RSC – Phys. Chem. Chem. Phys. latest articles- Structural and Interfacial Behavior of Choline Chloride-Based DESs (CholCl:EG and CholCl:Urea) at Various Weight Percentages in Water Mixture August 5, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02735G, PaperRokhsareh Khodabandeh, Amin Reza ZolghadrThis study explores the impact of water on the molecular arrangement of reline and ethaline deep eutectic solvents (DESs) across varying concentrations ranging from 26 to 78 wt%. Given that...The content of this RSS Feed (c) The Royal Society of ChemistryRokhsareh Khodabandeh
- BaGe2P2 and BaGe2As2 pnictides as promising ferroelectric semiconductors for thin film solar cell August 4, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP02588E, PaperPurun-hanul Kim, Seungwu Han, Youngho KangFerroelectric semiconductors offer a unique route to enhance photovoltaic (PV) performance through spontaneous polarization-assisted separation of e–h pairs.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society […]Purun-hanul Kim
- Excited-state dynamics of cinnamate-based UV filters: bringing decay pathways to light by photoelectron velocity map imaging August 4, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02240A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ivan Romanov, Wim Roeterdink, Yorrick Boeije, Hugo Maurer, Wybren Jan BumaCinnamic acids and cinnamates are attracting considerable interest as starting point for the rational development of novel UV filters. Key to their […]Ivan Romanov
- Volatility, Thermodynamic Properties and Dispersion Interactions of Sulfur-Containing Tricyclic Molecular Materials August 4, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01485A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Reynaldo II Geronia, Štefan Kocian, Vojtech Stejfa, Ctirad CervinkaOrganic heterocyclic molecules play the role of precursors for various sophisticate materials from semiconductors to pharmaceuticals. Knowledge of their volatility is always an important […]Reynaldo II Geronia
- Parametrization of Gaussian Approximation Potential for the Global Optimization of Magnesium Clusters MgN (N≤100) August 4, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02189H, PaperIlya Sergeevich Steshin, Sergey Panteleev, Igor Valerievich Petukhov, Stanislav K. IgnatovA two-stage GridSearch combined with active learning was employed to optimize GAP model parameters for Mg clusters, enabling reliable structural predictions in the extrapolative domain Mgn, n > 50. Global...The content of this RSS Feed (c) The […]Ilya Sergeevich Steshin
- Investigating Halogen Bonds in Substituted Graphitic Carbon Nitride through Vibrational Spectroscopy August 4, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02395E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Daniel Devore, Thomas Ellington, Kevin ShufordThe graphitic carbon nitride (g -C3 N4 ) triazine backbone was substituted with OH, SH, and PH2 substituents to examine its potential for halogen bonding applications. A […]Daniel Devore
- Plasmon-Induced Resonant Energy Transfer and Flat Band Formation in Fe and Co Doped Ni(II) Hydroxide for Efficient Photocatalytic Oxygen Evolution August 4, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01022E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Benjamin W Kaufold, Parisa Nematollahi, Bernardo Barbiellini, Dirk Lamoen, Arun Bansil, Hana Cheng, Sijia S Dong, Sanjeev MukerjeeEnhancing photocatalytic oxygen evolution is vital for renewable energy. In this work, we demonstrate how […]Benjamin W Kaufold
- Unveiling the Effect of Choline Chloride on Hydrophobic Association of Methane August 4, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01919B, PaperPooja Nanavare, Rajarshi ChakrabartiElucidating how osmolytes influence hydrophobic interactions in small nonpolar solutes helps to explain their role in biology. This is crucial for understanding protein stability, enzyme-substrate binding, and membrane self-assembly. Motivated...The content of this RSS Feed (c) The Royal Society of ChemistryPooja Nanavare
- Unimolecular decomposition of pentacyclic carbonates: A computational kinetic study August 4, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01727K, PaperZhi-Min Wang, Du Wang, Wen-Jun Zhou, Xu-Peng Yu, Ling-Nan Wu, Zhen-Yu TianTo develop chemical kinetic models for the pyrolysis and combustion of pentacyclic carbonates, theoretical aspects of unimolecular decomposition reactions were studied, including ethylene carbonate (EC), propylene carbonate (PC), 2,3-butylene carbonate...The content of this RSS Feed (c) […]Zhi-Min Wang
- Atomic scale structure and dynamical properties of (TeO 2 ) 1–x (Na 2 O) x glasses through first-principles modeling and XRD measurements August 4, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01916H, PaperFiras Elkheir Shuaib, Assil Bouzid, Remi Piotrowski, Gaelle Delaizir, Pierre-Marie Geffroy, David Hamani, Raghvender Raghvender, Steve Dave Wansi Wendji, Carlo Massobrio, Mauro Boero, Guido Ori, Philippe Thomas, Olivier MassonWe resort to first-principles molecular dynamics, in synergy with experiments, to study structural evolution and Na + cation diffusion […]Firas Elkheir Shuaib
- A study on a clathrate-like transition for carbon dioxide + propane + water via molecular dynamics simulations August 3, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01451D, PaperArthur Benigno Weidmann, Luis Fernando Mercier Franco, Amadeu K Sum, Pedro de Alcântara de Alcântara Pessôa FilhoThe nucleation process of mixed clathrate hydrates, specifically carbon dioxide (CO2) and propane (C3H8) hydrates, has not been given a great focus in the literature, even though this system provides...The content […]Arthur Benigno Weidmann
- Calculation of consistent neutron-weighted total structure factors from coarse-grained simulation data August 3, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01390A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hima B Kolli, Maria Guadalupe Jimenez Serratos, James Doutch, Tristan G A Youngs, Thomas Fraser HeadenThe combined use of neutron scattering experiments with molecular simulation is increasingly being used to study multi-scale […]Hima B Kolli
- First-principles investigation of nitrogen doping effects on the capacitance behavior of V2CTx MXenes August 3, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01703C, PaperSruthi T., Mandira Das, Vincent MathewHetero-atom doping is a widely employed strategy to enhance the desired properties of nanomaterials.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of ChemistrySruthi T.
- Electrically switchable valley polarization and anomalous valley Hall effect in monolayer and bilayer NbS2 August 3, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02481A, PaperZheng Zhifan, Tengfei Cao, Chun-sheng Liu, Hua Hao, Shaohui Yu, Xiaohong Zheng, Yushen LiuAchieving electrically controlled valley polarization in ferrovalley materials is critical for their energyefficient valleytronic applications, yet electrical controllability of valley polarization has not been reported in most ferrovalley materials. In...The content of this RSS […]Zheng Zhifan
- Substituent effect on the excited state dynamics of bistable photochromic hydrazones August 3, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01160D, PaperMaria Taddei, Baihao Shao, Bruce S. Lickey, Qingkai Qi, Matthew D Liptak, Ivan Aprahamian, Mariangela Di DonatoHydrazones are among the most promising newly developed photochromic molecules, often exhibiting very high isomerization quantum yields, long and tunable half-lives and excellent photostability. It has recently been demonstrated that...The content […]Maria Taddei
- {\textbf{Rigid rotor state-to-state cross-sections and rates of the PH$_3$+H$_2$ collision}} August 3, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02236C, PaperAida BADRI, Faouzi Najar, Nicola Tasinato, Steve Ndengué, Hervé Tajouo Tela{Accurate interpretation of observational astronomical data requires reliable collisional rate coefficients for inelasting scattering events between interstellar molecules and the abundant buffer species. An averaged new potential energy surface (PES)...The content of this RSS Feed (c) The […]Aida BADRI
- Elucidating the Mechanism of Substrate Encapsulation in Supramolecular Resorcin[4]arene using Enhanced Sampling Simulations August 3, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02001H, PaperTanish Tyagi, Anmol Anmol, Tarak KarmakarSupramolecular cages have emerged as promising catalysts for diverse chemical transformations. Analogous to enzymes, these cage catalysts utilize non-covalent interactions to encapsulate substrates within their well-defined cavities, thereby enabling highly...The content of this RSS Feed (c) The Royal Society of ChemistryTanish Tyagi
- Molecular Packing-Dependent Thermal Decomposition Pathways in 3,4-Dinitrofurazanfuroxan: Insights from SCC-DFTB Molecular Dynamics Simulations July 31, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01115A, PaperShuang-Fei Zhu, Fangfang Hou, Jinxuan Xuan, Rui-Jun Gou, Shu-hai Zhang, Shang-biao Feng, Yang LiuThis work investigates the influence of molecular packing arrangements on the initial thermal decomposition mechanisms of 3,4-dinitrofurazanfuroxan (DNTF) using self-consistent charge density functional tight-binding (SCC-DFTB) molecular dynamics simulations. Ordered and...The content of this RSS […]Shuang-Fei Zhu
- Strain-Tunable MoSe2/ZrCl2 Heterostructures: First-Principles Insights into Photoegalvanic and Switching Device Performance July 31, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02174J, PaperZhonghui Xu, HongYang Yu, Bing Luo, Guogang Liu, Jiaxin Lu, Jie KangTwo-dimensional (2D) heterostructure materials, known for their tunable multifunctionality and low-dimensional confinement effects, offer vast potential for diverse applications. This work provides a comprehensive investigation of the electronic structure, transport...The content of this RSS Feed (c) […]Zhonghui Xu
- Cavity mediated enhancement of CISS in DNA junctions July 31, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02200B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Anqi Li, Michael GalperinUsing a model of the double-stranded DNA junction, we employ a nonequilibrium Green's function (NEGF) approach to theoretically study the chiral induced spin selectivity (CISS) effect both outside and […]Anqi Li
- Structural and Interfacial Behavior of Choline Chloride-Based DESs (CholCl:EG and CholCl:Urea) at Various Weight Percentages in Water Mixture August 5, 2025
