当前期刊:
Physical Chemistry Chemical Physics
Go to
current issue
加入关注
本刊介绍/投稿指南
催更
样式: 排序: IF: - GO 导出 标记为已读
样式: 排序: IF: - GO 导出 标记为已读
-
Carrier mobility and optical properties of a type-II GaSe/ZnS heterostructure as a photocatalyst: a first-principles study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Yongqiang Ma, Aida Bao, Xin Guo, Jie Wang
-
Molecular phosphorescence enhancement by the plasmon field of metal nanoparticles Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Niyazbek Kh. Ibrayev, Rashid R. Valiev, Evgeniya V. Seliverstova, Evgeniya P. Menshova, Rinat T. Nasibullin, Dage Sundholm
-
Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies? Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Amir Karton
-
Reaction rate constant: a theoretical description from local temperature Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-10 Saba Valatoon, Mojtaba Alipour
-
High-temperature spectra of the PNO molecule based on robust first-principles methods Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Guangan Chen, Zhi Qin, Linhua Liu
-
Hot carrier creation in a nanoparticle dimer-molecule composite Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Junais Habeeb Mokkath
-
Enhancement of magnetism by tailoring synthesis conditions in electron-doped superconducting nanoparticles Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Muhammad Fadhil Falhan, Suci Winarsih, Rosaldi Pratama, Muhammad Abdan Syakuur, Utami Widyaiswari, Anita Eka Putri, Risdiana
-
s valence electrons in cations of metal oxides serving as descriptors for electron and hole polarons Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Junyan Tao, Taifeng Liu
-
Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Zaifu Jiang, Peixin Fu, Meicheng Chen, Chen Chen, Bole Chen, Wei Dai, Kewei Ding, Cheng Lu
-
Theoretical study of transition metal-doped β12 borophene as a new single-atom catalyst for carbon dioxide electroreduction Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Hongjie Huang, Mingyao Chen, Rongxin Zhang, Yuxuan Ding, Hong Huang, Zhangfeng Shen, Lingchang Jiang, Zhigang Ge, Hongtao Jiang, Minhong Xu, Yangang Wang, Yongyong Cao
-
Mixture of hydrogen and methane under planetary interior conditions Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Argha Jyoti Roy, Armin Bergermann, Mandy Bethkenhagen, Ronald Redmer
-
Anti-plasticizing effect of water on prilocaine and lidocaine – the role of the hydrogen bonding pattern Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Xiaoyue Xu, Holger Grohganz, Thomas Rades
-
Theoretical insights into dopamine photochemistry adsorbed on graphene-type nanostructures Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Alex-Adrian Farcaş, Attila Bende
-
Resilience of Hund's rule in the chemical space of small organic molecules Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Atreyee Majumdar, Raghunathan Ramakrishnan
-
On the nature of sub-THz continuum absorption in CO2 gas, its mixture with Ar, and in pure water vapor Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-06 T. A. Galanina, A. O. Koroleva, I. S. Amerkhanov, E. A. Serov, M. A. Koshelev, M. Yu. Tretyakov, D. N. Chistikov, A. A. Finenko, A. A. Vigasin
-
New insight into the role of the self-assembly of heteroatom compounds in heavy oil viscosity enhancement Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-05 Jichao Fang, Bingyu Ji, Xueyu Wang, Shideng Yuan, Haiying Yu
-
Time-resolved keto–enol tautomerization of the medicinal pigment curcumin Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-04 Mandy H. M. Leung, Matthew A. Addicoat, Stephen F. Lincoln, Gregory F. Metha, Tak W. Kee
-
Footprints of atomic-scale features in plasmonic nanoparticles as revealed by electron energy loss spectroscopy Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Mattin Urbieta, Marc Barbry, Peter Koval, Alberto Rivacoba, Daniel Sánchez-Portal, Javier Aizpurua, Nerea Zabala
-
Fabrication of polycrystalline phosphorus-doped diamond electrodes from red phosphorus Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Tomokiyo Moriguchi, Mai Tomisaki, Susumu Sato, Jin Nakamura, Hideaki Yamada, Yasuaki Einaga
-
Mechanistic understanding of the thermal-assisted photocatalytic oxidation of methanol-to-formaldehyde with water vapor over Pt/SrTiO3 Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Michel Deitermann, Takuma Sato, Yannik Haver, Alexander Schnegg, Martin Muhler, Bastian Timo Mei
-
Exploring the structure and hydrogen storage capacity of CeHn0/+ clusters Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 H. H. Zhao, S. J. Huang, X. S. Li, W. W. Yu, Y. W. Fu, Y. Liu, H. Y. Wang
-
A regulation strategy of self-assembly molecules for achieving efficient inverted perovskite solar cells Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-02 Pu-An Lin, Bo Yang, Changqing Lin, Zhenghui Fan, Yu Chen, Wenfeng Zhang, Bing Cai, Jie Sun, Xiaojia Zheng, Wen-Hua Zhang
-
Incorporating solvent effects in DFT: insights from cation exchange in faujasites Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-02 An T. Ta, Ayoub Daouli, R. Seaton Ullberg, Eric Fonseca, Vanessa Proust, Agnès Grandjean, Richard G. Hennig, Hans-Conrad zur Loye, Michael Badawi, Simon R. Phillpot
-
Extension of nature's NIR-I chromophore into the NIR-II region Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-01 Kittipan Siwawannapong, James R. Diers, Nikki Cecil M. Magdaong, Phattananawee Nalaoh, Christine Kirmaier, Jonathan S. Lindsey, Dewey Holten, David F. Bocian
-
Ultrafast hydrogen production in boron/oxygen-codoped graphitic carbon nitride revealed by nonadiabatic dynamics simulations Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-01 Huijuan Yang, Rongliang Wu, Wei Li, Jin Wen
-
Lattice thermal conductivity and mechanical properties of the single-layer penta-NiN2 explored by a deep-learning interatomic potential Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Pedram Mirchi, Christophe Adessi, Samy Merabia, Ali Rajabpour
-
Changing aromatic properties through stacking: the face-to-face dimer of Ni(II) bis(pentafluorophenyl)norcorrole Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-01 Qian Wang, Dage Sundholm, Jürgen Gauss, Tommaso Nottoli, Filippo Lipparini, Shota Kino, Shusaku Ukai, Norihito Fukui, Hiroshi Shinokubo
-
One touch is all it takes: the supramolecular interaction between ubiquitin and lanthanide complexes revisited by paramagnetic NMR and molecular dynamics Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-01 Karen Dos Santos, Alessio Bartocci, Natacha Gillet, Sandrine Denis-Quanquin, Amandine Roux, Eugene Lin, Zeren Xu, Raphael Finizola, Pauline Chedozeau, Xi Chen, Cédric Caradeuc, Mathieu Baudin, Gildas Bertho, François Riobé, Olivier Maury, Elise Dumont, Nicolas Giraud
-
A high-performance electrocatalyst via graphitic carbon nitride nanosheet-decorated bimetallic phosphide for alkaline water electrolysis Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-01 Zehra Kayış, Duygu Akyüz
-
Revealing the impact of thermal annealing on the perovskite/organic bulk heterojunction interface in photovoltaic devices Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-01 Peng Chen, Xinyuan Ma, Zhiyu Wang, Nan Yang, Jianwen Luo, Ke Chen, Pengyi Liu, Weiguang Xie, Qin Hu
-
Width effects on bilayer graphene nanoribbon polarons Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 André Lima Logrado, Tiago de Sousa Araújo Cassiano, Wiliam Ferreira da Cunha, Ricardo Gargano, Geraldo Magela e Silva, Pedro Henrique de Oliveira Neto
-
Electronic properties and collision cross sections of AgOkHm± (k, m = 1–4) aerosol ionic clusters Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Mohsen Doust Mohammadi, Somnath Bhowmick, Anne Maisser, Andreas Schmidt-Ott, George Biskos
-
Fe3O4-modified FeCl3/graphite intercalation compound confinement architecture for unleashing the high-performance anode potential of lithium-ion batteries Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Kai Zhou, Baiyu Guo, Jun Ma, Siyu Cui, Yuying Bao, Tao Wang, Hailong Qiu, Di Jin
-
Can we quantitatively evaluate the mutual impacts of intramolecular metal–ligand bonds the same as intermolecular noncovalent bonds? Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Samaneh Sanei Movafagh, Sadegh Salehzadeh
-
Manifestation of site energy landscapes for ion transport in borate glasses Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Victor H. Gunawan, Martin Schäfer, Karl-Michael Weitzel
-
Radiative pumping in a strongly coupled microcavity filled with a neat molecular film showing excimer emission Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Yoichi Sasaki, Kyriacos Georgiou, Shuangqing Wang, David G. Bossanyi, Rahul Jayaprakash, Nobuhiro Yanai, Nobuo Kimizuka, David G. Lidzey, Andrew J. Musser, Jenny Clark
-
Chemically engineered plasmonic Au–gallium oxide nanocomposites for harsh environment applications: an investigation into thermal and chemical robustness Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 L. Keerthana, Gnanaprakash Dharmalingam
-
The electrocatalytic activity for the hydrogen evolution reaction on alloys is determined by element-specific adsorption sites rather than d-band properties Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Maximilian Schalenbach, Rebekka Tesch, Piotr M. Kowalski, Rüdiger-A. Eichel
-
A tunable ultra-broadband and ultra-high sensitivity far-infrared metamaterial absorber based on VO2 and graphene Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Hengli Feng, Hongyan Meng, Guan Wang, Jia Liu, Xin Zhang, Meichen Li, Shuang Yang, Yang Jia, Hanmo Du, Yang Gao, Yachen Gao
-
Investigation on acceptor–donor co-doped SnO2 nanoparticles enriched with oxygen vacancies: a capacitive humidity sensor for respiration detection Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-30 Yuchuan Ding, Yong Chen, MaoHua Wang
-
Unravelling performance of honeycomb structures as drug delivery systems for the isoniazid drug using DFT-D3 correction dispersion and molecular dynamic simulations Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-29 Masoud Darvish Ganji, Hyunseok Ko, Saeed Jamehbozorgi, Mahmood Tajbakhsh, Sepideh Tanreh, Rosa Pahlavan Nejad, Mahboubeh Sepahvand, Mahyar Rezvani
-
De novo design of potential peptide analogs against the main protease of Omicron variant using in silico studies Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-29 Stanly Paul M. L., Sonia Kumari, Tamás A. Martinek, Elizabeth Sobhia M.
-
Regulating structural stability and photoelectrical properties of FAPbI3 via formamidine cation orientation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-29 Shuning Wang, Qi Yang, Xiuchen Han, Dongmeng Chen, Bing Liu, Wenjing Fang
-
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-29 Zhengyan Chen, Sanjun Wang, Wen Xiong, Fei Wang
-
Same size, same support, same spectator? Selective acetylene hydrogenation on supported Pd nanoparticles Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-24 Marian D. Rötzer, Maximilian Krause, Tobias Hinke, Kevin Bertrang, Florian F. Schweinberger, Andrew S. Crampton, Ueli Heiz
-
Regulation of π–π interactions between single aromatic molecules by bias voltage Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-29 Xiaona Xu, Keqiang Jia, Qiang Qi, Guangjun Tian, Dong Xiang
-
Mechanism of CO2 in promoting the hydrogenation of levulinic acid to γ-valerolactone catalyzed by RuCl3 in aqueous solution Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-29 Han-Yun Min, Jin-Shan Xiong, Ting-Hao Liu, Shuai Fu, Chang-Wei Hu, Hua-Qing Yang
-
The magnetocaloric effect properties for potential applications of magnetic refrigerator technology: a review Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-29 Phahul Zhemas Zul Nehan, Okvarahireka Vitayaya, Dicky Rezky Munazat, Maykel T. E. Manawan, Darminto Darminto, Budhy Kurniawan
-
Reaction of size-selected iron-oxide cluster cations with methane: a model study of rapid methane loss in Mars’ atmosphere Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-27 Masashi Arakawa, Satoshi Kono, Yasuhito Sekine, Akira Terasaki
-
Band alignment and interfacial charge transfer in sol–gel derived anatase/rutile heterophase TiO2: explaining the synergistic photocatalytic activity Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-26 Nimmy A. V., Anandakumar V. M., Biju V.
-
Electronic structure analysis and DFT benchmarking of Rydberg-type alkali-metal-crown ether, -cryptand, and -adamanzane complexes Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-22 Isuru R. Ariyarathna
-
An approach for patterned molecular adsorption on ferromagnets, achieved via Moiré superstructures Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-22 Sigmund Jensen, Isaac Appelquist Løge, Jesper Bendix, Lars Diekhöner
-
Structural characterization of E22G Aβ1–42 fibrils via 1H detected MAS NMR Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-26 Natalie C. Golota, Brian Michael, Edward P. Saliba, Sara Linse, Robert G. Griffin
-
Effect and mechanism analysis of surface hydrogenation and fluorination on the electronic properties of th-GeC2 Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-26 Guihong Luo, Ying Yang, Yajie Zhu, Xihong Peng, Li He
-
High-throughput calculation for the screening of formamidinium halide perovskite for solar cells Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-25 Tomoya Tashiro, Hajime Suzuki, Keisuke Takahashi
-
Discovery of superconductivity in technetium borides at moderate pressures Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-25 Xiangru Tao, Aiqin Yang, Yundi Quan, Biao Wan, Shuxiang Yang, Peng Zhang
-
Mechanistic study of the atomic layer deposition of cobalt: a combined mass spectrometric and computational approach Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-25 Sofia Donnecke, Mathias Paul, Peter J. H. Williams, Serena Chan, Veronica Tse, Jigyasa Sachdeva, Allen G. Oliver, J. Scott McIndoe, Irina Paci
-
Leveraging an all-fixed transfer framework to predict the interpretable formation energy of MXenes with hybrid terminals Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-25 Zihao Song, Xiaobin Niu, Haiyuan Chen
-
On the third-order nonlinear optical responses of cis and trans stilbenes – a quantum chemistry investigation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-25 Komlanvi Sèvi Kaka, Frédéric Castet, Benoît Champagne
-
Rational design of 2D Janus P3m1 M2N3 (M = Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-04-25 Heng Zhang, Frédéric Guégan, Junjie Wang, Gilles Frapper