Excited States and Excitonic Interactions in Prototypic Polycyclic Aromatic Hydrocarbon Dimers as Models for Graphitic Interaction in Carbon Dots
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00635D, PaperBaimei Shi, Dana Nachtigallova, Adelia Aquino, Francisco B.C. Machado, Hans Lischka The study of electronically excited states of stacked polycyclic aromatic hydrocarbons (PAHs) is of great interest due to promising applications of these compounds as luminescent carbon nanomaterials such as graphene... 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 5, 2019 Category: Chemistry Authors: Baimei Shi Source Type: research

Enhanced thermal transport across a bi-crystalline graphene –polymer interface: an atomistic approach
The objective of this investigation was to elaborate on the influence of grain boundaries on the interfacial thermal conductance between bi-crystalline graphene and polyethylene in a nanocomposite. 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 5, 2019 Category: Chemistry Authors: Akarsh Verma Source Type: research

O2 formation in cold environments
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Marco Pezzella, Markus Meuwly Oxygen recombination in side amorphous solid water. 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 5, 2019 Category: Chemistry Authors: Marco Pezzella Source Type: research

Direct Observation of Intramolecular Charge Transfer State in Epigenetic Nucleobase N6-methyladenine
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00325H, PaperZhongneng Zhou, Xueli Wang, Jinquan Chen, Jianhua Xu N6-methyladenine (6MeAde), the most abundant internal modification in mRNA, is proved to be an important epigenetic biomarker for gene regulation just like 5-methylcytosine in DNA. Very recently, unique UV-induced response... 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 5, 2019 Category: Chemistry Authors: Zhongneng Zhou Source Type: research

Understanding Capacity Fading of LiVO3 Cathode Material by Limiting Cutoff Voltage
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07718E, PaperXifan Fu, Xiangjun Pu, Huiming Wang, Dong Zhao, Guangrong Liu, Dong Zhao, Zhongxue Chen The effects of discharge cutoff voltages on the structural evolutions and electrochemical performances of LiVO3 cathode upon cycling are investigated by electrochemical measurements, electrochemical impedance spectroscopy, ex situ X-ray diffraction,... 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 5, 2019 Category: Chemistry Authors: Xifan Fu Source Type: research

Exhaustive exploration of MgBn (n = 10-20) clusters and their anions
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00201D, PaperYonghong Tian, Donghe Wei, Yuan Yuan Jin, Jorge Barroso, Cheng Lu, Gabriel Merino To understand the effect of magnesium atom doping on boron clusters, here we report the lowest-lying energy structures and electronic properties of neutral and monoanionic magnesium-boron clusters, in which boron... 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 5, 2019 Category: Chemistry Authors: Yonghong Tian Source Type: research

Multiscale time-resolved fluorescence study of a glycogen phosphorylase inhibitor combined with quantum chemistry calculations
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07538G, PaperValentin Maffeis, Konstantinos Mavreas, Filippo Monti, Michael Mamais, Thomas Gustavsson, Evangelia D Chrysina, Dimitra Markovitsi, Thanasis Gimisis, Alessandro Venturini A fluorescence study of N1-( β-D-glucopyranosyl)-N4-[2-acridin-9(10H)-onyl]-cytosine (GLAC), the first fluorescent potent inhibitor of Glycogen Phosphorylase (GP), in neutral aqueous solution, is presented herein. Quantum chemistry (TD-DFT) calculations show the existence of... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Che...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 4, 2019 Category: Chemistry Authors: Valentin Maffeis Source Type: research

Long Rylene Nanoribbons Express Polyacetylene-like Signatures on Their Edges
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00679F, PaperSamara Medina, Sofia Canola, Wangdong Zeng, Francisco Javier Ram írez, José L. Zafra, Fabrizia Negri, Jishan Wu, Juan Casado Cordón Oligorylenes have been the focus of research during the journey toward intrinsically conducting polyrylene. Recently, the description of diradicaloid and tetraradicaloid properties in long oligorylene molecules has revived the old... 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 4, 2019 Category: Chemistry Authors: Samara Medina Source Type: research

Single-atom catalyst of cobalt supported on defective two-dimensional boron nitride material as a promising electrocatalyst for oxygen reduction reaction: A DFT study
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00452A, PaperChaofang Deng, Rongxing He, Wei Shen, Ming Li, Tao Zhang Single-atom catalysts present extraordinary catalytic performance towards various reactions. In this work, the possibility of single Co atom supported by the experimentally available defective two-dimensional boron nitride material (2D –BN) with... 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 4, 2019 Category: Chemistry Authors: Chaofang Deng Source Type: research

Effects of interfacial specific cations and water molarities on AOT micelle-to-vesicle transitions by chemical trapping: the specific ion-pair/hydration model
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP05987J, PaperChangyao Liu, Yuzhao Wang, Yanfei Gao, Yongliang Zhang, Li Zhao, Baocai Xu, Laurence S. Romsted Added salts induce micelle-to-vesicle transitions at specific cation concentrations in Hofmeister order by forming polar headgroup –counterion pairs that release water. 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 4, 2019 Category: Chemistry Authors: Changyao Liu Source Type: research

Structural evolution and electronic properties of CoSin − (n = 3–12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07734G, PaperBin Yang, Xi-Ling Xu, Hong-Guang Xu, Umar Farooq, Wei-Jun Zheng Experimental measurements and theoretical calculations show that CoSi10− has the highest vertical detachment energy among all the CoSin− (n = 3 –12) clusters, implying CoSi10− has special stability. 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 4, 2019 Category: Chemistry Authors: Bin Yang Source Type: research

Role of suppressed oxygen vacancies in the BiFeO3 nanofiller to improve the polar phase and multifunctional performance of poly(vinylidene fluoride)
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07281G, PaperAbhishek Sasmal, Shrabanee Sen, P. Sujatha Devi In the present work, we report the enhanced dielectric, ferroelectric, energy storage and energy harvesting performance of a citrate-gel synthesized Bi1 −xBaxFeO3 (x = 0, 0.05, 0.10) incorporating poly(vinylidene fluoride) (PVDF) matrix. 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 4, 2019 Category: Chemistry Authors: Abhishek Sasmal Source Type: research

Strong selective oxidization on two-dimensional GaN: a first principles study
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00049F, PaperJiabo Chen, Jiaduo Zhu, Jing Ning, Xiaoling Duan, Dong Wang, Jincheng Zhang, Yue Hao Ab initio calculations were performed to investigate the chemical oxidation of two-dimensional (2D) gallium nitride (GaN). 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 4, 2019 Category: Chemistry Authors: Jiabo Chen Source Type: research

Dynamics of proteins confined in non-ionic bicontinuous microemulsions: An FCS study
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP06419A, PaperOliver Wrede, S ören Großkopf, Thorsten Seidel, Thomas Hellweg In our present work we present an approach which allows to confine proteins in structurally nearly identical bicontinuous microemulsions with systematically decreasing water domain size. It is shown that subdiffusive... 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 4, 2019 Category: Chemistry Authors: Oliver Wrede Source Type: research

Direct conversion of carbon nanofibers into diamond nanofibers using nanosecond pulsed laser annealing
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00063A, PaperAnagh Bhaumik, Jagdish Narayan Here, we show the direct conversion of carbon nanofibers (CNFs) into diamond nanofibers (DNFs) by irradiating CNFs with ultrafast ArF nanosecond laser at room temperature and atmospheric pressure. The nanosecond... 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 4, 2019 Category: Chemistry Authors: Anagh Bhaumik Source Type: research

Theory of cyclic voltammetry in random arrays of cylindrical microelectrodes applied to carbon felt electrodes for vanadium redox flow batteries
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00548J, PaperTim Tichter, Dirk Andrae, Jacob Mayer, Jonathan Schneider, Marcus Gebhard, Christina Roth In order to quantitatively investigate the kinetic performance and the pore size distribution of carbon felt electrodes for the application in vanadium redox flow batteries, the theory of cyclic voltammetry... 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 4, 2019 Category: Chemistry Authors: Tim Tichter Source Type: research

Stability and behaviour in aqueous solutions of the anionic cubic silsesquioxane substituted with tetramethylammonium
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Emelie Josefina Nilsson, Marina Huber, G öran Carlström, Olle Soderman, Daniel T Bowron, Karen J Edler, Viveka Alfredsson The aqueous behaviour of the anionic octa-tetramethylammonium substituted cubic silsesquioxane, [N(CH3)4]8[Si8O20], was studied with quantitative29Si-NMR. This molecule partially fragments in aqueous solutions, forming several smaller entities. The most abundant... 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 4, 2019 Category: Chemistry Authors: Emelie Josefina Nilsson Source Type: research

Highly fluorescent triazolopyridine-thiophene D-A-D oligomers for efficient pH sensing in both solution and solid state
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00672A, PaperNannan Jian, Kai Qu, Hua Gu, Lie Zou, Ximei Liu, Faqi Hu, Jingkun Xu, Yan Yu, Baoyang Lu Conjugated fluorophores have been extensively used for fluorescent sensing of various substances in the field of life processes as well as environmental science, due to their noninvasiveness, sensitivity, simplicity and... 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 4, 2019 Category: Chemistry Authors: Nannan Jian Source Type: research

The Potential Application of Black and Blue Phosphorene as Cathode Materials in Rechargeable Aluminum Batteries: a First-principles study
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00453J, PaperXiang Xiao, Mingyong Wang, Jiguo Tu, Shuqiang Jiao Developing a suitable cathode material for rechargeable aluminum-ion batteries (AIBs) has been currently recognized as a key challenge of pushing AIBs from lab-level to industrial application. Herein, detailed density functional... 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 4, 2019 Category: Chemistry Authors: Xiang Xiao Source Type: research

Structural Transformations of Graphene Exposed to Nitrogen Plasma: Quantum Chemical Molecular Dynamics Simulations
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP06159A, PaperSeokjin Moon, Yuh Hijikata, Stephan Irle Nitrogen-doped graphene (N-Graphene) has been intensively studied for tailoring the electronic property of the graphene, because different nitrogen configurations influence the electronic properties of N-Graphene in different ways. However, atomically... 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 4, 2019 Category: Chemistry Authors: Seokjin Moon Source Type: research

An Accurate Measurement of 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. The dipole orientation... 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 4, 2019 Category: Chemistry Authors: Ik Jang Ko Source Type: research

A comparison between hydrogen and halogen bonding: the hypohalous acid –water dimers, HOX⋯H2O (X = F, Cl, Br)
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00422J, PaperMark E. Wolf, Boyi Zhang, Justin M. Turney, Henry F. Schaefer Hypohalous acids (HOX) are a class of molecules that play a key role in the atmospheric seasonal depletion of ozone and have the ability to form both hydrogen and halogen bonds. 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 1, 2019 Category: Chemistry Authors: Mark E. Wolf Source Type: research

Correction: Competitor analysis of functional group H-bond donor and acceptor properties using the Cambridge Structural Database
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.James McKenzie, Richard P. I. Lewis, Christopher A. Hunter 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 1, 2019 Category: Chemistry Authors: James McKenzie Source Type: research

Hysteresis and Its Impact on Characterizing Mechanical Properties of Suspended Monolayer Molybdenum-disulfide Sheets
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07158F, PaperHaosheng Pang, Peng Huang, Weirong Zhuo, Ming-Lin Li, Chenghui Gao, Dan Guo The hysteresis phenomena frequently arises in the two-dimensional (2D) material nanoindentation, which is generally expected to be excluded in characterizing the elastic properties due to the imperfect elastic behaviour. However,... 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 1, 2019 Category: Chemistry Authors: Haosheng Pang Source Type: research

Shape Adaptation of Quinine in Cyclodextrin Cavities: NMR studies
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00590K, PaperJacek Wojcik, Andrzej Ejchart, Michal Nowakowski Complex formation between quinine and natural cyclodextrins (CD) was studied using NMR spectroscopy. The strongest association was observed for complexes of neutral quinine molecule with βCD. Association constants for monokationic... 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 1, 2019 Category: Chemistry Authors: Jacek Wojcik Source Type: research

Two-photon Absorption Properties of BODIPYs-like compounds based on BF2-naphthyridine Complexes
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP06580B, PaperJessica Dipold, Eduardo Romero, Julie Donnelly, Tainara Paulus Calheiro, Helio Gauze Bonacorso, Bernardo Almeida Iglesias, Jonathas Siqueira, Leonardo De Boni, Florencio E. Hernandez, Cleber Renato Mendon ça Boron dipyrromethenes type molecules (BODIPYs) are versatile molecules which have been used for applications ranging from photodynamic therapy to solar cells (DSSC). However, these molecules usually do not present high... 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 1, 2019 Category: Chemistry Authors: Jessica Dipold Source Type: research

Solvation of Zn2+ ion in 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids: a molecular dynamics and X-Ray absorption study
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07773H, PaperMatteo Busato, Paola D'Angelo, Andrea Melchior Molecular dynamics (MD) simulations and X-ray absorption spectroscopy (XAS) have been employed to study the solvation of the Zn2+ ion in the dry [Cnmim][Tf2N] (n = 2, 4; 1-ethyl-3-methylimidazolium and... 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 1, 2019 Category: Chemistry Authors: Matteo Busato Source Type: research

Vacancy Induced Formation of Nanoporous Silicon, Carbon and Silicon Carbide
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP06649C, PaperGeorge Opletal, Baichuan Sun, Timothy Petersen, Salvy P Russo, Amanda S. Barnard Nanoporous semiconductors are used in a range of applications from sensing and gas separation, to photovoltaics, rechargeable batteries, energetic materials and micro electro mechanical systems. In most cases porosity occurs... 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 1, 2019 Category: Chemistry Authors: George Opletal Source Type: research

Endohedral metal-nitride cluster ordering in metallofullerene –NiII(OEP) complexes and crystals: a theoretical study
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00634F, CommunicationVasilii Dubrovin, Li-Hua Gan, Bernd B üchner, Alexey A. Popov, Stanislav M. Avdoshenko The ordering of endohedral clusterfullerenes Sc3N@C80 and YSc2N@C80 co-crystallized with Ni(OEP) and isolated complexes with Ni(OEP) have been investigated theoretically. 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 - February 28, 2019 Category: Chemistry Authors: Vasilii Dubrovin Source Type: research

Theoretical study of single transition metal atom modified MoP as a nitrogen reduction electrocatalyst
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00621D, PaperMiaomiao Han, Guozhong Wang, Haimin Zhang, Huijun Zhao The feasibility of N2 electroreduction to NH3 on different single metal atom modified MoP surfaces has been investigated systematically. 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 - February 28, 2019 Category: Chemistry Authors: Miaomiao Han Source Type: research

The vibrational CD spectra of propylene oxide in liquid xenon: A proof-of-principle CryoVCD study that challenges theory
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00537D, PaperNora M. Kreienborg, Julien Bloino, Tobias Osowski, Corina H. Pollok, Christian Merten Propylene oxide (PO) is one of the smallest chiral molecules and thus the ideal candidate to benchmark both new experimental and theoretical approaches. Previous studies on the fingerprint region 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 - February 28, 2019 Category: Chemistry Authors: Nora M. Kreienborg Source Type: research

A computational study on the electrified Pt(111) surface by the cluster model
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07241H, PaperJian Yang A hemispherical cuboctahedral Pt37 cluster is applied to study NO adsorption and reduction on the Pt(111) surface by using density functional theory. 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 - February 28, 2019 Category: Chemistry Authors: Jian Yang Source Type: research

Spin Density Transfer from Guest to Host in Endohedral Heterofullerene Dimers
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00442D, PaperVinit Pundir, C.N. Ramachandran The endohedral heterofullerenes (B@C59B)2, (B@C59N)2, (N@C59B)2 and (B@C59N-N@C59B) are investigated using dispersion corrected density functional theory. Several spin states of the complexes are considered and their stable spin states are... 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 - February 28, 2019 Category: Chemistry Authors: Vinit Pundir Source Type: research

Effect of Exchange-Correlation Functional on the Synchronicity/Nonsynchronicity in Bond Formation in Diels-Alder Reactions: A Reaction Force Constant Analysis
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP02284D, PaperDiana Yepes, Joel Valenzuela, Jorge Ignacio Mart ínez-Araya, Patrica Perez, Pablo Jaque In this paper, we assess the performance of 24 density functional theory (DFT) based methods classified into 5 categories (GGA, MGGA, HGGA, HMGGA and DHGGA) in predicting reaction energetics, transition... 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 - February 28, 2019 Category: Chemistry Authors: Diana Yepes Source Type: research

Fast Nos é–Hoover thermostat: molecular dynamics in quasi-thermodynamic equilibrium
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Dominik Sidler, Sereina Riniker An extension of the Nos é–Hoover thermostat equation for molecular dynamics (MD) simulation is introduced, which perturbs fast degrees of freedom out of canonical equilibrium, while preserving the average temperature of the system. 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 - February 27, 2019 Category: Chemistry Authors: Dominik Sidler Source Type: research

Excitation of singlet –triplet coherences in pairs of nearly-equivalent spins
We present approaches for an efficient excitation of singlet –triplet coherences in pairs of nearly-equivalent spins. 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 - February 27, 2019 Category: Chemistry Authors: Kirill F. Sheberstov Source Type: research

Uncommon first universality of conductivity in superprotonic (NH4)3H(SeO4)2 single crystals
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07513A, PaperPawe ł Ławniczak, Maria Zdanowska-Frączek, Łukasz Lindner, Antoni Pawłowski The proton conducting crystal (NH4)3H(SeO4)2 is examined to check whether the first universality of conductivity spectra is sensitive to subtle changes in the crystal structure and proton dynamics caused by external pressure. 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 - February 27, 2019 Category: Chemistry Authors: Pawe ł Ławniczak Source Type: research

Theoretical Studies of Hydrogen Abstraction from H2X and CH3XH (X=O, S) by Trichloromethyl Radical
In this study, the mechanistic... 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 - February 27, 2019 Category: Chemistry Authors: Jagannath Pal Source Type: research

DEER distance measurements on trityl/trityl and Gd(III)/trityl labelled proteins
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07249C, PaperAngeliki Giannoulis, Yin Yang, Yan-Jun Gong, Xiaoli Tan, Akiva Feintuch, Raanan Carmieli, Thorsten Bahrenberg, Yangping Liu, Xun-Cheng Su, Daniella Goldfarb Triarylmethyl (TAM or trityl) radicals are becoming important for measuring distances in proteins and nucleic acids. Here, we report on a new trityl spin label CT02MA, which conjugates 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 - February 27, 2019 Category: Chemistry Authors: Angeliki Giannoulis Source Type: research

Design of a structure-based model for protein folding from flexible conformations
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00168A, PaperAna M. Rubio, Antonio Rey The use of coarse-grained models is important in many fields, especially those which use computer simulation to analyze large systems in processes that span long-time scales, as it happens in... 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 - February 27, 2019 Category: Chemistry Authors: Ana M. Rubio Source Type: research

Temperature dependence of the cooperative out-of-equilibrium elastic switching in a spin-crossover material
We present a study of a molecular material, [Fe$^{III}$(3-MeO-SalEen)$_{2}$]PF$_{6}$, undergoing cooperative reversible photo-induced transition between low-spin state and high-spin. By using temporally multiscale pump-probe laser spectroscopy, we explore the key... 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 - February 27, 2019 Category: Chemistry Authors: Roman Bertoni Source Type: research

Tetrel Bond and Conformational Equilibria in the Formamide – CO2 Complex: A Rotational Study
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00055K, PaperShuang Gao, Daniel A Obenchain, Juncheng Lei, Gang Feng, Sven Herbers, Qian Gou, Jens-Uwe Grabow The rotational spectra of the complex formamide-CO2 have been measured and assigned by pulsed jet Fourier transform microwave spectroscopy. Two isomers of the complex have been detected where C ···O tetrel... 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 - February 27, 2019 Category: Chemistry Authors: Shuang Gao Source Type: research

Tuning the magnetic properties of beryllium chains
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07159D, PaperStefano Battaglia, Noelia Faginas-Lago, Thierry Leininger, Stefano Evangelisti In this work we explore the effect of confining beryllium chains inside carbon nanotubes. 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 - February 27, 2019 Category: Chemistry Authors: Stefano Battaglia Source Type: research

Density functional theory prediction of Mg3N2 as a high-performance anode material for Li-ion batteries
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07398H, PaperLixin Xiong, Junping Hu, Shicheng Yu, Musheng Wu, B. Xu, C. Y. Ouyang Two dimensional (2D) materials have greatly potential applications in energy storage due to their unique structural characters. Here we propose for the first time a density functional theory study into... 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 - February 27, 2019 Category: Chemistry Authors: Lixin Xiong Source Type: research

Tuning oxygen electrocatalysis via strain on LaNiO3(001)
Phys. Chem. Chem. Phys., 2019,21,4738-4745 DOI: 10.1039/C8CP02405G, PaperSimuck F. Yuk, Valentino R. Cooper Theoretical insights into the influence of strain on the mechanisms of the oxygen evolution and oxygen reduction reactions on LaNiO3(001). 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 - February 27, 2019 Category: Chemistry Authors: Simuck F. Yuk Source Type: research

Unraveling the highest oxidation states of actinides in solid-state compounds with a particular focus on plutonium
Phys. Chem. Chem. Phys., 2019,21,4732-4737 DOI: 10.1039/C8CP05990J, PaperBingyun Ao, Haiyan Lu, Zhenfei Yang, Ruizhi Qiu, Shu-Xian Hu The nature and extent of the highest oxidation states (HOSs) in solid-state actinide compounds are still unexplored compared with those of small molecules, and there is burgeoning interest in studying the actinide –ligand bonding nature in the condensed state. 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 - February 27, 2019 Category: Chemistry Authors: Bingyun Ao Source Type: research

A genomic characterisation of monometallic nanoparticles
Phys. Chem. Chem. Phys., 2019,21,4888-4898 DOI: 10.1039/C8CP05720F, PaperKevin Rossi, Gian Giacomo Asara, Francesca Baletto A “genomic” description of monometallic nanoparticles could help to design more efficient nanocatalysts. 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 - February 27, 2019 Category: Chemistry Authors: Kevin Rossi Source Type: research

Substituent Effects in the So-Called Cation …Π Interaction of Benzene and its Boron-Nitrogen Doped Analogues: Overlooked Role of σ-Skeleton
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP04962A, PaperSirous Yourdkhani, Micha ł Chojecki, Tatiana Korona Despite massive efforts to pinpoint the substituent effects in the so-called cation …π systems, no consensus has been yet reached on how substituents exercise their effects in the interaction of 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 - February 27, 2019 Category: Chemistry Authors: Sirous Yourdkhani Source Type: research

Revisiting the reaction energetics of CH3O • + O2 ( 3Σ − ) reaction: Crucial role of post-CCSD(T) corrections
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07536K, PaperSubhasish Mallick, Amit Kumar, Pradeep kumar The CH 3 O • + O 2 reaction has been studied by means of high level ab initio calculations to predict the reaction energy and barrier height in its... 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 - February 27, 2019 Category: Chemistry Authors: Subhasish Mallick Source Type: research

Prediction of intrinsic two dimensional ferromagnetism realize quantum anomalous Hall effect
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07781A, PaperPing Li Recently, the discovery of intriguing properties in intrinsic two dimensional ferromagnetism has spurred huge interest in investigating their applications in spintronics. Here, we predict that the monolayer of FeX3 (X=... 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 - February 27, 2019 Category: Chemistry Authors: Ping Li Source Type: research