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Towards high-resolution water isotope analysis in ice cores using laser ablation – cavity ring-down spectroscopy

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Published On ::

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01054J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Eirini Malegiannaki, Pascal Bohleber, Daniele Zannoni, Ciprian Stremtan, Agnese Petteni, Barbara Stenni, Carlo Barbante, Bo M. Vinther, Vasileios Gkinis
A new micro-destructive technique for high-resolution water isotope analysis of ice samples using a Laser Ablation (LA) system coupled with a Cavity Ring Down Spectrometer (CRDS) is presented.
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Amidst tubers, roots in a rural set up

By www.thehindubusinessline.com
Published On :: Thu, 24 Jan 2013 13:03:21 +0530


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  • A J Vinayak
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The Big B way of branding

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Published On :: Thu, 21 Feb 2013 12:51:53 +0530


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  • A J Vinayak
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A bank from ‘Karnata’

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Published On :: Thu, 28 Feb 2013 11:05:01 +0530


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  • A J Vinayak
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Banks of Canara

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Published On :: Wed, 06 Mar 2013 14:46:56 +0530


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  • A J Vinayak
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All-women banks elsewhere

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Published On :: Wed, 06 Mar 2013 14:47:49 +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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Enter LPG, exit gobar gas

By www.thehindubusinessline.com
Published On :: Sat, 09 Mar 2013 13:11:28 +0530


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  • A J Vinayak
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Time for a trailer on Facebook

By www.thehindubusinessline.com
Published On :: Thu, 14 Mar 2013 11:03:14 +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 boy turns 100

By www.thehindubusinessline.com
Published On :: Fri, 03 May 2013 18:46:04 +0530

The popularity of the movie was determined by the amount at which the ticket was sold in black during those days. Higher the amount paid, most popular it was!


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  • A J Vinayak
b

Behind the glow: unveiling the nature of NanoLuc reactants and products

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, 26,27447-27458
DOI: 10.1039/D4CP02551B, Paper
Alessandro Bonardi, Michele Turelli, Giorgio Moro, Claudio Greco, Ugo Cosentino, Carlo Adamo
Among all the possible candidates involved in the NanoLuc bioluminiescnce, this computational analysis identifies the enol tautomer of furimazine as a probable reactive species and the zwitterionic forms of furimamide as the luminescent product.
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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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Densification of sodium and magnesium aluminosilicate glasses at ambient temperature: structural investigations by solid-state nuclear magnetic resonance and molecular dynamics simulations

By pubs.rsc.org
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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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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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Participation of transition metal atoms in noncovalent bonds

By pubs.rsc.org
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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

By pubs.rsc.org
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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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Near equivalence of polarizability and bond order flux metrics for describing covalent bond rearrangements

By pubs.rsc.org
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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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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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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

By pubs.rsc.org
Published On ::

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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Fundamental basis of mechanochemical reactivity

By pubs.rsc.org
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Phys. Chem. Chem. Phys., 2024, 26,27245-27247
DOI: 10.1039/D4CP90153C, Editorial
Adam A. L. Michalchuk, Francesco Delogu
This themed collection includes a collection of articles on the fundamental basis of mechanochemical reactivity.
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Theoretical insight into photodeactivation mechanisms of adenine–uracil and adenine–thymine nucleobase pairs

By pubs.rsc.org
Published On ::

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
Published On ::

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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Dynamics of ionic liquids by means of nuclear magnetic resonance relaxation – overview of theoretical approaches

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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

By pubs.rsc.org
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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
Published On ::

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

By pubs.rsc.org
Published On ::

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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Impact of valley degeneracy on the thermoelectric properties of zig-zag graphene nanoribbons with staggered sublattice potentials and transverse electric fields

By pubs.rsc.org
Published On ::

Phys. Chem. Chem. Phys., 2024, 26,27591-27601
DOI: 10.1039/D4CP03178D, Paper
David M. T. Kuo
This study investigates the band inversion of flat bands in zig-zag graphene nanoribbons (ZGNRs) using a tight-binding model.
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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
Published On ::

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

By pubs.rsc.org
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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

By pubs.rsc.org
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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
Published On ::

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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Molten salt synthesized Tb3+, Pr3+ or Dy3+ single doped CaTa4O11 with persistent luminescence

By pubs.rsc.org
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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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Laser-induced fabrication of a supercooled liquid droplet embedded in an ice microcrystal

By pubs.rsc.org
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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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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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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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20-electron exohedral alkaline-earth-metallofullerenes M(C60)3 (M = Ca, Sr, Ba)

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Published On ::

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03404J, Paper
Feiyang Huang, Jian Zhou, Tao Yang
Electron counting rules are powerful for determination of chemically stable complexes for various elemental groups. While the 18-electron rule has been established for transition metals, recent experiments have discovered that...
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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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First-principles study on stability, electronic and optical properties of 2D SbXY (X=Se/Te, Y=I/Br)Janus layers

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP04077E, Paper
Anjana E Sudheer , Amrendra Kumar, Tejaswini G, Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Chinnathambi Kamal, D. Murali
Motivated by the exceptional optoelectronic properties of 2D Janus layers (JLs), we explore the properties of group Va antimony-based JLs SbXY (X=Se/Te, Y=I/Br). From the Bader charges, the elec-tric dipole...
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Prediction of high-temperature superconductors at ambient pressure with diamond-like structures: B2CX (X = N, P)

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03755C, Paper
Yi Wan, Ying-Jie Chen, Shu-Xiang Qiao, Kai-Yue Jiang, Guo-Hua Liu, Na Jiao, Ping Zhang, Hong-Yan Lu
We predict B2CX (X = N, P) are standard phonon-mediated superconductors with Tc = 44.3–46.1 K, higher than most diamond-like superconductors. Coupling between metallic σ electrons and softened E phonons contributes greatly to their superconductivity.
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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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Insight into the potential of M–NbS2 (M = Pd, Ti and V) monolayers as anode materials for alkali ion (Li/Na/K) batteries

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Published On ::

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03744H, Paper
Meixia Xiao, Shuling Xu, Haiyang Song, Zhifei Sun, Jiaying Bi, Beibei Xiao
First-principles calculations were conducted to explore the effects of Pd, Ti and V doping on the performance of NbS2 monolayers as electrode materials for alkali ion batteries.
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Investigation on the combustion mechanism for NF3/H2 in DF/HF chemical lasers: a new perspective based on deep potential molecular dynamics simulations

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03014A, Paper
Yinhua Ma, Dongmei Mu, Meiheng Lv, Nan Wang, Huaxin Liu, Fangjian Shang, Jianyong Liu
Combustion-driven deuterium fluoride/hydrogen fluoride (DF/HF) lasers are a crucial type of chemical lasers.
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Crystallographic models of ribbons and ribbon-based J-aggregate nanotubes from the geometry of tube ends

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03559C, Paper
Valery V. Prokhorov, Kirill A. Prusakov, Sergey I. Pozin, Olga M. Perelygina, Eugene I. Mal’tsev, Alexander A. Nekrasov
We propose the procedure of establishing the crystal structure of ribbons and ribbon-based tubes on the basis of crystallographic analysis of the tube-end geometry.
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