Subjects -> CHEMISTRY (Total: 928 journals)
    - ANALYTICAL CHEMISTRY (59 journals)
    - CHEMISTRY (661 journals)
    - CRYSTALLOGRAPHY (23 journals)
    - ELECTROCHEMISTRY (28 journals)
    - INORGANIC CHEMISTRY (45 journals)
    - ORGANIC CHEMISTRY (47 journals)
    - PHYSICAL CHEMISTRY (65 journals)

PHYSICAL CHEMISTRY (65 journals)

Showing 1 - 64 of 64 Journals sorted alphabetically
ACS Central Science     Open Access   (Followers: 9)
ACS Physical Chemistry Au     Open Access   (Followers: 8)
ACS Sensors     Hybrid Journal   (Followers: 7)
Acta Physico-Chimica Sinica     Free  
Advances in Image and Video Processing     Open Access   (Followers: 20)
Advances in Physical Chemistry     Open Access   (Followers: 13)
Annual Review of Physical Chemistry     Full-text available via subscription   (Followers: 14)
Applied Materials Today     Hybrid Journal   (Followers: 1)
Biophysical Chemistry     Hybrid Journal   (Followers: 8)
Catalysis, Structure & Reactivity     Open Access   (Followers: 2)
Chemical Physics     Hybrid Journal   (Followers: 18)
Chemical Physics Letters     Hybrid Journal   (Followers: 17)
Chemistry and Physics of Lipids     Hybrid Journal   (Followers: 2)
Chinese Journal of Chemical Physics     Hybrid Journal   (Followers: 1)
Colloids and Surfaces A: Physicochemical and Engineering Aspects     Hybrid Journal   (Followers: 6)
Current Physical Chemistry     Hybrid Journal   (Followers: 1)
Doklady Physical Chemistry     Hybrid Journal  
EPJ B - Condensed Matter and Complex Systems     Hybrid Journal   (Followers: 1)
EPJ E - Soft Matter and Biological Physics     Hybrid Journal   (Followers: 3)
Friction     Open Access   (Followers: 4)
Geochemistry, Geophysics, Geosystems     Full-text available via subscription   (Followers: 35)
Glass Physics and Chemistry     Hybrid Journal   (Followers: 1)
Handbook on the Physics and Chemistry of Rare Earths     Full-text available via subscription   (Followers: 2)
Indian Journal of Biochemistry and Biophysics (IJBB)     Open Access   (Followers: 3)
Indian Journal of Chemistry - Section A     Open Access   (Followers: 9)
International Journal of Polymeric Materials     Hybrid Journal   (Followers: 6)
International Journal of Quantum Chemistry     Hybrid Journal   (Followers: 5)
International Reviews in Physical Chemistry     Hybrid Journal   (Followers: 3)
Journal of Biophysical Chemistry     Open Access   (Followers: 3)
Journal of Chemical Physics     Hybrid Journal   (Followers: 36)
Journal of Chromatographic Science     Hybrid Journal   (Followers: 15)
Journal of Macromolecular Science, Part B: Physics     Hybrid Journal   (Followers: 2)
Journal of Physical and Chemical Reference Data     Hybrid Journal   (Followers: 4)
Journal of Physical Chemistry A     Hybrid Journal   (Followers: 28)
Journal of Physical Chemistry B     Hybrid Journal   (Followers: 48)
Journal of Physical Chemistry C     Hybrid Journal   (Followers: 36)
Journal of Physical Chemistry Letters     Hybrid Journal   (Followers: 26)
Journal of Physics and Chemistry of Solids     Hybrid Journal   (Followers: 3)
Journal of Quantum Chemistry     Open Access   (Followers: 1)
Journal of Radiation Research     Open Access   (Followers: 3)
Macromolecular Chemistry and Physics     Hybrid Journal   (Followers: 2)
Molecular Physics: An International Journal in the Field of Chemical Physics     Hybrid Journal   (Followers: 24)
Nature Communications     Open Access   (Followers: 325)
Open Journal of Physical Chemistry     Open Access  
Physical Chemistry     Open Access   (Followers: 2)
Physical Chemistry Chemical Physics     Hybrid Journal   (Followers: 29)
Physical Chemistry Research     Open Access   (Followers: 1)
Physical Review A     Full-text available via subscription   (Followers: 23)
Physical Review Accelerators and Beams     Open Access   (Followers: 3)
Physical Review B     Full-text available via subscription   (Followers: 33)
Physical Review D     Full-text available via subscription   (Followers: 11)
Physical Review E     Full-text available via subscription   (Followers: 41)
Physical Review Letters     Full-text available via subscription   (Followers: 134)
Physics and Chemistry of Glasses - European Journal of Glass Science and Technology Part B     Full-text available via subscription  
Physics and Chemistry of Liquids: An International Journal     Hybrid Journal  
Physics and Chemistry of the Earth, Parts A/B/C     Hybrid Journal   (Followers: 10)
Plasma Processes and Polymers     Hybrid Journal   (Followers: 2)
Protection of Metals and Physical Chemistry of Surfaces     Hybrid Journal   (Followers: 15)
Revista Fuentes     Open Access  
Russian Journal of Physical Chemistry A, Focus on Chemistry     Hybrid Journal  
Russian Journal of Physical Chemistry B, Focus on Physics     Hybrid Journal  
Solid State Ionics     Hybrid Journal   (Followers: 5)
The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics     Hybrid Journal   (Followers: 29)
The European Physical Journal Special Topics     Hybrid Journal   (Followers: 1)
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Journal Cover
Physical Chemistry Chemical Physics
Journal Prestige (SJR): 1.686
Citation Impact (citeScore): 4
Number of Followers: 29  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 1463-9076 - ISSN (Online) 1463-9084
Published by RSC Homepage  [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, PaperOpen Access Open Access Creative Commons Licence  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, PerspectiveOpen Access Open Access Creative Commons Licence  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, PerspectiveOpen Access Open Access Creative Commons Licence  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, PaperOpen Access Open Access Creative Commons Licence  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, PaperOpen Access Open Access Creative Commons Licence  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, PaperOpen Access Open Access Creative Commons Licence  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, CorrectionOpen Access Open Access Creative Commons Licence  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, PaperOpen Access Open Access Creative Commons Licence  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, PaperOpen Access Open Access Creative Commons Licence  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, PaperOpen Access Open Access Creative Commons Licence  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, PaperOpen Access Open Access Creative Commons Licence  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, PaperOpen Access Open Access Creative Commons Licence  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, PaperOpen Access Open Access Creative Commons Licence  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, PaperOpen Access Open Access Creative Commons Licence  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.
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  • 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.
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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.
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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, PaperOpen Access Open Access Creative Commons Licence  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.
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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, PaperOpen Access Open Access Creative Commons Licence  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, PerspectiveOpen Access Open Access Creative Commons Licence  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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      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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.
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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.
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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, CommunicationOpen Access Open Access Creative Commons Licence  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.
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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, PaperOpen Access Open Access Creative Commons Licence  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.
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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.
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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.
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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, PaperOpen Access Open Access Creative Commons Licence  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
       
  • 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.
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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 content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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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      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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, PaperOpen Access Open Access Creative Commons Licence  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, CommunicationOpen Access Open Access Creative Commons Licence  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...
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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...
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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, PaperOpen Access Open Access Creative Commons Licence  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...
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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, PaperOpen Access Open Access Creative Commons Licence  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...
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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...
      The content of this RSS Feed (c) The Royal Society of Chemistry
       
  • 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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