Double-well potential energy surface in the interaction between h-BN and Ni(111)
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07880G, PaperJorge Ontaneda, Francesc Vi ñes, Francesc Illas, Ricardo Grau-Crespo Density functional theory calculations with non-local correlation functionals, properly accounting for dispersion forces, predict the presence of two minima in the interaction energy between h-BN and Ni(111). These can be... 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: Jorge Ontaneda Source Type: research

Bilayer Phosphorene Under High Pressure: In Situ Raman Spectroscopy
In this study, bilayer phosphorene samples were subjected to high pressure using a Diamond Anvil Cell (DAC) and their vibrational properties were studied via in situ Raman spectroscopy. Systematic shifting... 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: Meysam Akhtar Source Type: research

Development of a potential energy surface for the O3--Ar system: Rovibrational states of the complex
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP01044K, PaperSangeeta Sur, Ernesto Quintas-S ánchez, Steve A Ndengué, Richard Dawes The cycle of formation and destruction of ozone is an important process in the atmosphere. A key step in the formation process is the stabilization of a metastable ozone molecule,... 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: Sangeeta Sur Source Type: research

Rydberg state mediated multiphoton ionization of ( η7-C7H7)(η5-C5H5)Cr: DFT-supported experimental insights into molecular and electronic structures of excited sandwich complexes
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00888H, PaperSergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Lyubov' Kalakutskaya, Marco Fuss, Holger Braunschweig, Wen Bih Tzeng The resonance-enhanced multiphoton ionization (REMPI) of a mixed sandwich complex has been achieved for the first time when exciting ( η7-C7H7)( η5-C5H5)Cr via the Rydberg 4pz state. The REMPI spectrum is indicative... 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: Sergey Yu. Ketkov Source Type: research

Tuning the work function of the silicene/4 ×4 Ag(111) surface
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00424F, PaperPatrick Taylor, Dale A Osborne, Sherif Abdulkader Tawfik, Tetsuya Morishita, Michelle Jeanette Sapountzis Spencer Silicene, the silicon analog of graphene, is an atomically thin two-dimensional material with promising applications in gas sensing, storage and as components in modern electronic devices. Silicene expitaxially grown on... 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: Patrick Taylor Source Type: research

Structural and Magnetic Studies of KOsO4, a 5d1 quantum magnet oxide
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00448C, CommunicationSean Injac, Alexander Kah Liem Yuen, Maxim Avdeev, Fabio Orlandi, Brendan J. Kennedy The quantum magnet KOsO4 has been characterized by a combination of X-ray and neutron diffraction techniques. The tetrahedrally coordinated Os7+ 5d1 S = ½ cations were determined to order antiferromagnetically... 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: Sean Injac Source Type: research

Molecular design of ionic liquids as novel nonmetallic catalysts used in acetylene hydrochlorination reaction
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP01151J, PaperYao Nian, Jinli Zhang, Xiaoyan Li, Yan Wang, Wei Li, Pewee Datoo Kolubah, You Han Theoretical prediction of catalytic performance is crucial to the rational design of novel catalysts. In this work, the density functional theory (DFT) simulations have been carried out to predict 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: Yao Nian Source Type: research

Can the pathway of stepwise nucleation be predicted and controlled?
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00822E, PaperTian Hui Zhang, Zhi Chao Zhang, Jing Sheng Cao, Xiang-Yang Liu Predicting the critical nucleus size and the nucleation barrier is of central importance in controlling the dynamics of nucleation. However, as the nucleation of crystal involves intermediate states, the prediction... 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: Tian Hui Zhang Source Type: research

Electronic and structural features of octa-coordinated yttrium –ammonia complexes: the first neutral solvated electron precursor with eight ligands and three outer electrons
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07663D, PaperNuno M. S. Almeida, Evangelos Miliordos The neutral and charged yttrium metal –ammonia complexes, [Y(NH3)8]0, ±, are investigated quantum mechanically. It is shown that all of them bear a [Y(NH3)8]3+ core with two, three or four peripheral electrons. 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 12, 2019 Category: Chemistry Authors: Nuno M. S. Almeida Source Type: research

Infrared photodissociation spectroscopic investigation of TMO(CO)n+ (TM = Sc, Y, La): testing the 18-electron rule
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07748G, PaperYinjuan Chen, Ke Xin, Jiaye Jin, Wei Li, Qiang Wang, Xuefeng Wang, Guanjun Wang Gaseous TMO(CO)n+ (TM = Sc, Y, La) complex cations preparedvia laser vaporization were mass-selected and studied by infrared photodissociation spectroscopy in the C –O stretching frequency region. 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 12, 2019 Category: Chemistry Authors: Yinjuan Chen Source Type: research

Long rylene nanoribbons express polyacetylene-like signatures at their edges
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00679F, PaperSamara Medina Rivero, Sofia Canola, Wangdong Zeng, Francisco J. Ram írez, José L. Zafra, Jishan Wu, Fabrizia Negri, Juan Casado Raman spectroscopy shows the transformation of the electronic shapes of oligorylenes from short oligorylenes with overall aromatic structures into long ones bearingcis-polyacetylenic forms at the armchair edges and diradicaloid/multiradical shapes in the zig-zag parts. 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...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 12, 2019 Category: Chemistry Authors: Samara Medina Rivero Source Type: research

Dynamics of proteins confined in non-ionic bicontinuous microemulsions: a FCS study
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP06419A, PaperOliver Wrede, S ören Großkopf, Thorsten Seidel, Thomas Hellweg In our present work we confine fluorescent proteins and a fluorescent dye in structurally nearly identical bicontinuous microemulsions allowing to control confinement by systematically decreasing the water domain size. In this way the transition towards sub-diffusional transport is revealed. 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...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 12, 2019 Category: Chemistry Authors: Oliver Wrede Source Type: research

Enhanced photocatalysis for water splitting in layered tin chalcogenides with high carrier mobility
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00088G, PaperXiaoteng Li, Xi Zuo, Xinxin Jiang, Dongmei Li, Bin Cui, Desheng Liu Due to the proper band gaps (between 1.40 eV and 2.34 eV), the newly fabricated tin monochalcogenides (SnX, X = S, Se) and dichalcogenides SnX2, whose monolayer formation energies 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 - March 12, 2019 Category: Chemistry Authors: Xiaoteng Li Source Type: research

New insights into the dissociation dynamics of methylated anilines
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Neil C. Cole-Filipiak, Vasilios G. Stavros Combined time-resolved photoelectron spectroscopy and photofragment imaging supports a possible valence-to-Rydberg decay mechanism in methylated anilines. 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 12, 2019 Category: Chemistry Authors: Neil C. Cole-Filipiak Source Type: research

Complete photodissociation dynamics of CF2I2 in solution
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00507B, PaperSeongchul Park, Juhyang Shin, Hojeong Yoon, Youngshang Pak, Manho Lim Photodissociation dynamics of CF2I2 in cyclohexane was evaluated by probing the C −F stretching mode over a wide time range after ultraviolet excitation using femtosecond infrared spectroscopy. After the ultrafast (
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 12, 2019 Category: Chemistry Authors: Seongchul Park Source Type: research

Mechanisms of Phase Separation in Temperature −Responsive Acidic Aqueous Biphasic Systems
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07750A, PaperNicolas Schaeffer, German Perez-Sanchez, Helena Passos, Jos é R. B. Gomes, Nicolas Papaiconomou, Joao A. P. Coutinho The temperature responsive solubility of ionic liquids with ‘bulky’ polar regions, such as tributyltetradecyl phosphonium chloride [P44414]Cl, in acidic aqueous solutions, is elucidated through a combined experimental and computational approach.... 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 12, 2019 Category: Chemistry Authors: Nicolas Schaeffer Source Type: research

The effect of Fe vacancies and Cu adhesion on the magnetic properties of Fe3GeTe2
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00151D, PaperJia Liu, Anping Wang, kaisong Pu, Shaozheng Zhang, Jianhui Yang, Terence Musho, Liang Chen Fe3GeTe2 is a promising two-dimensional magnetic material with a high Curie temperature, which can be separated into monolayers. Using the first principles method, the effect of both Fe vacancies 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 12, 2019 Category: Chemistry Authors: Jia Liu Source Type: research

What Accounts for the Color Purity of Tetradentate Pt Complexes ? A Computational Analysis
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00819E, PaperWanlin Cai, Huize Zhang, Xi Yan, Anchong Zhao, Rongxing He, Ming Li, Qingxi Meng, Wei Shen In order to improve the textures of human visual perception and broaden the range of certain optical applications, many phosphorescent complexes exhibiting narrow emission spectra were prepared through a reasonable... 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 12, 2019 Category: Chemistry Authors: Wanlin Cai Source Type: research

Optical properties of aluminum intercalated magnesium nanoparticle square array: a computational study
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00867E, PaperJunais Habeeb Mokkath Magnesium nanostructures have recently emerged as a vivid and amazing plasmonic material. 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 12, 2019 Category: Chemistry Authors: Junais Habeeb Mokkath Source Type: research

Tuning cavitation and crazing behavior of polymer nanocomposite glasses containing bimodal grafted nanoparticles at nanoparticle/polymer interface
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00208A, PaperRui Shi, Hu-Jun Qian, Zhong-Yuan Lu It is well accepted that adding nanoparticles (NPs) into polymer matrices can dramatically alter the mechanical properties of the material, where properties at NP/polymer interface play a vital role. 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 12, 2019 Category: Chemistry Authors: Rui Shi Source Type: research

Quantum State-to-State Study for (H − (D−),HD) collisions on two Potential Energy Surfaces
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07824F, PaperXiaohu He, Wenliang Li, Huiyan Meng, Chuan-liang Li, Guqing Guo, Xuanbing Qiu, Jilin Wei Quantum time-dependent wave-packet calculations have been carried out to explore the state-to-state dynamics of the ion-molecule (H− (D−),HD) collisions on two accurate ab initio potential energy surfaces in the collision... 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 12, 2019 Category: Chemistry Authors: Xiaohu He Source Type: research

Homogeneous Silver Colloidal Substrates Optimal for Metal-Enhanced Fluorescence
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00585D, PaperDaedu Lee, Jaebeom Lee, Junghyun Song, Myungsam Jen, Yoonsoo Pang Homogeneous silver colloidal films (SCFs) composed of the silver nanoparticles of 67-193 nm in diameter were synthesized by a seeded growth method as the substrates for metal-enhanced fluorescence (MEF). 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 12, 2019 Category: Chemistry Authors: Daedu Lee Source Type: research

Reliability of HF/IQA, B3LYP/IQA, and MP2/IQA data in interpreting the nature and strength of interactions
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00243J, PaperIgnacy Cukrowski Using CCSD/BBC1/IQA as a reference to describe interactions in glycol conformers, including O4 ⋯H6 and O3⋯O4 interactions, B3LYP/IQA data produced an exact qualitative picture and exceptionally reliable IQA energy changes, resulting in a perfectly comparable FAMSEC-based quantitative interpretation. 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 11, 2019 Category: Chemistry Authors: Ignacy Cukrowski Source Type: research

Role of direct and inverted undoped spiro-OMeTAD –perovskite architectures in determining solar cells performances: an investigation via electrical impedance spectroscopy
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00564A, PaperMarianna Ambrico, Paolo F. Ambrico, Luisa De Marco, Rosabianca Iacobellis, Arianna D ’Abramo, Teresa Ligonzo Spiro-OMeTAD/perovskite direct and inverse structure architectures ’ influence on the performance of solar cells are elucidatedvia the analysis of the structure impedance response. 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 11, 2019 Category: Chemistry Authors: Marianna Ambrico Source Type: research

Experimental and theoretical 2p core-level spectra of size-selected gas-phase aluminum and silicon cluster cations: chemical shifts, geometric structure, and coordination-dependent screening
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Michael Walter, Marlene Vogel, Vicente Zamudio-Bayer, Rebecka Lindblad, Thomas Reichenbach, Konstantin Hirsch, Andreas Langenberg, Jochen Rittmann, Alexander Kulesza, Roland Mitri ć, Michael Moseler, Thomas Möller, Bernd von Issendorff, J. Tobias Lau 2p binding energies of size-selected clusters reveal bonding motifs and help to assign new ground state geometries. 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....
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 11, 2019 Category: Chemistry Authors: Michael Walter Source Type: research

Computational analysis of non-heme iron –oxo formation by direct NO release in nitrite reduction
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00370C, PaperJian Wang, Yuan-yuan Zhao, Po-Heng Lee, Kechen Wu The conversion of Fe(II) → Fe(III) –O was depicted for the formation of [N(afaCy)3FeO]+ with three (Fe)O ⋯H–N 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 11, 2019 Category: Chemistry Authors: Jian Wang Source Type: research

Prediction of intrinsic two dimensional ferromagnetism realized quantum anomalous Hall effect
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07781A, PaperPing Li The monolayer of FeX3 (X = Cl, Br, I) possesses a quantum anomalous Hall insulating phase generated by the honeycomb lattice of iron atoms. 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 11, 2019 Category: Chemistry Authors: Ping Li Source Type: research

Two-photon absorption properties of BODIPY-like compounds based on BF2 –naphthyridine complexes
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP06580B, PaperJessica Dipold, Eduardo E. Romero, Julie Donnelly, Tainara P. Calheiro, Helio G. Bonacorso, Bernardo A. Iglesias, Jonathas P. Siqueira, Florencio E. Hernandez, Leonardo De Boni, Cleber R. Mendonca High two-photon absorption cross-sections of BODIPY-like compounds were obtained for simple structures. 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 11, 2019 Category: Chemistry Authors: Jessica Dipold Source Type: research

Following local light-induced structure changes and dynamics of the photoreceptor PYP with the thiocyanate IR label
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP05399E, PaperLarissa Blankenburg, Lea Schroeder, Florian Habenstein, Bartosz B łasiak, Tilman Kottke, Jens Bredenbeck Steady-state and time-resolved FT-IR spectroscopy of site-specifically incorporated –SCN labels reveals local structure changes and kinetics of PYP after photo-excitation. 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 11, 2019 Category: Chemistry Authors: Larissa Blankenburg Source Type: research

Computational microscopy study of the granular structure and pH dependence of PEDOT:PSS
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Mohsen Modarresi, Juan Felipe Franco-Gonzalez, Igor Zozoulenko A coarse grained molecular dynamics simulation for the morphology of PEDOT:PSS at different pH. 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 11, 2019 Category: Chemistry Authors: Mohsen Modarresi Source Type: research

Depth-dependent electronic band structure at the Au/CH3NH3PbI3 −xClx junction
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00834A, PaperMyung Joo Cha, Yu Jung Park, Jung Hwa Seo, Bright Walker The electronic properties of the interface between Au and the lead halide perovskite (CH3NH3PbI3 −xClx) were investigated by ultraviolet photoelectron spectroscopy (UPS) and X-ray photoemission spectroscopy (XPS). 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 11, 2019 Category: Chemistry Authors: Myung Joo Cha Source Type: research

Plasmon-Mediated Chemical Transformation from Alkane to Alkene on Silver Nanoparticle Array under 532 nm Excitation
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00129H, PaperYuki Takeuchi, Tetsuya Fujita, Nobuyuki Takeyasu Surface-enhanced Raman scattering (SERS) spectra of organic compounds, para-methylthiophenol (p-MT), decylamine and 1-butanethiol (1-BT), were measured using a two-dimensional silver nanoparticle array at 532 nm excitation. Forp-MT, it was... 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 11, 2019 Category: Chemistry Authors: Yuki Takeuchi Source Type: research

Absorption Shifts of Diastereotopically Ligated Chlorophyll Dimers of Photosystem I
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Carl-Mikael Suomivuori, Heike Fliegl, Evgeni B Starikov, Teodor Balaban, Ville Kaila, Dage Sundholm The light-harvesting chlorophyll (Chl) molecules of photosynthetic systems form the basis for light-driven energy conversion. In biological environments, the Chl chromophores occur in two distinct diastereotopic configurations, where the α... 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 11, 2019 Category: Chemistry Authors: Carl-Mikael Suomivuori Source Type: research

Single-Particle Correlation Study: Chemical Interface Damping Induced by Biotinylated Proteins with Sulfur in Plasmonic Gold Nanorods
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP01049A, PaperSeong Woo Moon, Ji Won Ha Plasmonic gold nanoparticles can be an efficient source of hot electrons that can transfer to adsorbed molecules for photochemistry, followed by the broadening of the homogeneous localized surface plasmon 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 11, 2019 Category: Chemistry Authors: Seong Woo Moon Source Type: research

Thermodynamics and the Potential Energy Landscape: Case Study of Small Water Clusters
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00474B, PaperJordan Dorrell, Livia Bartok-Partay We investigated the structure and the thermodynamic properties of small water clusters with the nested sampling computational technique, using two different water models, the coarse-grained mW (up to 25 molecules)... 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 11, 2019 Category: Chemistry Authors: Jordan Dorrell Source Type: research

Magnetically induced current density in triple-layered beryllium-boron clusters
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00541B, PaperSladjana Djordjevic, Slavko Radenkovi ć Magnetically induced current densities were used to examine the aromatic character of two charged Be-B clusters, Be6B102- (1) and Be6B11- (2). The current densities were computed by means 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 - March 11, 2019 Category: Chemistry Authors: Sladjana Djordjevic Source Type: research

Acetaldehyde polymerization on Co(0001): The role of CO
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00441F, PaperJun Chen, Qing Guo, Jiawei Wu, Dongxu Dai, Maodu Chen, Xueming Yang The adsorption and polymerization of acetaldehyde (CH3CHO) have been investigated on the clean and CO pre-covered Co(0001) surfaces using temperature programmed desorption (TPD) method. On the clean Co(0001) surface, CH3CHO... 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 11, 2019 Category: Chemistry Authors: Jun Chen Source Type: research

Non-radiative decay of an eumelanin monomer: to be or not to be planar
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00246D, PaperPaulami Ghosh, Debashree Ghosh The planar and nonplanar non-radiative decay channels of eumelanin monomer. 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 11, 2019 Category: Chemistry Authors: Paulami Ghosh Source Type: research

An Insight Into The Halogen-Bond Nature Of Noble Gas-Chlorine Systems By Molecular Beam Scattering Experiments, Ab-Initio Calculations And Charge Displacement Analysis
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00300B, PaperFrancesca Nunzi, Diego Cesario, Leonardo Belpassi, Francesco Tarantelli, Luiz Fernando Roncaratti, Stefano Falcinelli, David Cappelletti, Fernando Pirani We have carried out molecular-beam scattering experiments and high-level ab initio investigations on the potential energy surfaces of the series of noble-gas —Cl2 adducts. These have permitted to construct a simple,... 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 11, 2019 Category: Chemistry Authors: Francesca Nunzi Source Type: research

Low linear energy transfer radiolysis of supercritical water at 400 °C: In situ generation of ultrafast, transient, density-dependent “acid spikes”
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00790C, PaperMd Mohsin Patwary, Vanaja Kanike, Sunuchakan Sanguanmith, Jintana Meesungnoen, Muhammad Mainul Islam, Jean-Paul Jay-Gerin There is growing interest in the radiation chemistry of supercritical water (SCW), as its use as a coolant in a nuclear reactor (Generation IV) is the logical evolution 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 - March 11, 2019 Category: Chemistry Authors: Md Mohsin Patwary Source Type: research

BAR-based multi-dimensional nonequilibrium pulling for indirect construction of a QM/MM free energy landscape
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07012A, PaperXiaohui Wang, Qiaole He, Zhaoxi Sun Construction of free energy landscapes at the quantum mechanics (QM) level is computationally demanding. 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 11, 2019 Category: Chemistry Authors: Xiaohui Wang Source Type: research

Resolution of mixed dyes by in situ near infrared (NIR) spectroelectrochemistry
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C9CP00484J, CommunicationDavid Ib áñez, Alejandro Pérez-Junquera, María Begoña González-García, David Hernández-Santos, Pablo Fanjul-Bolado In situ NIR spectroelectrochemistry is a powerful technique for the resolution of mixtures, it allows to determine the composition of mixtures of molecules with similar structures. 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 9, 2019 Category: Chemistry Authors: David Ib áñez Source Type: research

Quantum State Control on Chemical Reactivity of Transition Metal Vanadium Cation in Carbon Dioxide Activation
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00575G, PaperYih Chung Chang, Yuntao Xu, Cheuk-Yiu Ng By combining a newly developed two-color laser pulsed field ionization-photoion (PFI-PI) method and a double-quadrupole-double-octopole (DQDO) mass spectrometer, we have investigated the integral cross sections ( σ’s) of the vanadium cation... 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 9, 2019 Category: Chemistry Authors: Yih Chung Chang Source Type: research

Identification of the Criegee intermediate reaction network in ethylene ozonolysis: Impact on energy conversion strategies and atmospheric chemistry
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00473D, PaperAric Rousso, Nils Hansen, Ahren Jasper, Yiguang Ju The reaction network of the simplest Criegee Intermediate (CI) CH2OO has been studied experimentally during the ozonolysis of ethylene. The results provide valuable information about plasma- and ozone-assisted combustion processes... 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 9, 2019 Category: Chemistry Authors: Aric Rousso Source Type: research

Precise controlling interlayer spacing between graphene sheets by hydrated cations
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07837H, PaperYizhou Yang, Liuhua Mu, Liang Chen, Guosheng Shi, Haiping Fang Graphene and its derivatives (such as graphene oxide, GO) are candidate two-dimensional materials for making separation membranes. One challenge is to achieve selective permeability, which might be achieved in these... 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 9, 2019 Category: Chemistry Authors: Yizhou Yang Source Type: research

Microstructure evolution and kinetics of B-site nanoparticles exsolution from A-site deficient perovskite surface: A phase-field modeling and simulation study
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07883A, PaperGuang Jiang, Fuyao Yan, Shuaibin Wan, Yanxiang Zhang, Mufu Yan Segregation-exsolution of B-site catalytic dopants from A-site-deficient perovskite (A1-xBO3- δ) surface as nanoparticles is being actively used in recent years to promote the activity and durability towards efficient fuel oxidation 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 9, 2019 Category: Chemistry Authors: Guang Jiang Source Type: research

Revisiting the reaction energetics of the CH3O ˙ + O2 (3Σ−) reaction: the crucial role of post-CCSD(T) corrections
Phys. Chem. Chem. Phys., 2019, Advance Article DOI: 10.1039/C8CP07536K, PaperSubhasish Mallick, Amit Kumar, Pradeep Kumar The CH3O ˙ + O2 reaction has been studied by means of high levelab initio calculations to predict the reaction energy and barrier height with chemical accuracy. 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 8, 2019 Category: Chemistry Authors: Subhasish Mallick Source Type: research

Theoretical Study on the Light-emitting Mechanism of Circularly Polarized Luminescence Molecules with both Thermally Activated Delayed Fluorescence and Aggregation Induced Emission
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP00402E, PaperXiu Yin, Jianzhong Fan, Jie Liu, Lei Cai, Hao Sun, Yuping Sun, Chuankui Wang, Lili Lin Circularly polarized luminescence molecules with both thermally activated delayed fluorescence (TADF) and aggregation induced emission (AIE) has been reported recently and they are thought as potential candidates for circular polarized... 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 8, 2019 Category: Chemistry Authors: Xiu Yin Source Type: research

Transition-metal solvated-electron precursors: Diffuse and 3d electrons in V(NH3)60, ±
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C8CP07420H, PaperNuno M. S. Almeida, Filip Pawlowski, J.Vincent Orti, Evangelos Miliordos Ground and excited electronic states of V(NH3)60, ± complexes, investigated with ab initio electronic structure theory, consist of a V(NH3)62+ core with up to three electrons distributed over its periphery. This... 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 8, 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, Accepted Manuscript DOI: 10.1039/C8CP07761D, PaperLei Wang, Wei Pan, Wen-Xin Hu, Deyan Sun Using first-principles calculations, we studied the influence of in-plane strain on the electronic properties of the polar LaAlO3/SrTiO3 (LAO/STO) (110) superlattice. We propose that alternate positively (n-type) and negatively (p-type)... 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 8, 2019 Category: Chemistry Authors: Lei Wang Source Type: research