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CD ratio is not music to their ears

By www.thehindubusinessline.com
Published On :: Wed, 23 Jan 2013 15:32:40 +0530


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  • A J Vinayak
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Women in bank unions

By www.thehindubusinessline.com
Published On :: Thu, 07 Mar 2013 16:44:10 +0530


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  • A J Vinayak
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Pensioners’ hope for better service

By www.thehindubusinessline.com
Published On :: Fri, 19 Apr 2013 10:54:10 +0530

'This is not the age for us to eat chocolates'


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  • A J Vinayak
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The efficient triplet states formation of Se-modified PDI dimers and tetramers in solvents

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Phys. Chem. Chem. Phys., 2024, 26,27325-27331
DOI: 10.1039/D4CP00954A, Paper
Feijun Huang, Wenli Su, Yubo Yang, Hang Wang, Zhishan Bo, Pengfei Jing, Wenkai Zhang
The Se-modified PDI oligomers experience triplet states formation in the solvents, but there are differences in the efficiency of triplet state generation due to variations in molecular structure.
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In silico validation of allosteric inhibitors targeting Zika virus NS2B–NS3 protease

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Phys. Chem. Chem. Phys., 2024, 26,27684-27693
DOI: 10.1039/D4CP02867H, Paper
Yeng-Tseng Wang, Yuan-Chin Hsieh, Tin-Yu Wu
The Zika virus (ZIKV), a member of the Flaviviridae family, poses a major threat to human health because of the lack of effective antiviral drugs.
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Spintronic performance of bent zigzag phosphorene nanoribbons: effects of mechanical deformation and gate voltage

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Phys. Chem. Chem. Phys., 2024, 26,27363-27370
DOI: 10.1039/D4CP03470H, Paper
Rouhollah Farghadan
This study explores how bending and gate voltage tune the spintronic properties of zigzag phosphorene nanoribbons (ZPNRs) for advanced applications.
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Magneto-optical properties of heavily Fe-doped GaAs: a density functional approach

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Phys. Chem. Chem. Phys., 2024, 26,27510-27518
DOI: 10.1039/D4CP03101F, Paper
J. Zarpellon, D. H. Mosca, J. Varalda
Heavily Fe-doped GaAs, investigated using a DFT approach, reveals a spin polarized electronic band structure correlated with magnetic circular dichroism and complex Kerr and Faraday rotation angles in agreement with some previous experiments.
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Densification of sodium and magnesium aluminosilicate glasses at ambient temperature: structural investigations by solid-state nuclear magnetic resonance and molecular dynamics simulations

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Phys. Chem. Chem. Phys., 2024, 26,27348-27362
DOI: 10.1039/D4CP02431A, Paper
Millena Logrado, Yara Hellen Firmo Gomes, Tomiki Inoue, Shingo Nakane, Yoshinari Kato, Hiroki Yamazaki, Akihiro Yamada, Hellmut Eckert
Superposition of 17O triple-quantum magic-angle spinning NMR spectra of 20MgO–20Al2O3–60SiO2 (MAS**) and 20Na2O–20Al2O3–60SiO2 (NAS**) glasses prepared at ambient pressure (AP) and pressurized and decompressed at 25 GPa at room temperature (HP(25)).
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Structural and sorption characteristics of an aerogel composite material loaded with flufenamic acid: insights from MAS NMR and high-pressure NOESY studies

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Phys. Chem. Chem. Phys., 2024, 26,27301-27313
DOI: 10.1039/D4CP03217A, Paper
Valentina V. Sobornova, Valeriya V. Mulloyarova, Konstantin V. Belov, Alexey A. Dyshin, Peter M. Tolstoy, Mikhail G. Kiselev, Ilya A. Khodov
The structural and sorption characteristics of a composite material consisting of a silica aerogel loaded with flufenamic acid were investigated using a variety of nuclear magnetic resonance techniques.
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Cation effects and charge inversion contribute to the electrostatic stabilisation of protein bioconjugates in neat ionic liquids

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Phys. Chem. Chem. Phys., 2024, 26,27648-27659
DOI: 10.1039/D4CP01811G, Paper
Lokesh Soni, Raj Kumar, Kamendra P. Sharma, Ajay Singh Panwar
Dispersion of protein–polymer surfactant bioconjugates was stabilised by a combination of surface overcharging and steric exclusion of long chain cations in neat aprotic ionic liquid.
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A time-independent, variational method for studying the photodissociation of triatomic molecules

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Phys. Chem. Chem. Phys., 2024, 26,27519-27529
DOI: 10.1039/D4CP02771J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Marco Pezzella, Georgi Mitev, Sergei N. Yurchenko, Jonathan Tennyson, Alexander O. Mitrushchenkov
The photodissociation of molecules is becoming an increasingly important factor to consider in the evolution of exoplanets' atmospheres orbiting around UV-rich stars, as it leads to the enrichment of atmospheric complexity.
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Participation of transition metal atoms in noncovalent bonds

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Phys. Chem. Chem. Phys., 2024, 26,27382-27394
DOI: 10.1039/D4CP03716B, Paper
Steve Scheiner
All metals of the d-block are capable of forming σ and π-hole bonds to a nucleophile. Some of these bonds are typical of noncovalent bonds, but others are strong enough to be characterized as a covalent coordinate bond.
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The effect of hydrogen bonding on the π depletion and the π–π stacking interaction

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Phys. Chem. Chem. Phys., 2024, 26,27431-27438
DOI: 10.1039/D4CP02889A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Usman Ahmed, Dage Sundholm, Mikael P. Johansson
Calculations on molecules with self-complementary hydrogen bonding show that hydrogen bonds increase the energy of π–π stacking interactions.
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Oxidation of fine aluminum particles: thermally induced transformations in particle shells and kinetics of oxide nucleation

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Phys. Chem. Chem. Phys., 2024, 26,27602-27616
DOI: 10.1039/D4CP03355H, Paper
Andrey V. Korshunov
A submicron aluminum particle during oxidation is a shrinking spherical segment due to the growth of a single γ-Al2O3 nucleus.
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Comparing coupled cluster and composite quantum chemical methods for computing activation energies and reaction enthalpies of radical propagation reactions

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Phys. Chem. Chem. Phys., 2024, 26,27536-27543
DOI: 10.1039/D4CP03676J, Paper
Timothy B. Huber, Ralph A. Wheeler
The accuracy of DLPNO-CCSD(T)/CBS and composite methods G3(MP2)-RAD and CBS-RAD is assessed against CCSD(T)/aug-cc-pVTZ for activation energies and reaction enthalpies in hydrocarbon radical addition reactions relevant to free radical polymerization.
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An in-depth investigation of lead-free KGeCl3 perovskite solar cells employing optoelectronic, thermomechanical, and photovoltaic properties: DFT and SCAPS-1D frameworks

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, 26,27704-27734
DOI: 10.1039/D4CP02974G, Paper
Md. Tarekuzzaman, Mohammad Hasin Ishraq, Md. Shahazan Parves, M. A. Rayhan, Sohail Ahmad, Md. Rasheduzzaman, K A Al Mamun, M. Moazzam Hossen, Md. Zahid Hasan
Crystal structure of KGeCl3 and the design configuration of the KGeCl3-based PSC.
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Machine-learning-accelerated structure prediction of PtSnO nanoclusters under working conditions

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Phys. Chem. Chem. Phys., 2024, 26,27624-27632
DOI: 10.1039/D4CP03769C, Paper
Fanke Zeng, Wanglai Cen
Credible property calculations based on the structure prediction of multi-component catalyst clusters under working conditions via a machine-learning-accelerated genetic algorithm and ab initio thermodynamics approach.
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Hole-states in Li doped NiO: doping dependence of Zhang-Rice spectral weight

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Phys. Chem. Chem. Phys., 2024, 26,27735-27740
DOI: 10.1039/D4CP03373F, Paper
Suman Mandal, Krishnakumar S. R. Menon
The structural and spectroscopic evolution of Li-doped NiO, along with the behavior of doped hole states, are investigated using XRD and XAS.
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Modeling interfacial electric fields and the ethanol oxidation reaction at electrode surfaces

By pubs.rsc.org
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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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Electrochemical system of nitrogen-doped TiO2, Fe–N–C, and copper hexacyanoferrate electrodes for photo-assisted energy conversion in acidic wastewater treatment

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, 26,27498-27509
DOI: 10.1039/D4CP02063D, Paper
Bianca Tainá Ferreira, Matheus Martins, Fritz Huguenin
This study examines the electrochemical performance of nitrogen-doped TiO2, Fe–N–C, and CuHCF electrodes for energy conversion in acidic solution neutralization, capturing 62.9 kJ per mole of protons.
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Experimental and theoretical study of the Sn–O bond formation between atomic tin and molecular oxygen

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Phys. Chem. Chem. Phys., 2024, 26,27763-27771
DOI: 10.1039/D4CP03687E, Paper
Iakov A. Medvedkov, Anatoliy A. Nikolayev, Shane J. Goettl, Zhenghai Yang, Alexander M. Mebel, Ralf I. Kaiser
In this article, we combine state-of-art electronic structure calculations and crossed beam experiments to expose the reaction dynamics of 120Sn(3Pj) + 16O2(X3Σ−g) → 120Sn16O(X1Σ+) + 16O(3P) reaction that involve extensive ISC.
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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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Theoretical insight into photodeactivation mechanisms of adenine–uracil and adenine–thymine nucleobase pairs

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Phys. Chem. Chem. Phys., 2024, 26,27807-27816
DOI: 10.1039/D4CP02817A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Kinga Szkaradek, Robert W. Góra
Ab initio calculations elucidate plausible intramolecular photoinduced relaxation pathways involving ring puckering and an efficient intersystem crossing in A–U and A–T base pairs, potentially hindering electron-driven proton transfer detection.
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Simulated conformality of atomic layer deposition in lateral channels: the impact of the Knudsen number on the saturation profile characteristics

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP00131A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Christine Gonsalves, Jorge A. Velasco, Jihong Yim, Jänis Järvilehto, Ville Vuorinen, Riikka L. Puurunen
Systematic analysis of saturation profile characteristics allowed development of an extended slope method that relates the slope of the adsorption front to the sticking coefficient for any Knudsen number.
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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

By pubs.rsc.org
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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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Dynamics of ionic liquids by means of nuclear magnetic resonance relaxation – overview of theoretical approaches

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, 26,27248-27259
DOI: 10.1039/D4CP03183K, Review Article
Danuta Kruk, Elzbieta Masiewicz, Roksana Markiewicz, Rajendra Kumar Singh
Nuclear magnetic resonance relaxometry probes the translational and rotational dynamics of ionic liquids. To take advantage of this unique experimental potential, appropriate theoretical models are needed.
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Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement

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Phys. Chem. Chem. Phys., 2024, 26,27486-27497
DOI: 10.1039/D4CP03233K, Paper
Jon Zubeltzu, Elixabete Rezabal
Improved force field parameters refine H-bond network and long-range structure in carboxylic-acid-based deep eutectic solvents.
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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

By pubs.rsc.org
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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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First-principles study on the lithiation process of amorphous SiO anode for Li-ion batteries with Bayesian optimization

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Phys. Chem. Chem. Phys., 2024, 26,27561-27566
DOI: 10.1039/D4CP02533D, Paper
Ryoya Shintaku, Tomoyuki Tamura, Shogo Nogami, Masayuki Karasuyama, Takakazu Hirose
Bayesian optimization allows theoretical investigation of the lithiation process of amorphous SiO anode materials for lithium (Li) ion batteries (LIBs).
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Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

By pubs.rsc.org
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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

By pubs.rsc.org
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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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Experimental and simulation study of reverse micelles formed by aerosol-OT and water in non-polar solvents

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, 26,27772-27782
DOI: 10.1039/D4CP03389B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Angie Mat'usová, Georgina Moody, Peter J. Dowding, Julian Eastoe, Philip J. Camp
Small-angle neutron scattering and molecular dynamics simulations are used to characterise aerosol-OT reverse micelles. Simulations capture spontaneous self-assembly, compare favourably with experiments, and give microscopic information.
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Effects of oxidizer concentration and abrasive type on interfacial bonding and material removal in 4H-SiC polishing processes

By pubs.rsc.org
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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

By pubs.rsc.org
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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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Optimization of preparation conditions and design of device configurations for Cu3AsS4 solar cells: a combined study of first-principles calculations and SCAPS-1D device simulations

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03392B, Paper
Yi Huang, Changqing Lin, Yang Xue, Bingyuan Huang, Dan Huang
Former studies have investigated the band structure and optoelectronic properties of Cu3AsS4 and suggested that it is a promising photovoltaic (PV) absorber. However, its power conversion efficiency (PCE) from experiments...
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Laser-induced fabrication of a supercooled liquid droplet embedded in an ice microcrystal

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03529A, Paper
Shuichi Hashimoto, Takayuki Uwada
Near-IR laser-induced melting of ice microparticles proceeded with formation and growth of liquid domains in the ice lattice, resulting in a liquid droplet encapsulated in a microparticle.
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High-level ab initio characterization of the OH + CH3NH2 reaction

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01470G, Paper
Open Access
Balázs Gruber, Gábor Czakó
High-level ab initio computations considering post-CCSD(T), core correlation, scalar relativistic, and spin–orbit effects reveal the stationary-point properties and rate coefficients of the OH + CH3NH2 reaction.
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DFT rationalization of the mechanism and selectivity in a gold-catalyzed oxidative cyclization of diynones with alcohols

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01700E, Paper
Guowei Yan, Ji Ma, Simeng Qi, Alexander M. Kirillov, Lizi Yang, Ran Fang
The mechanism, regioselectivity, and chemoselectivity in a gold-catalyzed oxidative cyclization of diynones with alcohols to give furan-3-carboxylate derivatives were explored by density functional theory (DFT).
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Insight into physico-chemical properties of oxalatoborate-based ionic liquids through combined experimental-theoretical characterization

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02296C, Paper
Open Access
Matteo Palluzzi, Giorgia Mannucci, Akiko Tsurumaki, Matteo Busato, Maria Assunta Navarra, Paola D’Angelo
An anion–anion attraction was inferred from the thermal behavior of oxalate-borate ionic liquids and confirmed through computational methods.
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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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Effects of oxide platforms on the dynamics and reduction characteristics of hydrogen spillover

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03093A, Paper
Kazuki Shun, Akihito Fujimoto, Kohsuke Mori, Hiromi Yamashita
The interparticle hydrogen spillover can be facilitated over TiO2 and WO3 as a consequence of the interfacial diffusion of H+ and e− pairs, while the e− diffusion coupled with H+ is inhibited on MgO and CeO2.
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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

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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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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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The decisive role of Au in CO diffusion on Pt surfaces: a DFT study.

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03618B, Paper
Ana Lucia Reviglio, Paula Sofia Cappellari, German Jose Soldano, Marcelo Mario Mariscal, Gabriel Angel Planes
The modification of metallic surfaces with adsorbed atoms of a second metal is presented as an ideal method for producing electrocatalysts. In this work, we examined the role of Au...
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Synthesis and modification of boron nitride nanomaterials for gas sensors: from theory to application

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02137A, Review Article
Yan Zhang, Yan Wang, Cong Qin, Jianliang Cao
The synthesis and modification of BN based nanomaterials for gas sensors is summarized from theory to application.
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Water adsorption at the (010) and (101) surfaces of CuWO4

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02699C, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Xuan Chu, David Santos-Carballal, Nora H. de Leeuw
The copper tungstate CuWO4 surfaces tend to remain either dry or fully hydrated, depending on specific environmental conditions.
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