Tuning the work function of the silicene/4 × 4 Ag(111) surface
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00424F, PaperPatrick D. Taylor, Dale A. Osborne, Sherif Abdulkader Tawfik, Tetsuya Morishita, Michelle J. S. Spencer The work function of the silicene/silver surface can be tunedvia functionalisation, according to density-functional theory calculations. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 19, 2019 Category: Chemistry Authors: Patrick D. Taylor Source Type: research

Relationship Between Asymmetric Magnetoresistive Effect and Magnetocaloric Effect in Ni43Co7Mn39-xCrxSn11 Heusler Alloys
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00145J, PaperYunli Xu, Dongchao Yang, Linjie Ding, Lizhi Yi, S. W. Fan, Liqing Pan, Jia Li, Fengxia Hu, Guanghua Yu, John Q Xiao The correlation between the magnetocaloric effect and magnetotransport property was investigated in Ni43Co7Mn39-xCrxSn11 Heusler alloys. Asymmetric isothermal-magnetoresistance around the phase transformation temperature were observed, from which a parameter γ, determined... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 19, 2019 Category: Chemistry Authors: Yunli Xu Source Type: research

Customizing Topographical Templates for Aperiodic Nanostructures of Block Copolymers via Inverse Design
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00712A, PaperRunrong Zhang, Liangshun Zhang, Jiaping Lin, Shaoliang Lin Limited complexity of self-assembled nanostructures of block copolymers seriously impedes their potential utility in semiconductor industry. Therefore, customizability of complex nanostructures is a long-standing goal for utilization of directed self-assembly... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 19, 2019 Category: Chemistry Authors: Runrong Zhang Source Type: research

Thermodynamic and dynamical properties of the hard sphere system revisited by molecular dynamics simulation
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00903E, PaperS ławomir Pieprzyk, Marcus N. Bannerman, Arkadiusz C. Brańka, Maciej Chudak, David M. Heyes Revised thermodynamic and dynamical properties of the hard sphere (HS) system are obtained from extensive molecular dynamics calculations carried out with large system sizes (number of particles,N) and long times. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 19, 2019 Category: Chemistry Authors: S ławomir Pieprzyk Source Type: research

Tuning cavitation and crazing in polymer nanocomposite glasses containing bimodal grafted nanoparticles at the nanoparticle/polymer interface
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00208A, PaperRui Shi, Hu-Jun Qian, Zhong-Yuan Lu The mechanical properties of polymer nanocomposites containing bimodal grafted nanoparticles can be tuned at the nanoparticle/polymer interface using different graft chain types. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 19, 2019 Category: Chemistry Authors: Rui Shi Source Type: research

Potential to Stabilize 16-vertex Tetrahedral Coinage-Metal Cluster Architectures Related to that of Au20
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00639G, PaperAlvaro Mu ñoz-Castro, Samia Kahlal, Franck Gam, Ramiro Arratia-Perez, Jean-Yves Saillard DFT calculations were carried out on a series of tetrahedral 16-atom superatomic clusters having 20 or 18 jellium electrons (je) and structurally related to Au20, namely [M16]4-/2- (M = Cu,... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 19, 2019 Category: Chemistry Authors: Alvaro Mu ñoz-Castro Source Type: research

The primary photo-dissociation dynamics of carboxylate anions in aqueous solution: Decarboxylation
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07621A, PaperMarlene M øller Madsen, Frank Jensen, Svend Knak Jensen, Jan ThOgersen We study the primary photo-dissociation of aqueous anions of formic, acetic and propionic acids induced by photo-excitation at 200 nm. The photo-dissociation dynamics are recorded with sub-picosecond time resolution by... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 19, 2019 Category: Chemistry Authors: Marlene M øller Madsen Source Type: research

Unraveling the molecular mechanisms of color expression in anthocyanins
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00747D, PaperMariami Rusishvili, Luca Grisanti, Sara Laporte, Marco Micciarelli, Marta Rosa, Rebecca Robbins, Tom Collins, Alessandra Magistrato, Stefano Baroni Anthocyanins are a broad family of natural dyes, increasingly finding application as substitutes for artificial colorants in the food industry. In spite of their importance and ubiquity, the molecular principles... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 19, 2019 Category: Chemistry Authors: Mariami Rusishvili Source Type: research

Potential-driven surface active structure rearrangement over FeP@NC towards efficient electrocatalytic hydrogen evolution
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00375D, PaperFumin Tang, Hui Su, Xu Zhao, Hui Zhang, Feng-Chun Hu, Peng Yao, Qinghua Liu, Weiren Cheng Understanding the variation of active structure during the hydrogen evolution reaction (HER) process is of great importance for rationalizing the design of optimized electrocatalysts. Herein, we present small FeP nanoparticles... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 19, 2019 Category: Chemistry Authors: Fumin Tang Source Type: research

Study of electronic structure for L-edge spectroscopy of actinide materials: An example of UO2
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP01021A, PaperHarry Ramanantoanina, Goutam Kuri, Matthias Martin, Johannes Bertsch While electronic structure calculation for actinide materials, using ligand-field phenomenology in conjunction with Density Functional Theory (LFDFT) treating configurations with single or two open-shells 5f and 6d electrons, is well... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 19, 2019 Category: Chemistry Authors: Harry Ramanantoanina Source Type: research

First-principles studies of two-dimensional electron gas at the interface of polar/polar LaAlO3/KNbO3 superlattices
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07202G, PaperLe Fang, Chen Chen, Yali Yang, Yabei Wu, Tao Hu, Guo-Dong Zhao, Qiang Zhu, Wei Ren We explored the possibility of producing two-dimensional electron gas (2DEG) in polar/polar (LaAlO3)m/(KNbO3)n perovskite superlattices that have N type and P type interfaces using the first-principles electronic structure calculations. Two... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 19, 2019 Category: Chemistry Authors: Le Fang Source Type: research

An accurate measurement of the dipole orientation in various organic semiconductor films using photoluminescence exciton decay analysis
In this study, we report an accurate and more reliable approach to estimate the dipole orientation of emitters especially phosphorescence, fluorescence and even thermally activated delayed fluorescence. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 18, 2019 Category: Chemistry Authors: Ik Jang Ko Source Type: research

Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0, ±6
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07420H, PaperNuno M. S. Almeida, Filip Paw łowski, Joseph Vincent Ortiz, Evangelos Miliordos Ground and excited electronic states of V(NH3)0, ±6 complexes, investigated withab initio electronic structure theory, consist of a V(NH3)62+ core with up to three electrons distributed over its periphery. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 18, 2019 Category: Chemistry Authors: Nuno M. S. Almeida Source Type: research

Strain-induced indirect-to-direct bandgap transition in an np-type LaAlO3/SrTiO3(110) superlattice
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07761D, PaperL. Wang, W. Pan, W. X. Hu, D. Y. Sun By applying uniaxial in-plane strains, an indirect-to-direct bandgap transition occurs in the polar LaAlO3/SrTiO3 (110) superlattices. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 18, 2019 Category: Chemistry Authors: L. Wang Source Type: research

Magnetically induced current density in triple-layered beryllium –boron clusters
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00541B, PaperSla đana Đorđević, Slavko Radenković Magnetically induced current densities reveal the double aromatic character of the examined Be –B clusters. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 18, 2019 Category: Chemistry Authors: Sla đana Đorđević Source Type: research

Electrokinetic ion transport in an asymmetric double-gated nanochannel with a pH-tunable zwitterionic surface
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00266A, PaperJyh-Ping Hsu, Yu-Min Chen, Chih-Yuan Lin, Shiojenn Tseng Bioinspired, nanoscale artificial functional nanochannels for intelligent molecular and ionic transport control have versatile potential applications in nanofluidics, energy conversion, and drug controlled release. To simulate the gating and rectification... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 18, 2019 Category: Chemistry Authors: Jyh-Ping Hsu Source Type: research

Rethinking the X- + CH3Y [X = OH, SH, CN, NH2, PH2; Y = F, Cl, Br, I] SN2 reactions
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07850E, PaperDomonkos Attila Tasi, Zita Fabian, Gabor Czako Moving beyond the textbook mechanisms of bimolecular nucleophilic substitution (SN2) reactions, we characterize several novel stationary points and pathways for the reactions of X- [X = OH, SH, CN, NH2,... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 18, 2019 Category: Chemistry Authors: Domonkos Attila Tasi Source Type: research

Ligand Binding Effects on the Activation of EGFR Extracellular Domain
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07496H, PaperQiang Shao, Weiliang Zhu The epidermal growth factor receptor (EGFR) represents one of the most common target proteins in anti-cancer therapy. The binding of EGF ligand to EGFR extracellular domain (EGFR-ECD) promotes its inactive-to-active... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 18, 2019 Category: Chemistry Authors: Qiang Shao Source Type: research

Ozonolysis of 3-Carene in the Atmosphere. Formation Mechanism of Hydroxyl Radical and Secondary Ozonides
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07195K, PaperLingyu Wang, Yuhong Liu, Liming Wang The gas-phase ozonolysis mechanism of 3-carene is investigated using high level quantum chemistry and kinetic calculations. The reaction flows the Criegee mechanism with an initial addition of O3 to the... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 18, 2019 Category: Chemistry Authors: Lingyu Wang Source Type: research

Orientational Distribution of DPH in Lipid Membranes: a Comparison of Molecular Dynamics Calculations and Experimental Time-Resolved Anisotropy Experiments.
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07754A, PaperMark éta Paloncýová, Marcel Ameloot, Stefan Knippenberg Characterization of the membrane phases is a crucial task in cell biology. Cells differ in composition of the lipids and consequently in adopted phases. The phases can be discriminated based... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 18, 2019 Category: Chemistry Authors: Mark éta Paloncýová Source Type: research

Weak-Field Coherent Control of Photodissociation in Polyatomic Molecules
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Alfredo Serrano-Jim énez, Luis Bañares, Alberto García-Vela A coherent control scheme is suggested to modify the output of photodissociation in a polyatomic system. The performance of the scheme is illustrated by applying it to the photodissociation of... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 18, 2019 Category: Chemistry Authors: Alfredo Serrano-Jim énez Source Type: research

Spin and valley dependent electronic transport in molybdenum disulfide considering up to the second order k-dependent terms: A more exact solution
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07395C, PaperHossein Khani, Mahdi Esmaeilzadeh, Faramarz Kanjouri Previous studies of electronic transports in molybdenum disulfide ($\mathrm{MoS_2}$) are restricted to the first order approximation of Hamiltonian. In this paper, to obtain more exact results, we firstly present an... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 16, 2019 Category: Chemistry Authors: Hossein Khani Source Type: research

Calculations of cross-sections, dissociation rate constants and transport coefficients of Xe2+ colliding with Xe
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00338J, PaperCyril Van de Steen, Malika Benhenni, Ren é Kalus, Rajko Ćosić, Silvie Illésová, Florent Xavier Gadéa, Mohammed Yousfi A quantum formalism and classical treatment have been used for electrons and nuclei, respectively, in a hybrid method in order to study the dynamics of electronically ground-state ionic xenon dimer, Xe2+, in its parent gas. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem....
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 15, 2019 Category: Chemistry Authors: Cyril Van de Steen Source Type: research

Al solubility in (Ti1-cAlc)NiSn half-Heusler alloy
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00764D, PaperDaniel Rabin, David Fuks, Yaniv Gelbstein half-Heusler, HH, alloys are widely used n-type materials in thermoelectric applications. Today, there is a shortage in p-type HH based materials, which may have an inherent compatibility with the HH... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 15, 2019 Category: Chemistry Authors: Daniel Rabin Source Type: research

Size-controllable and uniform gold bumpy nanocubes for single-particle-level surface-enhanced Raman scattering sensitivity
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00138G, PaperHyejin Chang, Yoon Young Lee, Hye-Eun Lee, Hyo-Yong Ahn, Eunbyeol Ko, Ki Tae Nam, Dae Hong Jeong Gold nanocubes modified to form roughened structures, namely, gold bumpy nanocubes (Au BNCs), with very strong and uniform single-particle surface-enhanced Raman scattering (SERS) intensity were developed. The Au BNCs were... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 15, 2019 Category: Chemistry Authors: Hyejin Chang Source Type: research

Tetrel bonds and conformational equilibria in the formamide –CO2 complex: a rotational study
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00055K, PaperShuang Gao, Daniel A. Obenchain, Juncheng Lei, Gang Feng, Sven Herbers, Qian Gou, Jens-Uwe Grabow Rotational studies point out that two isomers of the formamide –CO2 complex are stabilized by the dominated C ⋯O tetrel bond. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 15, 2019 Category: Chemistry Authors: Shuang Gao Source Type: research

Understanding capacity fading of the LiVO3 cathode material by limiting the cutoff voltage
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07718E, PaperXifan Fu, Xiangjun Pu, Huiming Wang, Dong Zhao, Guangrong Liu, Dong Zhao, Zhongxue Chen The LiVO3 cathode cycled in a narrower voltage window demonstrates better structural stability and outstanding cycling performance over 400 cycles. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 15, 2019 Category: Chemistry Authors: Xifan Fu Source Type: research

Conformational equilibria in o-anisic acid and its monohydrated complex: the prevalence of the trans-COOH form
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00552H, PaperJuan Carlos L ópez, Alberto Macario, Susana Blanco The prevalence of thetrans-COOH form in a hydrated acid complex is shown for the first time ino-anisic acid. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 15, 2019 Category: Chemistry Authors: Juan Carlos L ópez Source Type: research

Gas-phase reactivity of CH3OH toward OH at interstellar temperatures (11.7 –177.5 K): experimental and theoretical study
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00439D, PaperAntonio J. Oca ña, Sergio Blázquez, Alexey Potapov, Bernabé Ballesteros, André Canosa, María Antiñolo, Luc Vereecken, José Albaladejo, Elena Jiménez New kinetic data and product distributions have been obtained using the experimental CRESU technique combined with a theoretical analysis of the reaction mechanism. The astrophysical implications of fast CH3O and CH2OH formation are discussed. To cite this article before page numbers are assigned, use the DOI form of citation above. The content o...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 15, 2019 Category: Chemistry Authors: Antonio J. Oca ña Source Type: research

Electric field-responsive photoluminescence color switching and reversible properties via Tb/Eu co-doped ergodic relaxor ferroelectrics
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00324J, PaperHailing Sun, Yi Lok Chan, K.W. Kwok A facile strategy of color switching has been developed through reversibly multicolored photoluminescence modulation in dual rare-earth elements modified 0.94Bi0.5Na0.5TiO3-0.06BaTiO3 (BNT6BT-Tb/Eu-x) relaxor ferroelectrics via the application of in-situ electric fields.... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 15, 2019 Category: Chemistry Authors: Hailing Sun Source Type: research

Effect of extending conjugation via thiophene-based oligomers on the excited state electron transfer rates to ZnO nanocrystals
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00420C, PaperAmanda N. Oehrlein, Antonio Sanchez-Diaz, Philip C. Goff, Miquel Planells, Neil Robertson, David A. Blank, Wayne L. Gladfelter Despite spectral differences of a series of thiophene dyes, their excited state electron transfer rates to ZnO nanocrystals are similar. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 15, 2019 Category: Chemistry Authors: Amanda N. Oehrlein Source Type: research

Structure dependent optoelectronic properties of monolayer antimonene, bismuthene and their binary compound
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07344A, PaperDeniz Kecik, V. Ongun Özçelik, Engin Durgun, S. Ciraci Two-dimensional (2D) antimonene, bismuthene and their binary compound 2D BiSb possess high spin-orbit coupling (SOC) and potential topological insulator properties upon engineering their structural and chemical properties. Based on many-body... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 15, 2019 Category: Chemistry Authors: Deniz Kecik Source Type: research

Theoretical study of several fully hydrogenated borophenes
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00468H, PaperLi Shao, Xiangyang Duan, Yan Li, Qingxin Yuan, Bo Gao, Honggang Ye, Pei Ding The recent synthesis of several two dimensional borophene monolayers are almost all metallic with strong anisotropic character, but the structural instability and a need to explore the novel physical properties... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 14, 2019 Category: Chemistry Authors: Li Shao Source Type: research

A New Insight into SO2 Adsorption Behavior on Oxidized Carbon Materials through Using Model Adsorbents and DFT Calculation
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07782G, PaperXinxin Pi, Fei Sun, Jihui Gao, Zhibin Qu, Ani Wang, Zhipeng Qie, Lijie Wang, Hui Liu Heteroatom-doped carbon materials have shown to be very effective for gas adsorption. Herein, edge-carbonxylated graphene nanoplatelets with a gradient oxygen content and consistent pore structure were used as model adsorbents... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 14, 2019 Category: Chemistry Authors: Xinxin Pi Source Type: research

Electric field modulation of electronic properties in type-II phosphorene/PbI2 van der Waals heterojunction
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00733D, PaperYuting Wei, Fei Wang, Wenli Zhang, Xiuwen Zhang Lead iodide (PbI2), a high-quality single-layer, large-area material, has recently been experimentally acquired in a relatively simple manner. Due to it ’s an important precursor for lead halide perovskites, layered semiconductor,... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 14, 2019 Category: Chemistry Authors: Yuting Wei Source Type: research

Optimal geometry parameter for plasmonic sensitivities of individual Au nanopoarticle sensors
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00309F, PaperChaoLing Du, WanChun Yang, Sheng Peng, Daning Shi The shape, aspect ratio and size are key parameters governing plasmon sensitivities of individual Au nanoparticle bio/chemical sensors. It is crucial to unveil the general geometry parameter to optimize their... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 14, 2019 Category: Chemistry Authors: ChaoLing Du Source Type: research

Field modified spin-orbit potential curves of IBr. Preliminary dynamical results.
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07248E, PaperCristina Sanz Sanz, Graham Worth In a seminal work the photodissociation of IBr has been controlled using a strong non-resonant IR pulse [Sussman et al., Science, 2006, 314, 274], changing the branching ratio of products... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 14, 2019 Category: Chemistry Authors: Cristina Sanz Sanz Source Type: research

Effects of Sulfation and Environment on Structure of Chodroitin Sulfate Studied by Raman Optical Activity
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00472F, PaperV áclav Profant, Christian Johannessen, Ewan W. Blanch, Petr Bour, Vladimir Baumruk Glycosaminoglycans are linear carbohydrate polymers with essential roles in many biological processes. Chondroitin sulfate (CS) is one of them, omnipresent in living organisms as an important structural component of cartilage.... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 14, 2019 Category: Chemistry Authors: V áclav Profant Source Type: research

Effect of the exchange –correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels–Alder reactions: a reaction force constant analysis
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP02284D, PaperDiana Yepes, Joel Valenzuela, Jorge I. Mart ínez-Araya, Patricia Pérez, Pablo Jaque The performance of 24 KS-DFT-based methods (GGA, MGGA, HGGA, HMGGA, and DHGGA) was assessed, finding that M11 and M06-2X (HMGGA) predicting reliable TS geometries, energetics, and (a)synchronicities in Diels –Alder reactions. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 13, 2019 Category: Chemistry Authors: Diana Yepes Source Type: research

A single-atom catalyst of cobalt supported on a defective two-dimensional boron nitride material as a promising electrocatalyst for the oxygen reduction reaction: a DFT study
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00452A, PaperChaofang Deng, Rongxing He, Wei Shen, Ming Li, Tao Zhang Single cobalt atoms supported by a defective two-dimensional boron nitride material catalyze the ORRvia a direct 4e− pathway with a largest activation barrier of 0.3 eV. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 13, 2019 Category: Chemistry Authors: Chaofang Deng Source Type: research

Exhaustive exploration of MgBn (n = 10 –20) clusters and their anions
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00201D, PaperYonghong Tian, Donghe Wei, Yuanyuan Jin, Jorge Barroso, Cheng Lu, Gabriel Merino An unexpected tubular-shaped MgB18 cluster is identified for the first time in alkaline-earth metal-doped boron clusters. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 13, 2019 Category: Chemistry Authors: Yonghong Tian Source Type: research

Influence of bulky substituents on the photophysical properties of homoleptic iridium(III) complexes
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07759B, PaperJin-Hyoung Kim, So-Yoen Kim, Dae Won Cho, Ho-Jin Son, Sang Ook Kang The phosphorescence properties are influenced not only by energy band gaps but also by a restricted structure and a rigid environment. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 13, 2019 Category: Chemistry Authors: Jin-Hyoung Kim Source Type: research

Bidentate chelating ligands as effective passivating materials for perovskite light-emitting diodes
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07000H, PaperMing-Chuan Hsiao, Ping-Cheng Chien, Lu-Syuan Jhuang, Fang-Chung Chen Herein, four pyridine-based chelating ligands, including 1,10-phenanthroline, 4,4'-bipyridine, 4,7-diphenyl-1,10-phenanthroline (Bphen) and pyridine, are used as surface treatment agents for improving the electronic properties of the perovskite materials. The results from... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 13, 2019 Category: Chemistry Authors: Ming-Chuan Hsiao Source Type: research

Manipulation of ring-shaped beam via self- and cross- phase modulation in lower intensity
We report a tunable ring-shaped diffraction pattern via either nonlinear self- or cross-phase modulation in rubidium atomic vapor. During the propagation of an input Gaussian-profile beam, its output wavefront exhibits... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 13, 2019 Category: Chemistry Authors: Lin Cheng Source Type: research

Unambiguous Hydrogenation of CO2 by Coinage-Metal Hydride Anions: An Intuitive Idea Based on In-Silico Experiments
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00133F, PaperMd. Habib, Ritabrata Sarkar, Santu Biswas, Anup Pramanik, Pranab Sarkar, Sougata Pal Gas phase hydrogenation of CO2 to HCO2 − by coinage-metal hydride anions, MH− (M= Cu, Ag and Au) has been studied with the help of high level computational methodologies. We demonstrate... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 13, 2019 Category: Chemistry Authors: Md. Habib Source Type: research

Influence of the average molar mass of poly(N-vinylpyrrolidone) on dimensions and conductivity of silver nanowires
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Luisa Sonntag, Franziska Eichler, Nelli Wei ß, Ludwig Bormann, Dhriti S. Ghosh, Jannick M. Sonntag, Rainer Jordan, Nikolai Gaponik, Karl Leo, Alexander Eychmueller We investigate the influence of the average molar mass (Mw) of the capping agent poly(N-vinylpyrrolidone) (PVP) on the conductivity of a silver nanowire (AgNW) network. Within the polyol process, the... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 13, 2019 Category: Chemistry Authors: Luisa Sonntag Source Type: research

Triarylamine-based hydrido-carboxylate rhenium(I) complexes as photosensitizers for dye-sensitized solar cells.
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00856J, PaperLorenzo Veronese, Elsa Quartapelle Procopio, Thomas Moehl, Monica Panigati, Kazuteru Nonomura, Anders Hagfeldt Two new dyes based on dinuclear rhenium complex and (E)-3-(5-(4-(bis(2',4'-dibutoxy-[1,1'-biphenyl]-4-yl)amino)phenyl)thiophen-2-yl)-2-cyanoacrylic acid (namely D35) have been investigated as sensitizers for dye sensitized solar cells (DSSCs). Two different pyridazine ligands have been... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 13, 2019 Category: Chemistry Authors: Lorenzo Veronese Source Type: research

Self-Assembly and Stimuli-Responsive Behaviours of Side-Chain Liquid Crystalline Copolymers: A Dissipative Particle Dynamics Simulation Approach
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00400A, PaperYisheng Lv, Liquan Wang, Fangsheng Wu, Shuting Gong, Jie Wei, Shaoliang Lin We conducted dissipative particle dynamics simulation to explore the self-assembly behaviours of side-chain liquid crystalline copolymers in solvents poor for comb blocks. Our results show that the copolymers are able... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 13, 2019 Category: Chemistry Authors: Yisheng Lv Source Type: research

Electric Charge of Nano Patterned Silica Surfaces
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00706G, PaperHuseyin Gokberk Ozcelik, Murat Barisik The most recent technologies employ nanoscale surface patterning or roughening in order to engineer desired properties on a surface. Electrokinetic properties at the interface of such surfaces and ionic liquids... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 13, 2019 Category: Chemistry Authors: Huseyin Gokberk Ozcelik Source Type: research

A Unified Theory of Weak-Field Coherent Control of the Behavior of a Resonance State
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Alberto Garc ía-Vela A unified weak-field control scheme to modify the two properties that determine the whole behavior of a resonance state, namely the lifetime and the asymptotic fragment distribution produced upon resonance... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 13, 2019 Category: Chemistry Authors: Alberto Garc ía-Vela Source Type: research