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Correction: A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/04/03 Lisa Warczinski; Christof Hättig
Correction for ‘A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters’ by Lisa Warczinski et al., Phys. Chem. Chem. Phys., 2019, 21, 21577–21587, DOI: 10.1039/c9cp04606b.
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Competitive binding of HIF-1α and CITED2 to the TAZ1 domain of CBP from molecular simulations Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/04/03 Irene Ruiz-Ortiz; David De Sancho
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Can glycine betaine denature proteins? Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/30 Arusha Acharyya; Dayoung Shin; Thomas Troxler; Feng Gai
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Interaction of water with oligo(ethylene glycol) terminated monolayers: wetting versus hydration Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/27 Mustafa Sayin; Alexei Nefedov; Michael Zharnikov
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Electronic conductivity of polymer electrolytes: electronic charge transport properties of LiTFSI-doped PEO Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/27 Mikael Unge; Harish Gudla; Chao Zhang; Daniel Brandell
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Gate voltage impact on charge mobility in end-on stacked conjugated oligomers Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/25 Shih-Jye Sun; Miroslav Menšík; Petr Toman; Cheng-Han Chung; Chimed Ganzorig; Jiří Pfleger
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Identifying the catalyst chemical state and adsorbed species during methanol conversion on copper using ambient pressure X-ray spectroscopies Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/19 Baran Eren; Christopher G. Sole; Jesús S. Lacasa; David Grinter; Federica Venturini; Georg Held; Cruz S. Esconjauregui; Robert S. Weatherup
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Atmospheric chemistry of thiourea: nucleation with urea and roles in NO2 hydrolysis Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/19 Shuang Ni; Feng-Yang Bai; Xiu-Mei Pan
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Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@B22, M = Sc and Ti: a theoretical study Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/10 Christian A. Celaya; Fernando Buendía; Alan Miralrio; Lauro Oliver Paz-Borbón; Marcela Beltran; Minh Tho Nguyen; Luis E. Sansores
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A long lasting sunscreen controversy of 4-aminobenzoic acid and 4-dimethylaminobenzaldehyde derivatives resolved by ultrafast spectroscopy combined with density functional theoretical study Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/04/02 Chris Tsz-Leung Chan; Chensheng Ma; Ruth Chau-Ting Chan; Hui-Min Ou; Han-Xin Xie; Allen Ka-Wa Wong; Ming-Liang Wang; Wai-Ming Kwok
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Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/30 Daniel Sadowsky; J. Samuel Arey
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Ab initio investigation of the formation mechanism of nano-interfaces between 3d-late transition-metals and ZrO2 nanoclusters Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/25 Larissa Zibordi-Besse; Lucas G. Verga; Vivianne K. Ocampo-Restrepo; Juarez L. F. Da Silva
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Remarkable reversal of 13C-NMR assignment in d1, d2 compared to d8, d9 acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/23 Anders B. A. Andersen; Ari Pyykkönen; Hans Jørgen Aa. Jensen; Vickie McKee; Juha Vaara; Ulla Gro Nielsen
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Boron-terminated diamond (100) surfaces with promising structural and electronic properties Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/19 Zhaolong Sun; Mingchao Yang; Xueting Wang; Peng Wang; Chunling Zhang; Nan Gao; Hongdong Li
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Categorization of atomic mixing patterns in bimetallic nanoparticles by the energy competition Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/16 Kayoung Yun; Ho-Seok Nam; Seungchul Kim
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Composition conserving defects and their influence on the electronic properties of thermoelectric TiNiSn Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/12 K. Kirievsky; D. Fuks; Y. Gelbstein
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Correction: Nanoporous two-dimensional MoS2 membranes for fast saline solution purification Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/04/01 Jianlong Kou; Jun Yao; Lili Wu; Xiaoyan Zhou; Hangjun Lu; Fengmin Wu; Jintu Fan
Correction for ‘Nanoporous two-dimensional MoS2 membranes for fast saline solution purification’ by Jianlong Kou et al., Phys. Chem. Chem. Phys., 2016, 18, 22210–22216.
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Characterisation of the temperature-dependent M1 to R phase transition in W-doped VO2 nanorod aggregates by Rietveld refinement and theoretical modelling Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/26 Lei Miao; Ying Peng; Dianhui Wang; Jihui Liang; Chaohao Hu; Eiji Nishibori; Lixian Sun; Craig A. J. Fisher; Sakae Tanemura
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Photochemistry of HNSO2 in cryogenic matrices: spectroscopic identification of the intermediates and mechanism Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/26 Changyun Chen; Lina Wang; Xiaofang Zhao; Zhuang Wu; Bastian Bernhardt; André K. Eckhardt; Peter R. Schreiner; Xiaoqing Zeng
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Simulations of valence excited states in coordination complexes reached through hard X-ray scattering Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/26 Erik Källman; Meiyuan Guo; Mickaël G. Delcey; Drew A. Meyer; Kelly J. Gaffney; Roland Lindh; Marcus Lundberg
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Dissociative nature of C(sp2)–N(sp3) bonds of carbazole based materials via conical intersection: simple method to predict the exciton stability of host materials for blue OLEDs: a computational study Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/26 J. Vijaya Sundar; B. Rajakumar
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A detailed description of the CO molecule adsorbed in InOF-1 Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/16 Bruno Landeros-Rivera; Ilich A. Ibarra; Mariana L. Díaz-Ramírez; Rubicelia Vargas; Hugo A. Lara-García; Jorge Garza; Ana Martínez
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Solar-driven plasmonic heterostructure Ti/TiO2−x with gradient doping for sustainable plasmon-enhanced catalysis Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/16 Chaoqun Cheng; Muhammad Nadeem Akram; Ola Nilsen; Nini Pryds; Kaiying Wang
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The physical stage of radiolysis of solvated DNA by high-energy-transfer particles: insights from new first principles simulations Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/12 Aurelio Alvarez-Ibarra; Angela Parise; Karim Hasnaoui; Aurélien de la Lande
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Ion migration in Br-doped MAPbI3 and its inhibition mechanisms investigated via quantum dynamics simulations Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/10 Bing Zhang; Yinjie Liao; Lei Tong; Yieqin Yang; Xiaogang Wang
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Influence of the type of carrier on ferromagnetism in a Si semiconductor implanted with Cu ions Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/09 Li Wang; Denglu Hou; Chunfang Wu; Yuanping Shi; Shaohui Shi; Weikun Gao; Shunzhen Feng; Yingdi Liu; Li Li; Denghui Ji
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Charge separation and successive reconfigurations of electronic and protonic states in a water-splitting catalytic cycle with the Mn4CaO5 cluster. On the mechanism of water splitting in PSII Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/30 Kentaro Yamamoto; Kazuo Takatsuka
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Hydrogen diffusion out of ruthenium—an ab initio study of the role of adsorbates Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/24 Chidozie Onwudinanti; Geert Brocks; Vianney Koelman; Thomas Morgan; Shuxia Tao
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Multiferroic hydrogenated graphene bilayer Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/24 Jo Hsueh Lee; Cheng-Hung Cheng; Bo-Rong Liao; Shi-Hsin Lin
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The mechanism of Mg2+ conduction in ammine magnesium borohydride promoted by a neutral molecule Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/23 Yigang Yan; Wilke Dononelli; Mathias Jørgensen; Jakob B. Grinderslev; Young-Su Lee; Young Whan Cho; Radovan Černý; Bjørk Hammer; Torben R. Jensen
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Effects of different surface functionalization on the electronic properties and contact types of graphene/functionalized-GeC van der Waals heterostructures Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/13 Tuan V. Vu; Tan Phat Dao; M. Idrees; Huynh V. Phuc; Nguyen N. Hieu; Nguyen T. T. Binh; Hoi B. Dinh; B. Amin; Chuong V. Nguyen
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Water does not catalyze the reaction of OH radicals with ethanol Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/05 Isabelle Weber; Hichem Bouzidi; Bianca Krumm; Coralie Schoemaecker; Alexandre Tomas; Christa Fittschen
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Bioactive supra decorated thiazolidine-4-carboxylic acid derivatives attenuate cellular oxidative stress by enhancing catalase activity Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/02/28 Masood Ahmad Rizvi; Zakir Hussain; Fasil Ali; Asif Amin; Sajjad Husain Mir; Gaulthier Rydzek; Rohidas M. Jagtap; Satish K. Pardeshi; Raies A. Qadri; Katsuhiko Ariga
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Brine rejection and hydrate formation upon freezing of NaCl aqueous solutions Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/30 Ifigeneia Tsironi; Daniel Schlesinger; Alexander Späh; Lars Eriksson; Mo Segad; Fivos Perakis
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The total dose effect of γ-ray induced domain evolution on α-In2Se3 nanoflakes Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/30 Pengfei Hou; Yun Chen; Xinhao Wang; Yang Lv; Hongxia Guo; Jinbin Wang; Xiangli Zhong; Xiaoping Ouyang
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Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/30 Florian R. Rehak; GiovanniMaria Piccini; Maristella Alessio; Joachim Sauer
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Insights into directional movement in molecular machines from free-energy calculations Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/25 Heying Feng; Haohao Fu; Xueguang Shao; Wensheng Cai
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Universal crossed beam imaging studies of polyatomic reaction dynamics Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/23 Hongwei Li; Arthur G. Suits
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Low-energy electron scattering by cyanamide: anion spectra and dissociation pathways Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/23 Leticia S. Maioli; Fábris Kossoski; Márcio H. F. Bettega
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Gas-phase action and fluorescence spectroscopy of mass-selected fluorescein monoanions and two derivatives Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/23 Christina Kjær; Rikke F. Hansson; Christinne Hedberg; Frank Jensen; Henrik H. Jensen; Steen Brøndsted Nielsen
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The statistical molecular fragmentation model compared to experimental plasma induced hydrocarbon decays Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/20 Pierre Désesquelles; Stéphane Pasquiers; Nicole Blin-Simiand; Lionel Magne; Nguyen-Thi Van-Oanh; Sébastien Thomas; Dominik Domin
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Perfluoroolefin complexes versus perfluorometallacycles and perfluorocarbene complexes in cyclopentadienylcobalt chemistry Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/20 Limei Wen; Guoliang Li; Yaoming Xie; R. Bruce King; Henry F. Schaefer
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Role of image charges in ionic liquid confined between metallic interfaces Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/20 Samuel Ntim; Marialore Sulpizi
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Understanding the enhanced photoelectrochemical water oxidation over Ti-doped α-Fe2O3 electrodes by electrochemical reduction pretreatment Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/18 Shufeng Zhang; Zhao Zhang; Wenhua Leng
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Intercalation, decomposition, entrapment – a new route to graphene nanobubbles Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/17 Khadisha M. Zahra; Conor Byrne; Adriana Alieva; Cinzia Casiraghi; Alex S. Walton
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First-principles simulation of monolayer hydrogen passivated Bi2O2S2–metal interfaces Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/12 Linqiang Xu; Shiqi Liu; Han Zhang; Xiuying Zhang; Jingzhen Li; Jiahuan Yan; Bowen Shi; Jie Yang; Chen Yang; Lianqiang Xu; Xiaotian Sun; Jing Lu
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Orientational competition in quantum dot growth in Si–Ge heteroepitaxy on pit-patterned Si(001) substrates Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/12 Gopal Krishna Dixit; Monika Dhankhar; Madhav Ranganathan
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Stabilities of group-III phosphide (MP, M = B, Al, Ga and In) monolayers in oxygen and water environments Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/11 Jie Wu; Jia-Hui Li; Yang-Xin Yu
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Sodium-assisted passivation of grain boundaries and defects in Cu2ZnSnSe4 thin films Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/11 Juran Kim; Gee Yeong Kim; Trang Thi Thu Nguyen; Seokhyun Yoon; Yoon-Koo Kim; Seung-Yong Lee; Miyoung Kim; Dae-Hyung Cho; Yong-Duck Chung; Je-Ho Lee; Maeng-Je Seong; William Jo
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TD-DFT benchmark for UV-visible spectra of fused-ring electron acceptors using global and range-separated hybrids Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/11 Amjad Ali; Muhammad Imran Rafiq; Zhuohan Zhang; Jinru Cao; Renyong Geng; Baojing Zhou; Weihua Tang
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Clarifying the impacts of surface hydroxyls on CO oxidation on CeO2(100) surfaces: a DFT+U study Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/09 Hui Zhou; Dong Wang; Xue-Qing Gong
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Local structure and excitations in systems with CuF64− units: lack of Jahn–Teller effect in the low symmetry compound Na2CuF4 Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/09 I. Sanchez-Movellan; J. A. Aramburu; M. Moreno
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Liquid ToF-SIMS revealing the oil, water, and surfactant interface evolution Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/02 Yanjie Shen; Jenn Yao; Jiyoung Son; Zihua Zhu; Xiao-Ying Yu
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Comparative electrochemical energy storage performance of cobalt sulfide and cobalt oxide nanosheets: experimental and theoretical insights from density functional theory simulations Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/02/26 Rutuparna Samal; Soumen Mondal; Abhijeet Sadashiv Gangan; Brahmananda Chakraborty; Chandra Sekhar Rout
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Influence of Er3+ concentration and Ln3+ on the Judd–Ofelt parameters in LnOCl (Ln = Y, La, Gd) phosphors Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/02/21 Chunfeng Yu; Baojiu Chen; Xizhen Zhang; Xiangping Li; Jinsu Zhang; Sai Xu; Hongquan Yu; Jiashi Sun; Yongze Cao; Haiping Xia
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Adsorption of H2 on amorphous solid water studied with molecular dynamics simulations Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/19 Germán Molpeceres; Johannes Kästner
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Exploring the reaction mechanism of ethanol synthesis from acetic acid over a Ni2In(100) surface Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/06 Yifei Chen; Ziwei Zhai; Jiatao Liu; Jia Zhang; Zhongfeng Geng; Huisheng Lyu
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The infrared spectra of protic ionic liquids: performances of different computational models to predict hydrogen bonds and conformer evolution Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/19 O. Palumbo; A. Cimini; F. Trequattrini; J.-B. Brubach; P. Roy; A. Paolone
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Intrinsic nature of photocatalysis by comparing with electrochemistry Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/18 Yoshio Nosaka; Atsuko Y. Nosaka
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Characterization of the alkali metal oxalates (MC2O4−) and their formation by CO2 reduction via the alkali metal carbonites (MCO2−) Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020/03/13 Joakim S. Jestilä; Joanna K. Denton; Evan H. Perez; Thien Khuu; Edoardo Aprà; Sotiris S. Xantheas; Mark A. Johnson; Einar Uggerud
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