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Physical Chemistry Chemical Physics

Current research reports and chronological list of recent articles..




The international scientific journal Physical Chemistry Chemical Physics - PCCP - is renowned as the journal of choice for fast publication of cutting-edge physical chemistry, chemical physics and biophysical chemistry.

The publisher is the Royal Society of Chemistry, UK. The copyright and publishing rights of specialized products listed below are in this publishing house. This is also responsible for the content shown.

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Additional research articles see Current Chemistry Research Articles. Magazines with similar content (physical chemistry and chemical physics):

 - Biophysical Chemistry.

 - Chemical Physics.

 - ChemPhysChem.

 - Doklady Physical Chemistry.

 - Faraday Discussions.

 - International Reviews in Physical Chemistry.

 - Journal of Chemical Physics.

 - Journal of Physical Chemistry A.

 - Journal of Physical Chemistry B.

 - Journal of Physical Chemistry C.

 - Journal of Physical Organic Chemistry.

 - Russian Journal of Physical Chemistry A.

 - Russian Journal of Physical Chemistry B.



Physical Chemistry Chemical Physics - Abstracts



Impact of Backbone Linkage Positions on the Molecular Aggregation Behavior of Polymer Photovoltaic Materials

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01060G, Paper
Jinyue Zhu, Yan Fang Liu, Shaohua Huang, Shuguang Wen, Xichang Bao, Mian Cai, Jingwen Li
It is imperative to advance the structure design of conjugated materials to achieve a practical impact on the performance of photovoltaic devices. However, the effect of the linkage positions (meta-,...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 21.05.2022


Compression-Induced Crimping of Boron Nanotubes from Borophenes: A DFT Study

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01824A, Paper
Xueqin Qin, Jia Liu, Yuewen Mu, Si-Dian Li
Several borophenes have been prepared successfully, but the synthesis of boron nanotubes are still very difficult. Our results suggest that the large flexibility of the borophene in combination with van...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 21.05.2022


B96: A Complete Core-Shell Structure with High Symmetry

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01865A, Communication
Linwei Sai, Xue Wu, Fengyu Li
A complete core-shell and highly symmetric B96 was designed. The core-shell B96 of Th symmetry is energy-favorable to the bilayer motif, and the core-shell structure can be well maintained during...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 21.05.2022


Effect of Au/HfS3 interfacial interactions on properties of HfS3-based devices

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01254E, Paper
Archit Dhingra, Alexey Lipatov, Michael J. Loes, Jehad Abourahma, Maren Pink, Alexander Sinitskii, Peter A. Dowben
X-ray photoemission spectroscopy (XPS) has been used to examine the interaction between Au and HfS3 at the Au/HfS3 interface. XPS measurements reveal the dissociative chemisorption of O2, leading to the...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 20.05.2022


Reply to the ‘Comment on “Terahertz pump–probe of liquid water at 12.3 THz”’ by A. F. G. van der Meer, PCCP, 2022, 24, D1CP05216K

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00565D, Comment
Fabio Novelli, Claudius Hoberg, Ellen M. Adams, J. Michael Klopf, Martina Havenith
The THz pump–probe signal was separated into different contributions including thermal, acoustic, and nonlinear components. As any thermal effect takes longer than 35 μs, the contribution by the acoustic and the non-linear signals can be deduced.
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Datum: 20.05.2022


Comment on “Terahertz pump–probe of liquid water at 12.3 THz” by F. Novelli, C. Hoberg, E. M. Adams, J. M. Klopf and M. Havenith, Phys. Chem. Chem. Phys., 2022, 24, 653–665

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D1CP05216K, Comment
A. F. G. van der Meer
The nonlinear response of water at the libration mode or scattering off a thermal grating? Questions are raised concerning the difference in the interpretation of the data for the static case and the water jet.
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Datum: 20.05.2022


Sizable magnetic entropy change in bismuth-substituted La0.75Bi0.1Na0.15MnO3 manganite

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00559J, Paper
Lozil Denzil Mendonca, M. S. Murari, Mamatha D Daivajna
The sample La0.75Bi0.1Na0.15MnO3 exhibits large ΔSMaxm of 4.4 J kg−1 K−1 near room temperature (RT) at low field of 1.5 T (LF). The coexistence of long and short-range interactions leading to first order like phase transition is responsible for LFRT magnetic entropy change.
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Datum: 20.05.2022


Recipes for superior ionic conductivities in thin-film ceria-based electrolytes

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01335E, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Dennis Kemp, Albert Tarancón, Roger A. De Souza
Two recipes to further increase the ionic conductivity of (Ce,Gd)O2 materials are derived from atomistic simulations: achieving a random distribution of Gd cations; and applying only 1 V to nm-thin samples to utilize field-accelerated ion conduction.
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The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 20.05.2022


Inflection point kinetics: plasmonic transition of silver and copper doped glasses

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01366E, Paper
Mariana Sendova, Corinne Laughrey
Two variants of an inflection point (IP) method for analysis of large sets of spectra, acquired in real time during non-plasmonic to plasmonic glass transformation are proposed. One of the...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 20.05.2022


Phthalo−carbonitride Nanosheet as Excellent N2 Reduction Reaction Electrocatalyst: A First−principles Study

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP00062H, Paper
Wei Xu, Xuxin Kang, Xiangmei Duan
Based on the density functional theory computation, a series of transition metal atoms anchored on phthalo−carbonitride (pc−C3N2) nanosheet have been investigated for the nitrogen reduction reaction (NRR). The results show...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 20.05.2022


Does [Tf2N]- Slither? Equivalence of Cation and Anion Self-diffusion Activation Volumes in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)amide.

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01130A, Paper
Kenneth R Harris, Mitsuhiro Kanakubo
It has been suggested by Suarez et al. that the bis(trifluoromethylsulfonyl)amide ion translates via a ‘slithering’ motion facilitated by cis-trans conversions and that this mechanism is hindered by a reduction...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 20.05.2022


Theoretical Insight into Anion Vacancies Healing Process during the Oxygen Evolution Reaction on TaON and Ta3N5

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01615J, Paper
Taifeng Liu, Qingyan Zhang, Qianyu Zhao
Anion vacancies are common defects in the materials, and they are usually much more stable on the outmost surface. These vacancies sometimes are taken as activity sites in some reactions...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 19.05.2022


Thermal expansion of free volume in “classic” and regulated dimethacrylates: photocured directly and via mask to study pillar formation

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP00882C, Paper
Giovanni Consolati, Fiorenza Quasso, Erkin Yaynik, Francesco Briatico-Vangosa, Ondrej Šauša, Katharina Ehrmann, Helena Švajdlenková
The temperature dependence of free volume in dimethacrylates (poly2M), cured by direct irradiation (poly2M-A) or via mask (poly2M-B), and in thiol-based 2M sample (poly2M-co-EDDT) was investigated by positron annihilation lifetime...
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Datum: 19.05.2022


Toward size-dependent thermodynamics of nanoparticles from quantum chemical calculations of small atomic clusters: a case study of (B2O3)n

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01672A, Paper
Boris I. Loukhovitski, Alexey V. Pelevkin, Alexander S. Sharipov
A method for obtaining temperature-dependent thermodynamics of arbitrary-sized particles from DFT calculations of the small clusters via extrapolation of the basic underlying properties rather than the thermodynamic functions themselves.
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Datum: 19.05.2022


Plasma-promoted reactions of the heterobimetallic anions CuNb− with dinitrogen and subsequent reactions with carbon dioxide: formation of C−N bonds

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01817A, Paper
Lan-Ye Chu, Yongqi Ding, Ming Wang, Jia-Bi Ma
The acivation and functionalization of dinitrogen with carbon dioxide into useful chemicals containing C−N bonds are significant research projects but highly chanllenging. Herein, we report that N2 molecules are dissociated...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 19.05.2022


Selective NMR detection of individual reaction components hyperpolarised by reversible exchange with para-hydrogen

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01657E, Paper
Philip Laurence Norcott
NMR spectroscopy can sometimes be hampered by two inherent weaknesses: low sensitivity and overlap of signals in complex mixtures. Hyperpolarisation techniques using para-hydrogen (including the method known as SABRE) can...
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Datum: 19.05.2022


Macromolecular Crowding Effect on the Structure, Function, Conformational Dynamics and Relative Domain Movement of a Multi-Domain Protein as a function of Crowder Shape and Interaction

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D1CP04842B, Paper
Nilimesh Das, Pratik Sen
The cellular environment is crowded by macromolecules of various sizes, shapes, and charges, which modulate protein structure, function and dynamics. Herein, we contemplated the effect of three different macromolecular crowders:...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 19.05.2022


Improving the Accuracy of the Variational Quantum Eigensolver for Molecular Systems by the Explicitly-Correlated Perturbative [2]R12-Correction

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP00247G, Paper
Philipp Schleich, Jakob Kottmann, Alan Aspuru-Guzik
We provide an integration of the universal, perturbative explicitly correlated [2]R12-correction in the context of the Variational Quantum Eigensolver (VQE). This approach is able to increase the accuracy of the...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 19.05.2022


Influence of the extent of hydrophobicity on water organization and dynamics on 2D graphene oxide surfaces

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D1CP03962H, Paper
M. Rajasekaran, Ganapathy Ayappa
Graphene oxide (GO) nanomaterials are being extensively explored for a wide spectrum of applications, ranging from water desalination to fuel cell applications due to their tunable mechanical, thermal, and electrical...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 19.05.2022


Chaotropic Effect of Ions on the Self-Aggregating Propensity of Whitlock’s Molecular Tweezer

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP00033D, Paper
Madhusmita Devi, Sandip Paul
Molecular Tweezers feature the first class of artificial receptors to pique the interest of researchers and emerge as an effective therapeutic candidate. The tweezers’ exceptional structure and exquisite binding specificity,...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 19.05.2022


Machine-learning-assisted molecular design of phenylnaphthylamine-type antioxidants

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP00083K, Paper
Shanda Du, Xiujuan Wang, Runguo Wang, Ling Lu, Yanlong Luo, Guohua You, Sizhu Wu
In this study, a total of 302 molecular structures of phenylnaphthylamine antioxidants based on N-phenyl-1-naphthylamine and N-phenyl-2-naphthylamine skeletons with various substituents were modeled by exhaustive methods. Antioxidant parameters, including the...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 19.05.2022


Supraballs as spherical solid 3D superlattices of hydrophobic nanocrystals dispersed in water: Nanoarchitectonics and Properties

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP00566B, Perspective
Marie Paule Pileni
Here we use a water dispersive 3D suprastructure of ferrite (Fe3O4) nanocrystals called supraballs. They are solid spherical assemblies of hydrophobic nanocrystals with a rather low Young modulus compared to...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 19.05.2022


A Deeper Analysis of the Role of Synchronicity on the Bell-Evans-Polanyi Plot in Multibond Chemical Reactions: A Path-Dependent Reaction Force Constant

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01460B, Paper
César Barrales-Martínez, Pablo Jaque
The role of the degree of synchronicity in the formation of the new single-bonds in a large set of 1,3-dipolar cycloadditions and its relation in the fulfilment of the classical...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 19.05.2022


Correction: Character angle effects on dissociated dislocation core energy in aluminum

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP90080G, Correction
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
X. W. Zhou, M. E. Foster
To cite this article before page numbers are assigned, use the DOI form of citation above.
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Datum: 18.05.2022


Evaluating the Behaviour of Deep Eutectic Solvent Electrolytes on 2D Ca2C MXene Anode for the Li-Ion Batteries

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01155G, Paper
Tahereh Ghaed-sharaf, Akbar Omidvar
The rechargeable Li-ion batteries (LIBs) are one of the green energy storage that has been utilized in large-scale devices. Hence, improving the LIBs performance play a crucial role in many...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 18.05.2022


Catalyst-free CO2 Hydrogenation with BH3NH3 in Water: DFT Mechanistic Insights

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP00590E, Communication
Zheng-wang Qu, Hui Zhu, R. Streubel, Stefan Grimme
Extensive DFT calculations show that BH3NH3 may transfer dihydrogen to CO2 rather than HCO3- in water over a barrier of 25.9 kcal/mol, followed by faster hydride transfer from borate anions...
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Datum: 18.05.2022


Exploring the excited-state charge transfer fluorescence profile of 7-hydroxycoumarin and 2-methylimidazole – a combined X-ray diffraction and theoretical approach

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01235A, Paper
Bryson A. Hawkins, Elias Najib, Jonathan J. Du, Felcia Lai, James A. Platts, Paul W. Groundwater, David E. Hibbs
This study investigated and rationalised the fluorescence modulation of 7-hydroxycoumarin in response to changing concentrations of 2-methylimidazole using low-cost quantum mechanical calculations from single crystal X-ray geometries.
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Datum: 18.05.2022


Theoretical investigation of the cooperative effect of solvent: a case study

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D1CP05388D, Paper
Caio Moraes Porto, Lucas Chuman Santana, Nelson Henrique Morgon
The effect of solvent was investigated at the DFT level, M06-2X/6-31++G(d,p), for the implicit, namely the universal solvent model based on solute electron density (SMD), and hybrid solvation models, and...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 18.05.2022


Advances in the {\sc ocean-3} spectroscopy package

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01030E, Perspective
John Vinson
The {\sc ocean} code for calculating valence- and core-level spectra using the Bethe-Salpeter equation is briefly reviewed. {\sc ocean} is capable of calculating optical absorption, near-edge x-ray absorption or non-resonant...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 18.05.2022


Small Practical Cluster Models for Perovskites Based on the Similarity Criterion of Central Location Environment and Their Applications

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP00562J, Paper
Yan Chen, Xun-Lei Ding, Luo-Na Yang, Ya-Ya Wang, Joseph Israel Gurti, Meng-Meng Wang, Wei Li, Xin Wang, Weijie Yang
Developing universal theoretical models of perovskite (often denoted as ABX3) can contribute to the rational design of novel perovskite photovoltaic materials. However, fewer models can successfully apply to study the...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 18.05.2022


Nanoparticles regulate topological defects during molecularly controlled elastomer formation

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01381A, Paper
Kishore Kumar Sriramoju, Sangram Rath, Debargha Sarkar, Kathi Sudarshan, Pradeep Kumar Pujari, G. Harikrishnan
We experimentally show that nanoparticles (NPs) can significantly regulate the topological defects during a molecularly controlled elastomeric synthesis. Using positron annihilation lifetime spectroscopy, we demonstrate this on well-defined model systems...
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Datum: 18.05.2022


Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution with relativistic quantum embedding calculations

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D1CP05836C, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Richard Asamoah Opoku, Celine Toubin, Andre Severo Pereira Gomes
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of...
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 18.05.2022


Electrochemical evaluation of the de-/re-activation of oxygen evolving Ir oxide

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP00828A, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Georgios Papakonstantinou, I. Spanos, An Phuc Dam, Robert Schloegl, Kai Sundmacher
Understanding the influence of dynamic and stationary polarization on the deactivation of state-of-the-art IrOx catalysts is imperative for the design and operation of robust and efficient proton exchange membrane water...
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Datum: 18.05.2022


The impact of the cation alkyl chain length on the wettability of alkylimidazolium-based ionic liquids at the nanoscale

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP01868C, Paper
José C.S. Costa, Alexandre Alves, Margarida Bastos, Luis Belchior Santos
Ionic liquids (ILs) have been widely used for energy storage and conversion devices due to their negligible vapor pressure, high thermal stability, and outstanding interfacial properties. Notably, the interfacial nanostructure...
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Datum: 18.05.2022


Determining nanorod dimensions in dispersion with size anisotropy nanoparticle tracking analysis

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00432A, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
William H. Hoffmann, Bo Gao, Niall M. C. Mulkerns, Alexander G. Hinton, Simon Hanna, Simon R. Hall, Henkjan Gersen
Size anisotropy nanoparticle tracking analysis uses diffusion and scattering polarisation state to measure nanorod dimensions in dispersion.
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Datum: 18.05.2022


On the Propensity of Formation of Cyclobutane Dimers in Face-to-Face and Face-to-Back Uracil Stacks in Solution

Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
DOI: 10.1039/D2CP00495J, Paper
Branislav Milovanović, Jurica Novak, Mihajlo Etinski, Wolfgang Domcke, Nadja Doslic
UV irradiation of RNA leads to the formation on intra- and inter-strand crosslinks of cyclobutane type. Despite the importance of this reaction, relatively little is know about how the mutual...
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Datum: 18.05.2022


Similarity between the redox potentials of 3d transition-metal ions in polyanionic insertion materials and aqueous solutions

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00383J, Paper
Kingo Ariyoshi
The redox potentials of the transition-metal ions in polyanionic materials with three distinct structures (olivine, NASICON, and MOXO4-type structures) were very similar to those in aqueous solution (aqua-complexes of [M(H2O)6]n+).
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Datum: 18.05.2022


Infrared spectroscopy of Be(CO2)4+ in the gas phase: electron transfer and C–C coupling of CO2

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01788A, Paper
Yang Yang, Yangyu Zhou, Xiaoyang Jin, Guanjun Wang, Mingfei Zhou
Infrared spectroscopy and theoretical calculations confirm that the Be(CO2)4+ complex exists as two structural isomers. One involves a bent η1-O coordinated CO2 ligand and the other has a metal oxalate C2O4 moiety.
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Datum: 16.05.2022


Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn–Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01585D, Perspective
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
E. J. Baerends
Objections are raised against the straight-line behavior of the energy for fractional electron number and its basis in thermodynamical (grand canonical ensemble) considerations. It is not “the exact DFT for noninteger electron systems”.
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Datum: 16.05.2022


Delving into guest-free and He-filled sI and sII clathrate hydrates: a first-principles computational study

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00701K, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Raquel Yanes-Rodríguez, Adriana Cabrera-Ramírez, Rita Prosmiti
Computational first-principles investigations on structural properties and stability of He@sI and He@sII clathrate hydrate crystals.
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Datum: 13.05.2022


A theoretical study on spontaneous dipole orientation in ice structures

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00360K, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
S. Rasoul Hashemi, Martin R. S. McCoustra, Helen J. Fraser, Gunnar Nyman
The calculated field becomes smaller as the substrate temperature rises and finally falls to zero at Ts ≥ 110 K.
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Datum: 13.05.2022


Taming non-radiative recombination in Si nanocrystals interlinked in a porous network

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00325B, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Rihan Wu, Elida Nekovic, Jack Collins, Catherine J. Storey, Leigh T. Canham, Miguel Navarro-Cía, Andrey Kaplan
It is possible to control the source of recombination in the same sample of porous silicon by applying a cyclic sequence of hydrogenation–oxidation–hydrogenation processes and, consequently, switching on-demand between Shockley–Read–Hall and Auger recombinations.
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Datum: 13.05.2022


Nucleophilicity of the boron atom in compounds R–B, (R = F, Cl, Br, I, CN, NC, CH3, SiH3, CF3, H): a new look at the inductive effects of the group R

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01565J, Communication
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Ibon Alkorta, Anthony Legon
Nucleophilicities NR–B of molecules R–B (R = F, Cl, Br, I, CN, NC, CH3, SiH3, CF3, H) are determined from the equilibrium dissociation energies De of 70 hydrogen-bonded complexes R–B⋯HX (X = F, Cl, Br, I, HCN, HCCH, HCP).
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Datum: 13.05.2022


Influence of picolinate ancillary ligands on unique photophysical properties of Ir(ppz)2(LX)

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01071B, Paper
Daehoon Kim, Mina Ahn, Kyung-Ryang Wee, Dae Won Cho
Comparing to Ir(ppz)3, Ir(ppz)2(LX) emits a red-shifted phosphorescence of caused by an interligand energy transfer between the ppz and LX ligands. Especially, Ir(ppz)2(picOH) showed an intramolecular proton transfer in the excited singlet state.
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Datum: 13.05.2022


Neighborhoods and functionality in metals

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D1CP04787F, Paper
M. Rajivmoorthy, T. R. Wilson, M. E. Eberhart
Functional groups and associated neighborhoods were recovered in metals; suggesting that metallic properties result from the local electron density.
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Datum: 11.05.2022


Hydrogen bond redistribution effects in mixtures of protic ionic liquids sharing the same cation: non-ideal mixing with large negative mixing enthalpies

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01209J, Paper
Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek
We report a joint experimental and theoretical study of the hydrogen bond redistribution in mixtures of two protic ionic liquids sharing the same cation: triethylammonium–methanesulfonate and triethylammonium–trifluoromethanesulfonate.
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Datum: 11.05.2022


A rationale for non-linear responses to strong electric fields in molecular dynamics simulations

Phys. Chem. Chem. Phys., 2022, 24,11654-11661
DOI: 10.1039/D1CP04466D, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Paolo Marracino, Alessandra Paffi, Guglielmo d’Inzeo
Many approaches for calculation of the field-dependent electric properties of water solutions rely on the Onsager and Kirkwood theories of polar dielectrics.
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Datum: 10.05.2022


Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01303G, Tutorial Review
Ina Østrøm, Md. Anower Hossain, Patrick A. Burr, Judy N. Hart, Bram Hoex
First-row TMOs have remarkable properties that are appealing in materials design for technological applications. Their electronic structure can be modelled with DFT, but this requires careful considerations due to strong correlation effects of 3d orbitals.
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Datum: 10.05.2022


An orbital principle to design P2-NaxMO2 cathode materials for sodium-ion batteries

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00304J, Paper
Lu Tong, Pengju Ma, Jiaohong Shu, Lili Wang, Guanglong Chen, Jianbao Wu, Yiming Mi, Xinxin Zhao
We studied the influences that 3d transition metals have on the cohesive energies, structural changes and operating voltages of P2-NaxMO2 during discharge based on first-principles calculations.
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Datum: 10.05.2022


Dual doping with cations and anions for enhancing the structural stability of the sodium-ion layered cathode

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D1CP05327B, Paper
Kyoungmin Min
Structural stability improvement by cation and anion dual doping.
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Datum: 10.05.2022


A computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D1CP02170B, Paper
Kai Ma, Di Zheng, Weijie Yang, Chongchong Wu, Shuai Dong, Zhengyang Gao, Xiaojun Zhao
The FeSA@Vs-N3 adsorbent has the largest adsorption ability for As2, As4, AsO and AsH3. The adsorption capacity of AsO is relatively stronger. After the competitive adsorption, AsO occupies the adsorption site at 300–900 K.
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Datum: 05.05.2022


Molecular interactions of ionic liquids with SiO2 surfaces determined from colloid probe atomic force microscopy

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00483F, Communication
Yudi Wei, Zhongyang Dai, Yihui Dong, Andrei Filippov, Xiaoyan Ji, Aatto Laaksonen, Faiz Ullah Shah, Rong An, Harald Fuchs
The interaction parameters of ionic liquids with SiO2 are derived from colloid probe atomic force microscopy force–distance data, and used directly in molecular dynamics simulations to compute the self-diffusion coefficients of confined ionic liquids.
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Datum: 05.05.2022


Prediction of SiS2 and SiSe2 as promising anode materials for sodium-ion batteries

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01184K, Paper
Xianpeng Wang, Lu Wang, Youyong Li
We predict SiS2 and SiSe2 as the promising electrode materials for sodium-ion batteries with high capacities and desirable voltages.
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Datum: 05.05.2022


Quantifiable models for surface protonic conductivity in porous oxides – case of monoclinic ZrO2

Phys. Chem. Chem. Phys., 2022, 24,11856-11871
DOI: 10.1039/D1CP05668A, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Xinwei Sun, Jie Gu, Donglin Han, Truls Norby
Four quantifiable models are introduced to describe surface protonic conductivity in porous ZrO2.
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Datum: 05.05.2022


Optical absorption and shape transition in neutral SnN clusters with N ≤ 40: a photodissociation spectroscopy and electric beam deflection study

Phys. Chem. Chem. Phys., 2022, 24,11616-11635
DOI: 10.1039/D2CP01171A, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Andreas Lehr, Filip Rivic, Marc Jäger, Martin Gleditzsch, Rolf Schäfer
Quantum-chemically supported electric beam deflection and photodissociation spectroscopy reveal the shape evolution and optical absorption of small Sn clusters with focus on the rotational, vibrational, multiphoton and dissociation characteristics.
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Datum: 04.05.2022


Stabilization of phenanthrene anions in helium nanodroplets

Phys. Chem. Chem. Phys., 2022, 24,11662-11667
DOI: 10.1039/D2CP00991A, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Siegfried Kollotzek, Farhad Izadi, Miriam Meyer, Stefan Bergmeister, Fabio Zappa, Stephan Denifl, Olof Echt, Paul Scheier, Elisabeth Gruber
Phenanthrene anions are stabilized in the ultracold environment of helium nanodroplets. Gentle shrinking of the helium matrix by collisions with helium gas makes the bare phenanthrene anion visible by high-resolution mass spectrometry.
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Datum: 04.05.2022


Probing the mechanisms of enhanced crystallisation of APS in the presence of ultrasound

Phys. Chem. Chem. Phys., 2022, 24,11552-11561
DOI: 10.1039/D1CP05701D, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Peter R. Birkin, Jack J. Youngs, Tadd T. Truscott, Silvana Martini
Both bubbles and associated mechanical forces, enhance crystallisation of a lipid sample through primary and secondary effects.
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Datum: 04.05.2022


Multi-channel photodissociation dynamics of 14N2 in its b′ 1Σ+u(ν = 20) state

Phys. Chem. Chem. Phys., 2022, 24,11544-11551
DOI: 10.1039/D2CP01148D, Paper
Pan Jiang, Liya Lu, Min Liu, Hong Gao
Branching ratios into N(4S) + N(2D3/2,5/2), N(4S) + N(2P1/2,3/2) and N(2D3/2,5/2) + N(2D3/2,5/2) strongly depend on rotational levels, which reveals the multi-channel photodissociation dynamics of 14N2 in its b′ 1Σ+u(ν = 20) state.
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Datum: 04.05.2022


Photoinduced reaction mechanisms in prototypical and bathy phytochromes

Phys. Chem. Chem. Phys., 2022, 24,11967-11978
DOI: 10.1039/D2CP00020B, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
María Fernández López, Margarethe Dahl, Francisco Velázquez Escobar, Hernán Ruy Bonomi, Anastasia Kraskov, Norbert Michael, Maria Andrea Mroginski, Patrick Scheerer, Peter Hildebrandt
Resonance Raman and IR spectroscopies reveal a common mechanistic pattern of prototypical and bathy phytochrome including chromophore isomerization, proton transfer, and protein structural changes.
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Datum: 04.05.2022


Absorption behavior of doxorubicin hydrochloride in visible region in different environments: a combined experimental and computational study

Phys. Chem. Chem. Phys., 2022, 24,12027-12035
DOI: 10.1039/D1CP05182B, Paper
Cheng Giuseppe Chen, Alessandro Nicola Nardi, Mauro Giustini, Marco D'Abramo
The experimental absorption measurements and an advanced treatment of quantum-mechanical and molecular dynamics data are here combined to provide a complete picture of the absorption behavior doxorubicin hydrochloride (DX) in different environments.
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Datum: 04.05.2022


VCD spectroscopy reveals conformational changes of chiral crown ethers upon complexation of potassium and ammonium cations

Phys. Chem. Chem. Phys., 2022, 24,11721-11728
DOI: 10.1039/D2CP01309F, Paper
Luisa Weirich, Gers Tusha, Elric Engelage, Lars V. Schäfer, Christian Merten
Analysis of the VCD spectra of the empty crown ether and its complex enable the characterization of conformational changes occurring upon guest encapsulation.
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Datum: 04.05.2022


Temperature-dependent kinetics of the atmospheric reaction between CH2OO and acetone

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01118B, Paper
Peng-Biao Wang, Donald G. Truhlar, Yu Xia, Bo Long
We calculated the kinetics of the simplest atmospheric reaction of a Criegee intermediate with a ketone by using our recently developed dual-level variational transition state theory scheme with the beyond-CCSD(T) electronic structure method W3X-L.
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Datum: 04.05.2022


Successive protonation of Lindqvist hexaniobate, [Nb6O19]8−: electronic properties and structural distortions

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00607C, Paper
Fernando Steffler, Roberto L. A. Haiduke
The successive protonation of hexaniobate in water was investigated theoretically, looking for the lowest energy structures in each step. Electron density analysis tools are employed to investigate the effect of protonation and electron transitions.
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Datum: 04.05.2022


Quantitative molecular simulations

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01211A, Perspective
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Kai Töpfer, Meenu Upadhyay, Markus Meuwly
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes.
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Datum: 04.05.2022


CsPbBr3 microarrays with tunable periodicity, optoelectronic and field emission properties using self-assembled polystyrene template and co-evaporation method

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00955B, Paper
ChunWei Zhou, Yu Huang, YinLong Zhang, Bin Lu, YiFeng Xu, QuanLin Ye, XuXin Yang, JianQiang Zhong, Jian-Xin Tang, HongYing Mao
The booming growth of all inorganic cesium lead halide perovskites in optoelectronic applications has prompted extensive research interest in the fabrication of ordered nanostructures or microarrays for enhanced device performances.
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Datum: 03.05.2022


Adsorption of amphiphilic grafted polymers as polymer corrosion inhibitors: insights from mesoscopic simulations

Phys. Chem. Chem. Phys., 2022, 24,11992-12001
DOI: 10.1039/D2CP00504B, Paper
Javier Díaz, Marko Soltau, Martin Lísal, Paola Carbone, Ignacio Pagonabarraga
Dissipative particle dynamics are used to study the conformation and adsorption behaviour of amphiphilic grafted polymers at surfaces. Various morphologies are identified depending on the chemical interactions, grafting density and concentration.
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Datum: 03.05.2022


Role of post-CCSD(T) corrections in predicting the energetics and kinetics of the OH˙ + O3 reaction

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D1CP05228D, Paper
Philips Kumar Rai, Pradeep Kumar
The present work investigates the OH˙ + O3 reaction by means of chemical kinetics and quantum chemical calculations.
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Datum: 03.05.2022


Mechanical relaxation of functionalized carbosilane dendrimer melts

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00805J, Paper
Nadezhda N. Sheveleva, Maxim Dolgushev, Erkki Lähderanta, Denis A. Markelov
Functionalization of the internal structure of dendrimers is a new way to give tailored properties to the dendrimers.
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Datum: 03.05.2022


Enhancement of thermal stability of proteinase K by biocompatible cholinium-based ionic liquids

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D1CP04782E, Paper
Rui Li, Zhuo Liu, Fan Jiang, Yang Zhao, Guangyu Yang, Liang Hong
The anions of cholinium-based IL molecules interact with the protein through hydrogen bonding and other interactions, causing great influence on the thermal stability and enzymatic activity of proteinase K.
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Datum: 03.05.2022


On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments

Phys. Chem. Chem. Phys., 2022, 24,11931-11944
DOI: 10.1039/D2CP00772J, Paper
A. Sánchez-Mansilla, C. Sousa, R. K. Kathir, R. Broer, T. P. Straatsma, C. de Graaf
Two different approaches have been implemented to include the effect of dynamic electron correlation in the Non-Orthogonal Configuration Interaction for Fragments (NOCI-F) method.
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Datum: 02.05.2022


QM/MM investigation of the catalytic mechanism of processive endoglucanase Cel9G from Clostridium cellulovorans

Phys. Chem. Chem. Phys., 2022, 24,11919-11930
DOI: 10.1039/D2CP00593J, Paper
Penghui Li, Mingsong Shi, Xin Wang, Dingguo Xu
QM/MM simulations revealed that the hydrolysis of cellohexaose catalyzed by Cel9G features the inverting mechanism and a conformation itinerary of 1S5/4H54E/4H54C1.
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Datum: 02.05.2022


Providing theoretical insight into the role of symmetry in the photoisomerization mechanism of a non-symmetric dithienylethene photoswitch

Phys. Chem. Chem. Phys., 2022, 24,11592-11602
DOI: 10.1039/D2CP00550F, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Edison Salazar, Suzanne Reinink, Shirin Faraji
Dithienylethene photoswitches have shown to be excellent candidates in the design of efficient optoelectronic devices, due to their high photoisomerization quantum yield, for which symmetry is suggested to play a crucial role.
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Datum: 02.05.2022


Statistical vibrational autodetachment and radiative cooling rates of para-benzoquinone

Phys. Chem. Chem. Phys., 2022, 24,12002-12010
DOI: 10.1039/D2CP00490A, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Mark H Stockett, James N Bull, Henning T Schmidt, Henning Zettergren
We report measurements of the statistical vibrational autodetachment and radiative cooling rates of isolated para-benzoquinone radical anions using the cryogenic electrostatic ion storage ring facility DESIREE.
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Datum: 02.05.2022


Coordination and thermophysical properties of select trivalent lanthanides in LiCl–KCl

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D1CP03056F, Paper
Jon Fuller, Jeremy Moon, Jing Zhang, Dev Chidambaram, Qi An
The coordination chemistry, thermophysical and transport properties, and vibrational density of states of three trivalent lanthanides in eutectic LiCl–KCl were evaluated using QM-MD and 2PT and compared with those of the experimental Raman spectra.
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Datum: 02.05.2022


Anion⋯anion interaction within Ch(CH3)X4− (Ch = S, Se, Te; X = Cl, Br, I) dimers stabilized by chalcogen bonds

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00271J, Paper
Rafał Wysokiński
Ch(C6H5)X4 (Ch = S, Se, Te; X = Cl, Br, I) ions can engage with one another despite their strong mutual coulombic repulsion. Noncovalently bonded stacked dimers of like-charged monomers are stabilized by the chalcogen bonds.
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Datum: 02.05.2022


Investigating the competing E2 and SN2 mechanisms for the microsolvated HO−(H2O)n=0–4 + CH3CH2X (X = Cl, Br, I) reactions

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D1CP04010C, Paper
Xiangyu Wu, Shaowen Zhang, Jing Xie
Calculations show that when reacting with C2H5X (X = Cl, Br, I), single- and double-hydration of HO nucleophiles affects the barrier of four pathways and enlarges the barrier difference between inv-SN2 and anti-E2 pathways.
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Datum: 30.04.2022


Quasi-Casimir coupling can induce thermal resonance of adsorbed liquid layers in a nanogap

Phys. Chem. Chem. Phys., 2022, 24,11758-11769
DOI: 10.1039/D2CP01094A, Paper
Wentao Chen, Gyoko Nagayama
Phonon transmission channels via adsorbed liquid layers across a nanogap.
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 29.04.2022


Setting up the HyDRA blind challenge for the microhydration of organic molecules

Phys. Chem. Chem. Phys., 2022, 24,11442-11454
DOI: 10.1039/D2CP01119K, Perspective
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Taija L. Fischer, Margarethe Bödecker, Anne Zehnacker-Rentien, Ricardo A. Mata, Martin A. Suhm
The first theory blind challenge addressing the effect of microsolvation on water vibrations is launched.
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 29.04.2022


Understanding the interaction between transition metal doping and ligand atoms of ZnS and ZnO monolayers to promote the CO2 reduction reaction

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00878E, Paper
Pornsawan Sikam, Thanadol Jitwatanasirikul, Thantip Roongcharoen, Nuttapon Yodsin, Jittima Meeprasert, Kaito Takahashi, Supawadee Namuangruk
The product selectivity of the CO2 reduction reaction occurring on transition metal-doped ZnS monolayers was theoretically studied.
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Datum: 29.04.2022


Metallic–semiconducting transition and spin polarized–unpolarized transition in a single molecule with a negative Poisson's ratio

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00816E, Paper
Xin-Yi Mou, Yan-Dong Guo, Xiao-Hong Yan, Li-Yan Lin, Mo-Qin Rao, Jun-Yang Xing, Xin-Rui Xu, Hao-Nan Wang
The Pd9B16 molecule is found to possess a negative Poisson's ratio. By contacting with electrodes, metallic–semiconducting transition and spin polarized–unpolarized transition of transport states are achieved.
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Datum: 29.04.2022


The influence of the radicaloid character of polyaromatic hydrocarbon couplers on magnetic exchange interactions

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D1CP02044G, Paper
Prabhleen Kaur, Md. Ehesan Ali
The intrinsic open-shell nature of highly conjugated hydrocarbons influences the magnetic exchange interactions (2J) mediated by them.
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Datum: 29.04.2022


Magnetic structure and internal field nuclear magnetic resonance of cobalt nanowires

Phys. Chem. Chem. Phys., 2022, 24,11898-11909
DOI: 10.1039/D1CP05164D, Paper
Pascal Scholzen, Guillaume Lang, Andrey S. Andreev, Alberto Quintana, James Malloy, Christopher J. Jensen, Kai Liu, Jean-Baptiste d’Espinose de Lacaillerie
The anisotropic response of Internal Field NMR establishes that grain boundaries control the magnetic anisotropy in cobalt nanowires.
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Datum: 29.04.2022


Planar in Brooker's mode and twisted in Reichardt's mode: defying the steric forces in biphenyl types of zwitterionic systems through metameric resonance stabilizations

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D1CP05372H, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Sanyasi Sitha
In biphenyl types zwitterionic systems, planar configurations can be obtained by defying the steric forces (responsible for twisting) present at the junction sites. Possible only when resonance forces overpower the forces of steric repulsions.
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Datum: 29.04.2022


Towards a new packing pattern of Li adsorption in two-dimensional pentagonal BCN

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00280A, Paper
Aroon Ananchuensook, Klichchupong Dabsamut, Thanasee Thanasarnsurapong, Tosapol Maluangnont, Jiraroj T-Thienprasert, Sirichok Jungthawan, Adisak Boonchun
Li atoms adsorbed on penta-BCN via different packing patterns are investigated.
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Datum: 29.04.2022


Thermodynamic study of crown ether–lithium/magnesium complexes based on benz-1,4-dioxane and its homologues

Phys. Chem. Chem. Phys., 2022, 24,11687-11695
DOI: 10.1039/D2CP01076C, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Iklima Oral, Fanny Ott, Volker Abetz
The decrease of hydrophobicity within the crown ether ring improves the selectivity of lithium to magnesium.
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Datum: 28.04.2022


A straightforward method to quantify the electron-delocalizing ability of π-conjugated molecules

Phys. Chem. Chem. Phys., 2022, 24,11486-11490
DOI: 10.1039/D2CP01497A, Communication
David Bradley, Callum P. Branley, Martin D. Peeks
The inter-fragment delocalization index (IFDI) is introduced as a simple, easy-to-use method for quantifying electronic delocalization in molecular wires and oligomers.
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Datum: 28.04.2022


Transient changes in aromaticity and their effect on excited-state proton transfer reactions

Phys. Chem. Chem. Phys., 2022, 24,11496-11500
DOI: 10.1039/D2CP00494A, Communication
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Enrique M. Arpa, Bo Durbeej
Quantum chemical modelling shows that energy barriers for excited-state proton transfer reactions involving 2-pyridone are governed by the transient onset of antiaromaticity upon interaction between the photoexcited state and a second excited state.
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Datum: 28.04.2022


Structural diversity and hydrogen storage properties in the system K–Si–H

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00298A, Paper
Hui Xie, Tianxiao Liang, Tian Cui, Xiaolei Feng, Hao Song, Da Li, Fubo Tian, Simon A. T. Redfern, Chris J. Pickard, Defang Duan
A new phase P̄m1 of K2SiH6 was uncovered at ambient pressure by means of first-principles structure searches, which is a promising hydrogen storage material with high gravimetric and volumetric hydrogen densities.
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Datum: 28.04.2022


A coarse-grained model of room-temperature ionic liquids between metal electrodes: a molecular dynamics study

Phys. Chem. Chem. Phys., 2022, 24,11573-11584
DOI: 10.1039/D2CP00166G, Paper
Benjamin Bobin Ye, Zhen-Gang Wang
Ion–ion correlations and image charge interactions in RTILs at metal interfaces result in a spontaneous surface charge separation, which is not seen with non-metal electrodes, suggesting the importance of the surface metallicity on RTIL EDLCs.
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Datum: 28.04.2022


Electrical conductivity of random metallic nanowire networks: an analytical consideration along with computer simulation

Phys. Chem. Chem. Phys., 2022, 24,11812-11819
DOI: 10.1039/D2CP00936F, Paper
Yuri Yu. Tarasevich, Irina V. Vodolazskaya, Andrei V. Eserkepov
A mean-field approach is used to predict the electrical conductivity in random metallic nanowire networks. Comparison with direct computations demonstrates that analytical predictions of the electrical conductivity is valid across a wide range of number densities of nanowires.
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Datum: 28.04.2022


Offsets between hyperconjugations, p→d donations and Pauli repulsions impact the bonding of E–O–E systems. Case study on elements of Group 14

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00869F, Paper
Ionut-Tudor Moraru, Florin Teleanu, Luminita Silaghi-Dumitrescu, Gabriela Nemes
The different structures of organic and inorganic ethers can be explained by a new bonding image based on offsets between secondary attractive interactions and vicinal Pauli repulsions, describing a wide range of E–O–E systems (E = C, Si, Ge, Sn).
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The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 27.04.2022


Effects of pore connectivity and tortuosity on the dynamics of fluids confined in sub-nanometer pores

Phys. Chem. Chem. Phys., 2022, 24,11836-11847
DOI: 10.1039/D1CP04955K, Paper
Siddharth Gautam, David R. Cole
Molecular dynamics simulations reveal the effects of connectivity and tortuosity of sub-nanometer pores on the dynamics of confined fluids.
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 27.04.2022


Photoinduced charge separation in functional carbon–silver nanohybrids

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP00668E, Paper
M. Reale, S. Chandra, G. Buscarino, A. Emanuele, M. Cannas, O. Ikkala, A. Sciortino, F. Messina
Nanohybrids obtained by self-assembly in the liquid phase of carbon dots and silver nanoparticles, displaying marked charge separation and light-driven catalytic properties.
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The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 27.04.2022


The effects of thermal treatment and irradiation on the chemical properties of natural diamonds

Phys. Chem. Chem. Phys., 2022, 24,11696-11703
DOI: 10.1039/D2CP00764A, Paper
Ira Litvak, Avner Cahana, Yaakov Anker, Sharon Ruthstein, Haim Cohen
The modification of nitrogen-contaminated diamonds into color-enhanced diamonds is usually achieved by irradiation and thermal treatment (annealing).
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 27.04.2022


Why local and non-local terms are essential for second harmonic generation simulation?

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D1CP05437F, Paper
Yann Foucaud, Jean-François Dufrêche, Bertrand Siboulet, Magali Duvail, Alban Jonchère, Olivier Diat, Rodolphe Vuilleumier
Both local and non-local effects are crucial to simulate the second harmonic generation signal using an ad-hoc method based on the hyperpolarisability: the chemical environment of the molecules and the quadrupolar contribution must be considered.
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The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 27.04.2022


Why an integrated approach between search algorithms and chemical intuition is necessary?

Phys. Chem. Chem. Phys., 2022, 24,11680-11686
DOI: 10.1039/D2CP00315E, Paper
Venkatesan S. Thimmakondu, Aland Sinjari, Diego Inostroza, Pothiappan Vairaprakash, Krishnan Thirumoorthy, Saikat Roy, Anakuthil Anoop, William Tiznado
Chemical intuition yields the second low-lying isomer after AUTOMATON found the global minimum and few other low-lying isomers.
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 27.04.2022


Efficient neutralization of core ionized species in an aqueous environment

Phys. Chem. Chem. Phys., 2022, 24,11646-11653
DOI: 10.1039/D2CP01178F, Paper
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Eetu Pelimanni, Andreas Hans, Emilia Heikura, Marko Huttula, Minna Patanen
Fragmentation dynamics of argon–water heteroclusters upon high energy electron irradiation were monitored with Auger electron–ion–ion coincidence spectroscopy, providing selectivity to the ionization site and the electronic decay process.
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 27.04.2022


Electronic structure of the ground and excited states of neutral and charged silicon hydrides, SiHx0/+/−, x = 1–4

Phys. Chem. Chem. Phys., 2022, 24,11782-11790
DOI: 10.1039/D2CP00956K, Paper
Emily E. Claveau, Yeseul Choi, Andrew J. Adamczyk, Evangelos Miliordos
The ground and several excited electronic states of silicon hydrides are investigated quantum mechanically. Our results will elucidate the role of excited stated in the formation mechanism of silicon nanoparticles under plasma conditions.
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 27.04.2022


Pressure-induced multi-step and self-organized spin states in an electro-elastic model for spin-crossover solids

Phys. Chem. Chem. Phys., 2022, Advance Article
DOI: 10.1039/D2CP01285E, Paper
Mamadou Ndiaye, Kamel Boukheddaden
Isotropic applied pressure inducing two-step transitions with labyrinth self-organized spin states in the intermediate plateau regions.
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The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 27.04.2022


β-Ga2O3: a potential high-temperature thermoelectric material

Phys. Chem. Chem. Phys., 2022, 24,12052-12062
DOI: 10.1039/D2CP01003H, Paper
Suiting Ning, Shan Huang, Ziye Zhang, Bin Zhao, Renqi Zhang, Ning Qi, Zhiquan Chen
β-Ga2O3 shows excellent thermoelectric performance, which is superior to that of most other oxides.
The content of this RSS Feed (c) The Royal Society of Chemistry

Datum: 27.04.2022


 


Category: Current Chemistry Research

Last update: 28.03.2018.






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