Access
Simon U. Okafor, Gabriele Pinto, Michael Brdecka, William Smith, Tucker W. R. Lewis, Michael Gutierrez, Darrin J. Bellert
Rate-limiting hydrogen/deuterium tunneling rate constants are measured in the photon initiated decay of Co(CH3COOH)+ with small KIE values.
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Two-dimensional Janus XWZAZ' (X = S, Se, Te; A = Si, Ge; Z, Z' = N, P, As): candidates for photocatalytic water splitting and piezoelectric materials

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Phys. Chem. Chem. Phys., 2024, 26,27314-27324
DOI: 10.1039/D4CP03503H, Paper
Zhen Gao, Hongbo Wu, Yao He, Kai Xiong
Janus two-dimensional (2D) materials exhibit strong light absorption and high solar-to-hydrogen conversion efficiency, making them promising candidates for photocatalytic water splitting applications.
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Strategy for predicting catalytic activity of catalysts with hierarchical nanostructures

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Phys. Chem. Chem. Phys., 2024, 26,27371-27381
DOI: 10.1039/D4CP03102D, Paper
Zidi Zhu, Daoming Huan, Jingchao Yuan, Dan Zhang, Aijun Li, Jiujun Zhang
This study constructs a multiphysics model that successfully replicates experimental results, introducing an improved Thiele modulus to enhance the prediction of catalytic activity in hierarchical nanostructured SOFC electrodes.
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A theoretical investigation on the OER and ORR activity of graphene-based TM–N3 and TM–N2X (X = B, C, O, P) single atom catalysts by density functional theory calculations

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03779K, Paper
Jiaxiang Wu, Erjun Kan, Cheng Zhan
Promising ORR/OER single atom catalysts have been designed in the form of TM–N2X via DFT simulation.
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Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

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Phys. Chem. Chem. Phys., 2024, 26,27567-27582
DOI: 10.1039/D4CP02806F, Paper
D. Bostan, B. Mandal, D. Babikov
When the tested system is artificially forced to follow the same collision path in indistinguishable and distinguishable treatments, all the differences between the results of the two treatments disappear.
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Unveiling the potential of aluminum-decorated 3D phosphorus graphdiyne as a catalyst for N2O reduction

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Phys. Chem. Chem. Phys., 2024, 26,27677-27683
DOI: 10.1039/D4CP02686A, Paper
Shehzad Ahmed, Adnan Ali Khan, Danish Khan, Awais Ghani, Rashid Ahmad, Tian Xiaoqing, Imran Muhammad
This study reveals the exceptional reactivity and efficiency of 3D-Al/PGDYN catalysts for the reduction of N2O and CO with minimal energy barriers.
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Effects of oxidizer concentration and abrasive type on interfacial bonding and material removal in 4H-SiC polishing processes

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Phys. Chem. Chem. Phys., 2024, 26,27791-27806
DOI: 10.1039/D4CP03544E, Paper
Yuqi Zhou, Kezhong Xu, Yuhan Gao, Ziniu Yu, Fulong Zhu
Two different modes of material removal are defined based on the difference in the mode of atom removal, i.e., mechanical removal and removal associated with interfacial bonding.
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Performance of functionalized graphene oxide with organic radical scavengers in proton exchange membranes

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Phys. Chem. Chem. Phys., 2024, 26,27817-27828
DOI: 10.1039/D4CP03151B, Paper
Yu Hu, Jiaxing Wang, Shuai Wang, Yuan Feng
A diazonium salt reaction is used to prepare benzoic acid-functionalized graphene oxide as a bi-functional filler for a Nafion membrane, and the corresponding composite membrane has improved chemical durability and proton conductivity.
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Exploring the valleytronic, optical, and piezoelectric properties of Janus MoBXY2 (X = N, P; Y = S, Se, Te) monolayers for multifunctional applications

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03793F, Paper
Luogang Xie, Lingli Wang, YanDong Ma, Hongyan Lu, Yang Yang
Unveiling novel Janus MoBXY2 monolayers with unique valleytronic, optical, and piezoelectric properties for multifunctional applications.
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A combination of experimental and theoretical methods in evaluating triazole derivatives' mild steel corrosion inhibition ability in an acidic solution

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03537B, Paper
Ngo Hong Cat Van, Nguyen Quang Trung, Pham Dinh Tu Tai, Pham Cam Nam, Dinh Quy Huong
The introduction of many nitrogen heteroatoms into inhibitor molecules improves corrosion inhibition efficiency.
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Molten salt synthesized Tb3+, Pr3+ or Dy3+ single doped CaTa4O11 with persistent luminescence

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03989K, Paper
Yuhan Fan, Yongze Cao, Meiling Li, Sai Xu, Yichao Wang, Xizhen Zhang, Jinsu Zhang, B. J. Chen
A series of Tb3+, Pr3+ and Dy3+ monodoped CaTa4O11(CTO) persistent luminescence (PersL) phosphors have been successfully synthesized by molten salt method with KCl flux. The PersL color is green and...
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Influence of symmetry breaking on the absorption spectrum of crystal violet: from isolated cations at 5 K to room temperature solutions

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03825H, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Alexander Schäfer, Samuele Giannini, Dmitry Strelnikov, Theresa Mohr, Fabrizio Santoro, Javier Cerezo, Manfred M. Kappes
Theoretical and experimental spectroscopy of crystal violet resolves the influence of temperature and symmetry breaking on absorption properties in different environments.
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Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) – a combined DFT/experimental study

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02947J, Paper
Paulo Roberto Garcês Gonçalves, Heitor Avelino De Abreu, Luciano Andrey Montoro, Gabriela Cordeiro Silva, Angela de Mello Ferreira, Hélio Anderson Duarte
Unveiling the unique charge/discharge characteristics of akaganeite offers valuable insights into electron transfer mechanisms through experimental and DFT calculations.
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Unveiling distinct bonding patterns in noble gas hydrides via interference energy analysis

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP04028G, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Lucas Araujo, Marco A. C. Nascimento, Thiago M. Cardozo, Felipe Fantuzzi
SCGVB calculations show that in noble gas hydride ions NgH+ (Ng = He–Ar), energy well formation is driven by quantum interference. At equilibrium bond lengths, HeH+ and ArH+ exhibit covalent Ng+–H bonds, while NeH+ possesses a dative Ne → H+ bond.
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Effects of surface oxygen vacancy on CO2 adsorption and its activation towards C2H4 using metal (Cu, Pd, CuPd) cluster-loaded TiO2 catalysts: A first principles study

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03507K, Paper
Sajjad Hussain, Lina Zhang, Zhengzheng Xie, Jianjun Yang, Qiuye Li
The conversion of the highly selective CO2 reduction reaction (CO2RR) into desired value-added multicarbon compounds, like C2H4, is crucial, but it is mainly constrained by high energy barrier for C-C...
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Mechanistic Insights into CO2 Activation on Pristine, Vacancy-containing and Doped Goldene: A Single-Atom Layer of Gold

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Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03087G, Paper
Kamal Kumar, Nora Henriette De Leeuw, Jost Adam, Abhishek Kumar Mishra
Goldene, a one-atom-thick gold sheet, is an emerging graphene-like flat 2-dimensional material. In this study, the geometrical and electronic properties, as well as CO2 adsorption characteristics, of the pristine,...
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Density scaling and isodynes in glycerol-water mixtures

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP02231A, Paper
David B. Noirat, Bernhard Frick, Bo Jakobsen, Markus Appel, Kristine Niss
This paper presents dielectric and neutron spectroscopy data on two different glycerol-water mixtures at elevated pressures. Glycerol-water liquid mixtures have a high concentration of hydrogen bonds which usually is expected...
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Morphology optimization via pre-aggregation and miscibility matching in PM6:L8-BO ternary organic solar cells

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03206C, Paper
Chuyue Wei, Junwei Zhang, Jing Deng, Xiangyan Yang, Jiahui Luo, Zixiao Xu, Lin Zhang, Shuaishuai Yuan, Weihua Zhou
Pre-aggregation and miscibility matching accounting for morphology optimization in ternary organic solar cells based on a PM6:L8-BO system.
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Lattice thermal conductivity reduction in Ca3AlSb3 and Ca5Al2Sb6 by manipulating the covalent tetrahedral chain

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03574G, Paper
Chi Zhang, Wenya Zhai, Jingyu Li, Jianbo Zhu, Zengfu Ou, Lanwei Li, Peng-Fei Liu, Xiaobing Liu, Yuli Yan, Yongsheng Zhang
Exploring the origins of low thermal conductivity in Ca–Al–Sb compounds reveals structural interactions that enhance phonon scattering. Strategies involve substituting heavier atoms to disrupt covalent chains, thereby reducing thermal conductivity.
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Self-Healing in Dielectric Capacitors: a Universal Method to Computationally Rate Newly Introduced Energy Storage Designs

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03988B, Paper
Nadezhda Andreeva, Vitaly V. Chaban
Metalized-film dielectric capacitors provide lump portions of energy on demand. While the capacities of various capacitor designs are comparable in magnitude, their stabilities make a difference. Dielectric breakdowns – micro-discharges...
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Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series

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Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03677H, Paper
Francielle C Machado, Mateus M Quintano, Carlos Vital dos Santos Junior, Albano Carneiro Neto, Elfi Kraka, Ricardo Luiz Longo, Renaldo Tenorio Moura Jr.
{This study provides new theoretical insights into the vibrational spectra of Ln(III) complexes, along the lanthanide series by utilizing the LModeAGen protocol and integrating cutting-edge topological ideas. It provides a...
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Electronic Relaxation Pathways in Thio-Acridone and Thio-Coumarin: Two Heavy-Atom-Free Photosensitizers Absorbing Visible Light

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Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03720K, Paper
Open Access
Chris Acquah, Sean J. Hoehn, Sarah E. Krul, Steffen Jockusch, Shudan Yang, Sourav Kanti Seth, Eric Lee, Han Xiao, Carlos E. Crespo-Hernández
Heavy-atom-free photosensitizers (HAF-PSs) have emerged as a new class of photosensitizers aiming to broaden their applicability and versatility across various fields of the photodynamic therapy of cancers. The strategy involves...
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Intermolecular Hydrogen Bonding Delineates Stability of Non-canonical Adenine Base Pairs: A First-Principles Study

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP02875A, Paper
Nicholas Adu-Effah, Nabanita Saikia
Non-canonical nucleobase pairs differ from canonical Watson-Crick (WC) pairs in their hydrogen bonding patterns. This study uses density functional theory with empirical dispersion correction to examine the stability and electronic...
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Translational diffusion, molecular brightness, and energy transfer analysis of mEGFP-linker-mScarlet–I crowding biosensor using fluorescence correlation spectroscopy

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Published On ::

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03850A, Paper
Sarah A. Mersch, Clint McCue, Alexandros Aristidou, Erin D. Sheets, Arnold J. Boersma, Ahmed A. Heikal
Fluorescence correlation spectroscopy (FCS) is used for molecular brightness, Förster resonance energy transfer (FRET), protein–protein interactions, diffusion, and size analysis of mEGFP-linker-mScarlet–I constructs in crowded environment.
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Investigating Ni nanoparticles on CeO2 for methane dissociation: a comparative study of theoretical calculations and experimental insights

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01324G, Paper
Takaya Fujisaki, Yuta Tsuji, Phuc Hoan Tu, Tin Chanh Duc Doan, David S. Rivera Rocabado, Aleksandar Tsekov Staykov, Keiji Yashiro, Yusuke Shiratori
CeO2 supported with Ni nanoparticles has emerged as a promising catalyst for enhancing the efficiency of dry reforming of methane (DRM) reaction.
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Intermolecular interaction potential maps from energy decomposition for interpreting reactivity and intermolecular interactions

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03237C, Paper
Amin Kiani, Wentong Zhou, Lawrence M. Wolf
The development and application of intermolecular interaction potential maps to rationalize a range of interactions at the DFT level using suitable probes is described.
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Rationalizing polymorphism with local correlation-based methods: a case study of pnictogen molecular crystals

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03697B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ahmet Altun, Eduardo Schiavo, Michael Mehring, Stephan Schulz, Giovanni Bistoni, Alexander A. Auer
Combined Hartree–Fock plus London Dispersion (HFLD) and fragment-pairwise Local Energy Decomposition (fp-LED) enables computation of lattice energies, their breakdown into pairwise terms, and assessment of relative stability sources in polymorphs.
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Simulation study of the conformation and dynamics of substrate-supported ring and linear polymer films

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02794A, Paper
Jianhua Huang, Hongzhu Ji, Jin Zhang, Zhunpeng Wang
Ring polymers in substrate-supported films exhibit stronger adsorbability, less deformation, and similar dynamics suppression compared to linear polymers.
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Deciphering the spectroscopic and thermodynamic aspects of binding of biologically important antioxidants with the alkali induced state of human serum albumin

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03636K, Paper
Anjali Maheshwari, Nand Kishore
Protein–ligand interactions are crucial for developing and identifying novel therapeutic targets.
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Improved perovskite crystallization by antisolvent engineering in tin-perovskite photovoltaics

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02655A, Paper
Xin Zhang, Yu Liu, Xinyao Chen, Chunqian Zhang, Jigang Wang, Jin Cheng, Junming Li
By adding an appropriate proportion of DMS to the anti-solvent, the DMSO remaining in the tin-based perovskite films can be effectively extracted, resulting in films with better crystallography, and the devices have lower trap densities.
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Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03303E, Paper
Eline Desmedt, Michiel Jacobs, Mercedes Alonso, Freija De Vleeschouwer
The NLO response of hexaphyrins is traced back to its driving forces using kernel ridge regression and explainable machine learning. Orbital and charge-transfer based features play a key role, as opposed to aromaticity and geometrical descriptors.
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B92: a complete coating icosahedral B12 core-shell structure

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03471F, Communication
Yi-Sha Chen, Jing-Jing Guo, Peng-Bo Liu, Hui-Yan Zhao, Jing Wang, Ying Liu
Using first-principles calculations, this study unveils a spherically aromatic core-shell B12@B80 structure featuring a B12 icosahedral core, which is the minimum complete coating icosahedral B12 core-shell Bn cluster to date....
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Correlating Negative Thermal Expansion and Thermal Conductivity in Two-dimensional Carbon-based Materials

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03776F, Paper
Soumya Mondal, Ayan Datta
Negative thermal expansion (NTE) is a fascinating phenomenon where certain materials contract upon heating. The phonon transport properties of two-dimensional carbon-based allotropes are poorly understood in terms of their NTE...
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Annealing approach to form a nanotube from graphdiyne ribbon: A theoretical prediction

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03573A, Paper
Bo Song, Kun Cai, Jiao Shi, Qinghua Qin
A precisely controllable heat treatment process is critical for nanofabrication. We developed a two-step method to fabricate a graphdiyne nanotube (GNT) through heat treatment in an argon environment. Initially, we...
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Magnetic field enhanced discharge and water activation of atmospheric pressure plasma jet: effect of assistance region and underlying physico-chemical mechanism

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Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03938F, Paper
Xiongfeng Zhou, Bin Chen, Hua Liao, Kun Liu
Magnetic field-assistance holds the promise of becoming a new or complementary approach to enhance the efficiency of atmospheric pressure plasma jet (APPJ), but there is currently a lack of research...
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Breaking the Brownian Barrier: Models and Manifestations of Molecular Diffusion in Complex Fluids

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP01813C, Perspective
H. Srinivasan, Veerendra Kumar Sharma, Subhankur Mitra
Over a century ago, Einstein formulated a precise mathematical model for describing Brownian motion. While this model adequately explains the diffusion of micron-sized particles in fluids, its limitations become apparent...
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Identifying Winner-Takes-All Emergence in Random Nanowire Networks: an Inverse Problem

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03242J, Paper
Fábio Rangel Duarte, shardul mukim, Mauro Ferreira, Claudia Gomes da Rocha
Random nanowire networks (NWNs) are interconnects that enable the integration of nanoscopic building blocks (the nanowires) in a disorganized fashion, enabling the study of complex emergent phenomena in nanomaterials and...
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How climate change has helped vineyards in Britain thrive

By www.thehindu.com
Published On :: Fri, 18 Oct 2024 16:07:43 +0530

Discover the rise of English wines, from picturesque vineyards to award-winning bottles, amidst a changing climate and growing acclaim


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Disney’s new cruise set to sail in Singapore has Marvel and Pixar worlds onboard

By www.thehindu.com
Published On :: Fri, 18 Oct 2024 16:39:32 +0530

Disney Cruise Line’s first ship in Southeast Asia, Disney Adventure, will sail in Singapore from December 2025. Bookings for the same will be open from December 10, 2024


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For Cyrus Broacha, choosing a therapist is same as choosing a shampoo

By www.thehindu.com
Published On :: Fri, 18 Oct 2024 17:02:40 +0530

He goes for the cheapest and closest one


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Unfolding the beauty of origami

By www.thehindu.com
Published On :: Sun, 20 Oct 2024 09:00:00 +0530

Have you ever found a piece of paper and folded it into something beautiful like a flower or an aeroplane? If so, then you dabbled into the art of paper folding called Origami. From simple cranes to creative geometric stuff, origami is more than paper folding; it combines art, culture and science. Let’s unfold everything about origami!


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‘A Song From Where I Live’: Visual narrative dipped in nostalgia

By www.thehindu.com
Published On :: Mon, 21 Oct 2024 16:07:35 +0530

Architects and authors Smrithi Devakumar and Anusha Veluswamy on ‘A Song From Where I Live’ and their idea of picture books for all ages


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Breaking barriers: Display by neurodiverse artists at Salar Jung Museum in Hyderabad

By www.thehindu.com
Published On :: Tue, 22 Oct 2024 15:27:19 +0530

The Art Sanctuary presents a curated art show created by neurodiverse individuals, for the first time in Hyderabad


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Old Mahabalipuram Road, a late-night food haven for the young and old

By www.thehindu.com
Published On :: Tue, 22 Oct 2024 22:53:14 +0530


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Bengaluru in shades of grey, green and blue

By www.thehindu.com
Published On :: Wed, 23 Oct 2024 09:00:00 +0530

Jagdish Krishnaswamy, who is working on building a long-term urban ecological observatory in Bengaluru, says that blue, green, and grey infrastructure can be integrated to sustain urban biodiversity


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A documentary, new launches mark Hindustan Trading Company’s 50th anniversary

By www.thehindu.com
Published On :: Wed, 23 Oct 2024 17:46:35 +0530

Hindustan Trading Company turns 50 this week with new products, and a documentary on late founder PN Venketakrishnan


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