DOI: 10.1021/acs.jproteome.0c00229

DOI: 10.1021/acs.jproteome.9b00693

DOI: 10.1021/acs.jproteome.0c00137

DOI: 10.1021/acs.jproteome.0c00066

DOI: 10.1021/acs.jproteome.0c00223

Phys. Chem. Chem. Phys., 2020, 22,9637-9646
DOI: 10.1039/D0CP01060J, Paper

Katharina A. E. Meyer, Julia A. Davies, Andrew M. Ellis
A metastable dimer of formic acid has been prepared inside superfluid helium nanodroplets and examined using IR spectroscopy and quantum chemical calculations.
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Phys. Chem. Chem. Phys., 2020, 22,9308-9315
DOI: 10.1039/D0CP00335B, Paper

Open Access

  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Jeremias Sibold, Vera E. Tewaag, Thomas Vagedes, Ingo Mey, Claudia Steinem
A porous scaffold providing different adhesion energies alters the behaviour of coexisting phases in lipid membranes considerably.
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Phys. Chem. Chem. Phys., 2020, 22,9262-9271
DOI: 10.1039/D0CP00395F, Paper

Sofie S. T. Vandenbroucke, Elisabeth Levrau, Matthias M. Minjauw, Michiel Van Daele, Eduardo Solano, Rita Vos, Jolien Dendooven, Christophe Detavernier
By the powerful combination of in situ FTIR and in vacuo XPS, the surface species during ALD of TDMAT with different reactants could be identified.
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Phys. Chem. Chem. Phys., 2020, 22,9424-9437
DOI: 10.1039/C9CP06895C, Paper

Gabor Samjeské, Takuma Kaneko, Takao Gunji, Kotaro Higashi, Tomoya Uruga, Mizuki Tada, Yasuhiro Iwasawa
Feed gas exchange (startup/shutdown) effects on Pt/C electrocatalysis and surface Pt-oxide behavior in PEFC were investigated by in situ real-time XAFS, synchronized with CV, and high-resolution STEM for the first time.
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Phys. Chem. Chem. Phys., 2020, 22,9815-9823
DOI: 10.1039/D0CP00195C, Paper

Martha M. Welander, Daniel B. Drasbæk, Marie L. Traulsen, Bhaskar R. Sudireddy, Peter Holtappels, Robert A. Walker
In operando studies of carbon formation on novel niobium doped SrTiO₃ based SOFC anodes.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00799D, Paper

Xiang-Meng Jia, Hu-Jun Qian, Zhong-Yuan Lu
We study the interfacial structure and dynamics of a polymer nanocomposite (PNC) composed of octaaminophenyl polyhedral oligomeric silsesquioxane (OAPS) and poly(2-vinylpyridine) (P2VP) by performing full atomistic molecular dynamics simulations.
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Phys. Chem. Chem. Phys., 2020, 22,9600-9606
DOI: 10.1039/D0CP01042A, Paper

Hong Liu, Jian Liu, Bo Yang
Electroreduction of CO₂ to CO was investigated using DFT and microkinetic modeling on strained Pd surfaces with adsorbate–adsorbate interactions included.
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Phys. Chem. Chem. Phys., 2020, 22,9290-9300
DOI: 10.1039/C9CP06938K, Paper

Benjamin A. Link, Ammon J. Sindt, Linda S. Shimizu, Thanh D. Do
Ion-mobility spectrometry mass spectrometry successfully captures selective host–guest chemistry of m-xylene macrocycles; notably, a tetrahedral, dimeric Zn complex.
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Phys. Chem. Chem. Phys., 2020, 22,9775-9788
DOI: 10.1039/D0CP00801J, Paper

Open Access

  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Steffen Bornemann, Marius Herzog, Lena Roling, Tiffany O. Paulisch, Dörte Brandis, Simon Kriegler, Hans-Joachim Galla, Frank Glorius, Roland Winter
Depending on the chain length and headgroup structure, alkylated imidazolium salts affect the fluidity, lateral organization and morphology of lipid vesicles to various extents.
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Phys. Chem. Chem. Phys., 2020, 22,9180-9194
DOI: 10.1039/D0CP00931H, Perspective

Jutta Toscano, H. J. Lewandowski, Brianna R. Heazlewood
State-to-state chemical reaction dynamics, with complete control over the reaction parameters, offers unparalleled insight into fundamental reactivity.
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Phys. Chem. Chem. Phys., 2020, 22,9664-9676
DOI: 10.1039/D0CP01235A, Paper

Xiao Li, Jesús Valdiviezo, Susannah D. Banziger, Peng Zhang, Tong Ren, David N. Beratan, Igor V. Rubtsov
Electron transfer (ET) in donor–bridge–acceptor (DBA) compounds featuring alkyne bridges depends strongly on the torsion angle between the donor and acceptor.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/C9CP07040K, Paper

Fayaz Ahmed Butt, Parvaiz Ahmad Bhat, Sajad Ahmad Bhat, Nusrat Rashid, Mudasir Ahmad Rather, Sarwar Ahmad Pandit, Pravin P. Ingole, Ghulam Mohammad Rather, Mohsin Ahmad Bhat
Incorporating nonionic Brij56 into cationic DDMIMCl (SAIL) micelles significantly enhances catalytic performance of SAIL toward reductive degradation of rhodamine B, a potential carcinogenic dye extensively used in multiple industrial applications.
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Phys. Chem. Chem. Phys., 2020, 22,9723-9733
DOI: 10.1039/D0CP00206B, Paper

Tridip Das, Jason D. Nicholas, Yue Qi
The oxygen conductivity map for LSF illustrates the impact of aliovalent doping, crystal structure, and oxygen vacancy interactions on conductivity.
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Phys. Chem. Chem. Phys., 2020, 22,9388-9404
DOI: 10.1039/D0CP00807A, Paper

Mojtaba Alipour, Tahereh Izadkhast
Through a comprehensive survey, reliable double-hybrid models have been validated and proposed for spin-state energetics in transition metal complexes.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00682C, Paper

Priya Srivastava, Monojit Bag
Tuneable ambipolar charge transport through a perovskite/electrolyte interface is demonstrated for the first time through EIS and field induced UV-Vis spectroscopy measurements.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01493A, Paper

Chenchen Li, Dongmei Lu, Chao Wu
Competing with the Lewis acid-base reactions, proton transfer related interactions dominate the multi-molar CO₂ capture in three typical multiple-site ILs. For ammonium-based ILs, the proton transfer process is feasible only with the help of CO₂ molecule.
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Phys. Chem. Chem. Phys., 2020, 22,9415-9423
DOI: 10.1039/D0CP01016B, Paper

Jing Pan, Wannian Zhang, Xiaoyong Xu, Jingguo Hu
Surface functionalization with polar ligands to tune band edges of two-dimensional 1T'-ReS₂ and enhance its photocatalytic activity for hydrogen production.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01321H, Paper

Luis Miguel Azofra, José Elguero, Ibon Alkorta
Dianion dimers trapped inside cyanostar macrocycles are supported by interanionic H-bonds, π–π stacking between confronted cyanostars, and an intricate network of multiple C(sp²)H⋯O H-bonds between the cyanostar and the anionic moieties.
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Phys. Chem. Chem. Phys., 2020, 22,9767-9774
DOI: 10.1039/D0CP01418D, Paper

Aifang Gao, Guoliang Li, Bin Peng, Jared D. Weidman, Yaoming Xie, Henry F. Schaefer
All important stationary points on the potential energy surface (PES) for the reaction OH + (H₂O)₃ → (H₂O)₂OH + H₂O have been fully optimized using the “gold standard” CCSD(T) method with the large Dunning correlation-consistent cc-pVQZ basis sets.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01084G, Paper

Kenta Mizuse, Naoya Sakamoto, Romu Fujimoto, Yasuhiro Ohshima
High-resolution molecular movies of direction-controlled rotational wave packets are reported, providing insights into the creation process and detailed dynamics of wave packets.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00332H, Paper

Fengdu Yu, Ziyu Hu
As a prototype for the catalytic oxidation of organic contaminants, photocatalytic methanol dissociation on rutile TiO₂(110) has drawn much attention, but its reaction mechanism remains elusive.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/C9CP06761B, Communication

Akira Yamamoto, Kazuya Arashiba, Shimpei Naniwa, Kazuo Kato, Hiromasa Tanaka, Kazunari Yoshizawa, Yoshiaki Nishibayashi, Hisao Yoshida
Dispersive XAFS (DXAFS) was used for the structural characterization of a hardly-isolatable molybdenum–dinitrogen complex bearing a PNP-type pincer ligand.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01269F, Paper

Open Access

  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Takakazu Seki, Chun-Chieh Yu, Xiaoqing Yu, Tatsuhiko Ohto, Shumei Sun, Konrad Meister, Ellen H. G. Backus, Mischa Bonn, Yuki Nagata
The water bending mode vibrational spectroscopy provides a new avenue for unveiling the hydrogen bonding structure of interfacial water at complex aqueous interfaces such as solid–water and bio–water interfaces.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/C9CP06836H, Paper

V. Esteso, S. Carretero-Palacios, L. G. MacDowell, Johannes Fiedler, D. F. Parsons, F. Spallek, H. Míguez, C. Persson, Stefan Yoshi Buhmann, I. Brevik, M. Boström
Considering ice-premelting on a quartz rock surface (i.e. silica) we calculate the Lifshitz excess pressures in a four layer system with rock–ice–water–air.
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Phys. Chem. Chem. Phys., 2020, 22,9713-9722
DOI: 10.1039/D0CP00404A, Paper

Open Access

  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Natalia A. Feoktistova, Nadezhda G. Balabushevich, Andre G. Skirtach, Dmitry Volodkin, Anna S. Vikulina
Loading of therapeutic proteins into mesoporous vaterite crystals is driven by inter-protein interactions in bulk solution and inside the crystals.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01450H, Paper

Jun Cao, Dong-chu Chen
Both molecules share energetically accessible crossing pathways, but have differences in atomic details during excited state relaxation.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00850H, Paper

Ying Li, Man Yu, Kai Cai, Meiyan Wang, Jing Lv, Russell F. Howe, Shouying Huang, Xinbin Ma
Template-induced Al distribution offers a strategy to improve the efficiency of DME carbonylation on H-MOR zeolite, which is a key step of ethanol production from syngas.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01068E, Paper

Paweł Tecmer, Frank Schindler, Aleksandra Leszczyk, Katharina Boguslawski
We present a quantum-chemical study of mixed CCI clusters, their structures, energetic stability, and nuclear quadrupole interactions.
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00760A, Paper

Ben Wang, Min Gao, Kohei Uosaki, Tetsuya Taketsugu
A periodic implemented scheme of natural bond orbital (NBO) theory and normal mode analysis have been employed to investigate a chemical bond strength tendency for aryl isocyanide molecules with different...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00433B, Paper

Manisha Chauhan, Pardeep K Jha, Ajay Shankar Bangwal, Priyanka Arora Jha, Prabhakar Singh
Rare earth nickelates Perovskites have very wide applicability, including magnetic insulators as well as conducting materials for various components of solid oxide fuel cells (SOFCs) due to occurrence of an...
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00952K, Paper

A. V. Longo, A. Sciortino, M. Cannas, F. Messina
In situ optical analysis of photobleaching unveils the real nature and evolution of emitters in a carbon-dot system.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01502D, Paper

Huilin Pan, Kopin Liu
Reactivity dependency on the collisional geometry in a reaction with a spherical-top reactant.
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01317J, Paper

Jinyang Zhang, Chao Su, Fergus Rogers, N Darwish, Michelle Coote, Simone Ciampi
Here, we investigate the development and relaxation of static charges on the surface of plastic materials that are first brought in contact, and then macroscopically separated. Experimentalists dealing with the...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01607A, Paper

Open Access

  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Andrey Kistanov, Elena Korznikova, Marko Huttula, Wei Cao
The recently fabricated two-dimensional phosphorus carbide (PC) has been proposed for application in different nanodevices such as nanoantennas and field-effect transistors. However, the effect of ambient molecules on the properties...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01242D, Paper

Shengjie Xia, Tiantian Dai, Yue Meng, Xiaobo Zhou, Guoxiang Pan, Xueqiang Zhang, Zheming Ni
The realization of high efficiency water gas shift reaction (WGSR) at low temperature has always been a research hotspot and difficulty. Based on NiCr layered double hydroxides (NiCr–LDHs), a kind...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00454E, Paper

Jesus Raya, Alberto Bianco, Jerome Hirschinger
Hartmann-Hahn cross-polarization (HHCP) is the most widely used solid-state NMR technique to enhance the magnetization of dilute spins from abundant spins. Furthermore, as the kinetics of CP depends on dipolar...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01956A, Paper

Open Access

  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Philip Groves, Jin Huang, Andreas Heise, Jennifer Marsh, Victor Chechik
A PEG-Tyr block copolymer forms a kinetically stable colloidal solution in water at room temperature which undergoes an irreversible conversion to a gel phase upon heating. A micellar solution and...
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01352H, Paper

Bairav S. Vishnugopi, Feng Hao, Ankit Verma, Partha P. Mukherjee
Transformation of the electrodeposition morphology, facilitated by the surface self-diffusion across a step
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01942A, Communication

Yan Li, Yongfang Li, Dunyou Wang
The dynamics of the bimolecular nucleophilic substitution (S_N2) reactions at nitrogen are less understood than their corresponding reactions at carbon. In this paper, we report an ab initio molecular dynamics...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01835J, Paper

Quynh L. Nguyen, William K Peters, Ryan C. Fortenberry
Recent observations of chloromethane in interstellar environments suggest that other organohalogens, which are known to be critically important in Earth's atmosphere, may also be of significance beyond our own terrestrial...
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DOI: 10.1021/acs.joc.0c00688

DOI: 10.1021/acs.joc.0c00542

DOI: 10.1021/acs.joc.0c00487

DOI: 10.1021/acs.joc.0c00074

DOI: 10.1021/acs.joc.0c00323