JournalTOCs

Physical Chemistry Chemical Physics
Journal Prestige (SJR): 1.686

Citation Impact (citeScore): 4
Number of Followers: 29

Hybrid journal (It can contain Open Access articles)
ISSN (Print) 1463-9076 - ISSN (Online) 1463-9084
Published by RSC

[50 journals]

Impact of Backbone Linkage Positions on the Molecular Aggregation Behavior
of Polymer Photovoltaic Materials
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01060G, PaperJinyue 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-,...
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Compression-Induced Crimping of Boron Nanotubes from Borophenes: A DFT
Study
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01824A, PaperXueqin 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...
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B96: A Complete Core-Shell Structure with High Symmetry
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01865A, CommunicationLinwei 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...
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Does [Tf2N]- Slither' Equivalence of Cation and Anion Self-diffusion
Activation Volumes in 1-Ethyl-3-methylimidazolium
Bis(trifluoromethylsulfonyl)amide.
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01130A, PaperKenneth 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...
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Inflection point kinetics: plasmonic transition of silver and copper doped
glasses
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01366E, PaperMariana 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...
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Effect of Au/HfS3 interfacial interactions on properties of HfS3-based
devices
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01254E, PaperArchit 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...
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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
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00565D, CommentFabio 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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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
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D1CP05216K, CommentA. 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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Recipes for superior ionic conductivities in thin-film ceria-based
electrolytes
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP01335E, Paper Open Access 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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Sizable magnetic entropy change in bismuth-substituted
La0.75Bi0.1Na0.15MnO3 manganite
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00559J, PaperLozil 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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Phthalo−carbonitride Nanosheet as Excellent N2 Reduction Reaction
Electrocatalyst: A First−principles Study
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00062H, PaperWei 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...
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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
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP01585D, Perspective Open Access 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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Designing 3d metal oxides: selecting optimal density functionals for
strongly correlated materials
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP01303G, Tutorial ReviewIna 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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An orbital principle to design P2-NaxMO2 cathode materials for sodium-ion
batteries
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00304J, PaperLu 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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Prediction of SiS2 and SiSe2 as promising anode materials for sodium-ion
batteries
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP01184K, PaperXianpeng 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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A computational study on the adsorption of arsenic pollutants on
graphene-based single-atom iron adsorbents
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D1CP02170B, PaperKai 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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Molecular interactions of ionic liquids with SiO2 surfaces determined from
colloid probe atomic force microscopy
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00483F, CommunicationYudi 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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Quantitative molecular simulations
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP01211A, Perspective Open Access 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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CsPbBr3 microarrays with tunable periodicity, optoelectronic and field
emission properties using self-assembled polystyrene template and
co-evaporation method
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00955B, PaperChunWei 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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Towards a new packing pattern of Li adsorption in two-dimensional
pentagonal BCN
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00280A, PaperAroon 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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Offsets between hyperconjugations, p→d donations and Pauli repulsions
impact the bonding of E–O–E systems. Case study on elements of Group
14
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00869F, PaperIonut-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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Plasma-promoted reactions of the heterobimetallic anions CuNb− with
dinitrogen and subsequent reactions with carbon dioxide: formation of
C−N bonds
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01817A, PaperLan-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...
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Machine-learning-assisted molecular design of phenylnaphthylamine-type
antioxidants
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00083K, PaperShanda 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...
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Toward size-dependent thermodynamics of nanoparticles from quantum
chemical calculations of small atomic clusters: a case study of (B2O3)n
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP01672A, PaperBoris 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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Thermal expansion of free volume in “classic” and regulated
dimethacrylates: photocured directly and via mask to study pillar
formation
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00882C, PaperGiovanni 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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A Deeper Analysis of the Role of Synchronicity on the Bell-Evans-Polanyi
Plot in Multibond Chemical Reactions: A Path-Dependent Reaction Force
Constant
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01460B, PaperCésar 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...
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Supraballs as spherical solid 3D superlattices of hydrophobic nanocrystals
dispersed in water: Nanoarchitectonics and Properties
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00566B, PerspectiveMarie 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...
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Influence of the extent of hydrophobicity on water organization and
dynamics on 2D graphene oxide surfaces
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D1CP03962H, PaperM. 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...
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Improving the Accuracy of the Variational Quantum Eigensolver for
Molecular Systems by the Explicitly-Correlated Perturbative
[2]R12-Correction
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00247G, PaperPhilipp 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...
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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
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D1CP04842B, PaperNilimesh 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:...
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Selective NMR detection of individual reaction components hyperpolarised
by reversible exchange with para-hydrogen
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01657E, PaperPhilip 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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Chaotropic Effect of Ions on the Self-Aggregating Propensity of
Whitlock’s Molecular Tweezer
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00033D, PaperMadhusmita 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,...
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Theoretical Insight into Anion Vacancies Healing Process during the Oxygen
Evolution Reaction on TaON and Ta3N5
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01615J, PaperTaifeng 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...
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Infrared spectroscopy of Be(CO2)4+ in the gas phase: electron transfer and
C–C coupling of CO2
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP01788A, PaperYang 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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Successive protonation of Lindqvist hexaniobate, [Nb6O19]8−: electronic
properties and structural distortions
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00607C, PaperFernando 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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Coordination and thermophysical properties of select trivalent lanthanides
in LiCl–KCl
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D1CP03056F, PaperJon 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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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
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D1CP05372H, Paper Open Access 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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The influence of the radicaloid character of polyaromatic hydrocarbon
couplers on magnetic exchange interactions
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D1CP02044G, PaperPrabhleen 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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Theoretical investigation of the cooperative effect of solvent: a case
study
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D1CP05388D, PaperCaio 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...
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Electrochemical evaluation of the de-/re-activation of oxygen evolving Ir
oxide
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00828A, Paper Open Access 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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Small Practical Cluster Models for Perovskites Based on the Similarity
Criterion of Central Location Environment and Their Applications
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00562J, PaperYan 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...
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Catalyst-free CO2 Hydrogenation with BH3NH3 in Water: DFT Mechanistic
Insights
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00590E, CommunicationZheng-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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Advances in the {\sc ocean-3} spectroscopy package
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01030E, PerspectiveJohn 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...
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Determining nanorod dimensions in dispersion with size anisotropy
nanoparticle tracking analysis
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00432A, Paper Open Access 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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Nanoparticles regulate topological defects during molecularly controlled
elastomer formation
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01381A, PaperKishore 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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On the Propensity of Formation of Cyclobutane Dimers in Face-to-Face and
Face-to-Back Uracil Stacks in Solution
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00495J, PaperBranislav 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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Exploring the excited-state charge transfer fluorescence profile of
7-hydroxycoumarin and 2-methylimidazole – a combined X-ray diffraction
and theoretical approach
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP01235A, PaperBryson 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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Correction: Character angle effects on dissociated dislocation core energy
in aluminum
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP90080G, Correction Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.X. W. Zhou, M. E. Foster
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Evaluating the Behaviour of Deep Eutectic Solvent Electrolytes on 2D Ca2C
MXene Anode for the Li-Ion Batteries
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01155G, PaperTahereh 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...
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Similarity between the redox potentials of 3d transition-metal ions in
polyanionic insertion materials and aqueous solutions
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00383J, PaperKingo 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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The impact of the cation alkyl chain length on the wettability of
alkylimidazolium-based ionic liquids at the nanoscale
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01868C, PaperJosé 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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Simulating core electron binding energies of halogenated species adsorbed
on ice surfaces and in solution with relativistic quantum embedding
calculations
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D1CP05836C, Paper Open Access 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...
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A rationale for non-linear responses to strong electric fields in
molecular dynamics simulations
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11654-11661
  
  DOI : 10.1039/D1CP04466D, Paper Open Access 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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Dual doping with cations and anions for enhancing the structural stability
of the sodium-ion layered cathode
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D1CP05327B, PaperKyoungmin Min
  Structural stability improvement by cation and anion dual doping.
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Quantifiable models for surface protonic conductivity in porous oxides –
case of monoclinic ZrO2
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11856-11871
  
  DOI : 10.1039/D1CP05668A, Paper Open Access 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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Temperature-dependent kinetics of the atmospheric reaction between CH2OO
and acetone
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP01118B, PaperPeng-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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Optical absorption and shape transition in neutral SnN clusters with N ≤
40: a photodissociation spectroscopy and electric beam deflection study
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11616-11635
  
  DOI : 10.1039/D2CP01171A, Paper Open Access 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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Photoinduced reaction mechanisms in prototypical and bathy phytochromes
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11967-11978
  
  DOI : 10.1039/D2CP00020B, Paper Open Access 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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Stabilization of phenanthrene anions in helium nanodroplets
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11662-11667
  
  DOI : 10.1039/D2CP00991A, Paper Open Access 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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Multi-channel photodissociation dynamics of 14N2 in its b′
1Σ+u(ν = 20) state
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11544-11551
  
  DOI : 10.1039/D2CP01148D, PaperPan 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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Probing the mechanisms of enhanced crystallisation of APS in the presence
of ultrasound
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11552-11561
  
  DOI : 10.1039/D1CP05701D, Paper Open Access 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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VCD spectroscopy reveals conformational changes of chiral crown ethers
upon complexation of potassium and ammonium cations
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11721-11728
  
  DOI : 10.1039/D2CP01309F, PaperLuisa 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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Absorption behavior of doxorubicin hydrochloride in visible region in
different environments: a combined experimental and computational study
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,12027-12035
  
  DOI : 10.1039/D1CP05182B, PaperCheng 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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Mechanical relaxation of functionalized carbosilane dendrimer melts
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00805J, PaperNadezhda 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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Enhancement of thermal stability of proteinase K by biocompatible
cholinium-based ionic liquids
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D1CP04782E, PaperRui 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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Role of post-CCSD(T) corrections in predicting the energetics and kinetics
of the OH˙ + O3 reaction
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D1CP05228D, PaperPhilips 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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Adsorption of amphiphilic grafted polymers as polymer corrosion
inhibitors: insights from mesoscopic simulations
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11992-12001
  
  DOI : 10.1039/D2CP00504B, PaperJavier 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.
  The content of this RSS Feed (c) The Royal Society of Chemistry
On the role of dynamic electron correlation in non-orthogonal
configuration interaction with fragments
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11931-11944
  
  DOI : 10.1039/D2CP00772J, PaperA. 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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QM/MM investigation of the catalytic mechanism of processive endoglucanase
Cel9G from Clostridium cellulovorans
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11919-11930
  
  DOI : 10.1039/D2CP00593J, PaperPenghui 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 1S5/4H5 → 4E/4H5 → 4C1.
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Providing theoretical insight into the role of symmetry in the
photoisomerization mechanism of a non-symmetric dithienylethene
photoswitch
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11592-11602
  
  DOI : 10.1039/D2CP00550F, Paper Open Access 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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Statistical vibrational autodetachment and radiative cooling rates of
para-benzoquinone
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,12002-12010
  
  DOI : 10.1039/D2CP00490A, Paper Open Access 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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Anion⋯anion interaction within Ch(CH3)X4− (Ch = S, Se, Te; X = Cl, Br,
I) dimers stabilized by chalcogen bonds
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00271J, PaperRafał 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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Investigating the competing E2 and SN2 mechanisms for the microsolvated
HO−(H2O)n=0–4 + CH3CH2X (X = Cl, Br, I) reactions
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D1CP04010C, PaperXiangyu 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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Magnetic structure and internal field nuclear magnetic resonance of cobalt
nanowires
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11898-11909
  
  DOI : 10.1039/D1CP05164D, PaperPascal 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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Quasi-Casimir coupling can induce thermal resonance of adsorbed liquid
layers in a nanogap
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11758-11769
  
  DOI : 10.1039/D2CP01094A, PaperWentao Chen, Gyoko Nagayama
  Phonon transmission channels via adsorbed liquid layers across a nanogap.
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Setting up the HyDRA blind challenge for the microhydration of organic
molecules
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11442-11454
  
  DOI : 10.1039/D2CP01119K, Perspective Open Access 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.
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Understanding the interaction between transition metal doping and ligand
atoms of ZnS and ZnO monolayers to promote the CO2 reduction reaction
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00878E, PaperPornsawan 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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Metallic–semiconducting transition and spin polarized–unpolarized
transition in a single molecule with a negative Poisson's ratio
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00816E, PaperXin-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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A coarse-grained model of room-temperature ionic liquids between metal
electrodes: a molecular dynamics study
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11573-11584
  
  DOI : 10.1039/D2CP00166G, PaperBenjamin 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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Electrical conductivity of random metallic nanowire networks: an
analytical consideration along with computer simulation
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11812-11819
  
  DOI : 10.1039/D2CP00936F, PaperYuri 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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Structural diversity and hydrogen storage properties in the system
K–Si–H
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00298A, PaperHui 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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Transient changes in aromaticity and their effect on excited-state proton
transfer reactions
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11496-11500
  
  DOI : 10.1039/D2CP00494A, Communication Open Access 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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Thermodynamic study of crown ether–lithium/magnesium complexes based on
benz-1,4-dioxane and its homologues
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11687-11695
  
  DOI : 10.1039/D2CP01076C, Paper Open Access 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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A straightforward method to quantify the electron-delocalizing ability of
π-conjugated molecules
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11486-11490
  
  DOI : 10.1039/D2CP01497A, CommunicationDavid 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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Why an integrated approach between search algorithms and chemical
intuition is necessary'
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11680-11686
  
  DOI : 10.1039/D2CP00315E, PaperVenkatesan 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.
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Efficient neutralization of core ionized species in an aqueous environment
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11646-11653
  
  DOI : 10.1039/D2CP01178F, Paper Open Access 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.
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Electronic structure of the ground and excited states of neutral and
charged silicon hydrides, SiHx0/+/−, x = 1–4
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11782-11790
  
  DOI : 10.1039/D2CP00956K, PaperEmily 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
Pressure-induced multi-step and self-organized spin states in an
electro-elastic model for spin-crossover solids
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP01285E, PaperMamadou 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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β-Ga2O3: a potential high-temperature thermoelectric material
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,12052-12062
  
  DOI : 10.1039/D2CP01003H, PaperSuiting 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.
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Why local and non-local terms are essential for second harmonic generation
simulation'
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D1CP05437F, PaperYann 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 effects of thermal treatment and irradiation on the chemical
properties of natural diamonds
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11696-11703
  
  DOI : 10.1039/D2CP00764A, PaperIra 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
Photoinduced charge separation in functional carbon–silver
nanohybrids
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  Abstract: Phys. Chem. Chem. Phys., 2022, Advance Article
  
  DOI : 10.1039/D2CP00668E, PaperM. 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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Effects of pore connectivity and tortuosity on the dynamics of fluids
confined in sub-nanometer pores
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  Abstract: Phys. Chem. Chem. Phys., 2022, 24,11836-11847
  
  DOI : 10.1039/D1CP04955K, PaperSiddharth 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
Delving into guest-free and He-filled sI and sII clathrate hydrates: a
first-principles computational study
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00701K, Paper Open Access This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Raquel Yanes-Rodríguez, Adriana Cabrera-Ramírez, Rita Prosmiti
  The dynamics of the formation of a specific clathrate hydrate as well as its thermodynamic transitions depend on the interactions between the trapped molecules and the host water lattice. The...
  The content of this RSS Feed (c) The Royal Society of Chemistry
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 groups
R
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01565J, Communication Open Access This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Ibon Alkorta, Anthony C 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...
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Influence of picolinate ancillary ligands on unique photophysical
properties of Ir(ppz)2(LX)
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01071B, PaperDaehoon Kim, Mina Ahn, Kyung-Ryang Wee, Dae Won Cho
  Homoleptic fac-Ir(ppz)3 (ppz = phenylpyrazole) and a series of heteroleptic Ir(ppz)2(LX) complexes consisting of picolinic acid (pic), 3-hydroxypicolinic acid (picOH), and isoquinolinecarboxylic acid (iq) as ancillary ligands (LX) were synthesised...
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A theoretical study on spontaneous dipole orientation in ice structures
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00360K, Paper Open Access 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
  Spontaneous dipole orientation is studied for a set of simulated porous ASW ice films on a substrate held at temperatures ranging from 10 K to 140 K. It is found...
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Taming non-radiative recombination in Si nanocrystals interlinked in a
porous network
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP00325B, Paper Open Access 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-Cia, Andrey Kaplan
  A range of the distinctive physical properties, comprising high surface-to-volume ratio, mechanical and chemical stability, controlled quantum confinement and the room-temperature photoluminescence, combined with mass production capabilities offer porous silicon...
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Neighborhoods and Functionality in Metals
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D1CP04787F, PaperMalavikha Rajivmoorthy, Tim Wilson, Mark E Eberhart
  The fundamental construct of organic chemistry involves understanding molecular behavior through functional groups. Much of computational chemistry focuses on this very principle, but metallic materials are rarely analyzed using these...
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Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids
Sharing the Same Cation: Non-ideal Mixing with Large Negative Mixing
Enthalpies
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  Abstract: Phys. Chem. Chem. Phys., 2022, Accepted Manuscript
  
  DOI : 10.1039/D2CP01209J, PaperBenjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek
  We report a joint experimental and theoretical study characterising the hydrogen bond (HB) redistribution in mixtures of two different protic ionic liquids (PILs) sharing the same cation: triethylammonium-methanesulfonate ([TEA][OMs]) and...
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