Archive for the ‘Themed Issue’ Category

Frontiers in molecular simulation of solvated ions, molecules and interfaces PCCP themed issue now online and free to access

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Frontiers in molecular simulation of solvated ions, molecules and interfaces is now online and articles in the collection are free to access until the end of August 2020.

Predictive molecular simulation of condensed matter at finite temperature has come a long way from the first practical implementations of ab-initio or Car-Parrinello molecular dynamics thirty years ago.

Guest Edited by Professor Jochen Blumberger, Professor Marie-Pierre Gaigeot, Professor Marialore Sulpizi and Professor Rodolphe Vuilleumier, this themed issue provides a representative snapshot of latest and upcoming techniques and their applications at the forefront of this research area with a specific focus on the simulation of solvated ions, molecules and interfaces.

Read the collection online
It includes:

Editorial
Frontiers in molecular simulation of solvated ions, molecules and interfaces
Jochen Blumberger, Marie-Pierre Gaigeot, Marialore Sulpizi and Rodolphe Vuilleumier
Phys. Chem. Chem. Phys., 2020, 22, 10393-10396. DOI: 10.1039/D0CP90091E

Perspective
Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences
Hossam Elgabarty and Thomas D. Kühne
Phys. Chem. Chem. Phys., 2020, 22, 10397-10411. DOI: 10.1039/C9CP06960G

Perspective
DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges
Kevin Leung
Phys. Chem. Chem. Phys., 2020, 22, 10412-10425. DOI: 10.1039/C9CP06485K

Communication
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
Yunqi Shao, Matti Hellström, Are Yllö, Jonas Mindemark, Kersti Hermansson, Jörg Behler and Chao Zhang
Phys. Chem. Chem. Phys., 2020, 22, 10426-10430. DOI: 10.1039/C9CP06479F

Paper
Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes
Beatrix M. Bold, Monja Sokolov, Sayan Maity, Marius Wanko, Philipp M. Dohmen, Julian J. Kranz, Ulrich Kleinekathöfer, Sebastian Höfener and Marcus Elstner
Phys. Chem. Chem. Phys., 2020, 22, 10500-10518. DOI: 10.1039/C9CP05753F

Paper
Raman spectrum and polarizability of liquid water from deep neural networks
Grace M. Sommers, Marcos F. Calegari Andrade, Linfeng Zhang, Han Wang and Roberto Car
Phys. Chem. Chem. Phys., 2020, 22, 10592-10602. DOI: 10.1039/D0CP01893G

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed issue of PCCP.

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Announcing Quantum Computing and Quantum Information Storage themed collection

We are excited to announce an upcoming themed collection in Physical Chemistry Chemical Physics (PCCP) on Quantum Computing and Quantum Information Storage with Guest Editors

John Doyle
Harvard University, USA
Anna Krylov (Associate Editor, PCCP)
University of Southern California, USA
Kang-Kuen Ni
Harvard University, USA

Quantum computing and information storage promise to revolutionize our information technology. Some basic theory of quantum computing has been established over the past two decades and researchers are on the cusp of quantum supremacy for truly useful systems. Yet, for quantum computing to become a reality we need to find a practical physical platform for realizing qubits with enough fidelity and depth to solve important problems. At present it is not clear what platform will succeed at this.

Molecules are a relative newcomer to the field (apart from the initial molecular NMR qubits that energized the field), but the power of such systems is easy to recognize with a myriad of internal quantum states and dipole coupling for quantum processing. The key goals are the ability to prepare, control, manipulate, and interrogate specific quantum states of interacting qubits, control their interactions and thus program an array of qubits. The current status quo in this field is reminiscent of the dawn of the first quantum revolution (which brought us GPS, MRI, and other amazing technologies): fundamental physics tells us that there are grounds for a powerful and transformative technology and informs us of what needs to be done to realize it, but the actual work and, consequently, the success of the entire endeavour is in the hands of scientists, who must find the right platform for qubits and the right physical tools to control them.

This topical collection will highlight physical chemistry/chemical physics aspects of quantum computing and quantum information storage and will welcome contributions from experimental and theoretical communities working on atomic, molecular, and optical aspects of emerging quantum information technology. Contributions focusing on application of quantum computing to physical problems are also welcome.

We welcome contributions of articles for this the collection including Communications, Full Papers and Perspectives. Please see our Author Guidelines for further information.

Deadline for submissions: 30 July 2020

Articles can be submitted via our website: mc.manuscriptcentral.com/pccp. Please mention on submission that your manuscript is intended for this themed collection.

All articles will be subject to our fair and impartial peer-review process in the normal way. Accepted articles will be published online in a citeable form as soon as they are ready.

Please contact the Editorial Office with any questions you may have.

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XFELs: cutting edge X-ray light for chemical and material sciences PCCP themed issue now online and free to access

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue XFELs: cutting edge X-ray light for chemical and material sciences is now online and free to access until the end of May 2020.

XFELs (X-ray free electron lasers) provide a coherent, monochromatic and ultra-short pulse X-ray light. This enables experiments into the ultrafast dynamics of electron excitation and chemical reactions, and coherent imaging of materials.

Guest Edited by Professor Kiyotaka Asakura, Professor Kelly Gaffney,Dr Chris Milne and Dr Makina Yabashi, this collection reviews the very recent achievements of XFELs in chemical and material sciences.

Read the full issue online
It includes:

Editorial
XFELs: cutting edge X-ray light for chemical and material sciences
Kiyotaka Asakura, Kelly J. Gaffney, Christopher Milne and Makina Yabashi
Phys. Chem. Chem. Phys., 2020, 22, 2612-2614. DOI: 10.1039/C9CP90304F

Paper
Direct observation of the electronic states of photoexcited hematite with ultrafast 2p3d X-ray absorption spectroscopy and resonant inelastic X-ray scattering
Ahmed S. M. Ismail, Yohei Uemura, Sang Han Park, Soonnam Kwon, Minseok Kim, Hebatalla Elnaggar, Federica Frati, Yasuhiro Niwa, Hiroki Wadati, Yasuyuki Hirata, Yujun Zhang, Kohei Yamagami, Susumu Yamamoto, Iwao Matsuda, Ufuk Halisdemir, Gertjan Koster, Bert M. Weckhuysen and Frank M. F. de Groot
Phys. Chem. Chem. Phys., 2020, 22, 2685-2692. DOI: 10.1039/C9CP03374B

Paper
Resolving structures of transition metal complex reaction intermediates with femtosecond EXAFS
Alexander Britz, Baxter Abraham, Elisa Biasin, Tim Brandt van Driel, Alessandro Gallo, Angel T. Garcia-Esparza, James Glownia, Anton Loukianov, Silke Nelson, Marco Reinhard, Dimosthenis Sokaras and Roberto Alonso-Mori
Phys. Chem. Chem. Phys., 2020, 22, 2685-2692. DOI: 10.1039/C9CP03374B

Paper
Design of a liquid cell toward three-dimensional imaging of unidirectionally-aligned particles in solution using X-ray free-electron lasers
Akihiro Suzuki, Takashi Kimura, Ying Yang, Yoshiya Niida, Akiko Nishioka, Tatsuro Tachibana, Masashi Takei, Kensuke Tono, Makina Yabashi, Tetsuya Ishikawa, Tairo Oshima, Yoshitaka Bessho, Yasumasa Joti and Yoshinori Nishino
Phys. Chem. Chem. Phys., 2020, 22, 2622-2628. DOI: 10.1039/C9CP03658J

Paper
Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies
Rasmus Faber and Sonia Coriani
Phys. Chem. Chem. Phys., 2020, 22, 2642-2647. DOI: 10.1039/C9CP03696B

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

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Photodissociation and reaction dynamics PCCP themed collection now online and free to access

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Photodissociation and reaction dynamics is now online and free to access until 1 October 2019.

Guest-edited by Andrew Orr-Ewing (University of Bristol), this themed issue highlights the latest research in the fundamental mechanisms of photochemical and chemical reactions in the gas and liquid phases, featuring both experimental and theoretical studies.

Read the full collection online

It includes:

Editorial
Photodissociation and reaction dynamics
Andrew J. Orr-Ewing
Phys. Chem. Chem. Phys., 2019, 21, 13878-13879. DOI: 10.1039/C9CP90164G

Perspective
Photoinduced C–H bond fission in prototypical organic molecules and radicals
Michael N. R. Ashfold, Rebecca A. Ingle, Tolga N. V. Karsili and Jingsong Zhang
Phys. Chem. Chem. Phys., 2019, 21, 13880-13901. DOI: 10.1039/C8CP07454B

Communication
Probing ultrafast dynamics during and after passing through conical intersections
Shunsuke Adachi, Tom Schatteburg, Alexander Humeniuk, Roland Mitrić and Toshinori Suzuki
Phys. Chem. Chem. Phys., 2019, 21, 13902-13905. DOI: 10.1039/C8CP04426K

Paper
Isotope-selective chemistry in the Be+(2S1/2) + HOD → BeOD+/BeOH+ + H/D reaction
Gary K. Chen, Changjian Xie, Tiangang Yang, Anyang Li, Arthur G. Suits, Eric R. Hudson, Wesley C. Campbell and Hua Guo
Phys. Chem. Chem. Phys., 2019, 21, 14005-14011. DOI: 10.1039/C8CP06690F

Paper
How reactant polarization can be used to change the effect of interference on reactive collisions
P. G. Jambrina, M. Menéndez, A. Zanchet, E. García and F. J. Aoiz
Phys. Chem. Chem. Phys., 2019, 21, 14012-14022. DOI: 10.1039/C8CP06892E

Paper
Competition between folded and extended structures of alanylalanine (Ala-Ala) in a molecular beam
Vasyl Yatsyna, Ranim Mallat, Tim Gorn, Michael Schmitt, Raimund Feifel, Anouk M. Rijs and Vitali Zhaunerchyk
Phys. Chem. Chem. Phys., 2019, 21, 14126-14132. DOI: 10.1039/C9CP00140A

We hope you enjoy reading the articles. Please get in touch (pccp-rsc (at) rsc.org) if you have any questions about this themed collection or PCCP.

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Official themed issue of the Bunsentagung 2019 meeting now online and free to access!

The Deutsche Bunsen-Gesellschaft and Physical Chemistry Chemical Physics (PCCP) are delighted to announce that the official themed issue of the Bunsentagung 2019 meeting is now online.

Functional materials form the core of many modern technologies, e.g. in energy conversion and storage, heterogeneous catalysis, drug delivery, implants, biosensors and optical devices. The challenges in the design and characterization of modern materials are diverse and interdisciplinary. They require joint research across scientific boundaries. The most challenging tasks range from the synthesis of materials, the developments of novel experimental characterization tools and theoretical methods for atomistic description of material properties, in silico material screening for tailoring the interaction of materials with their environment and device engineering. Physical chemistry is a key scientific discipline for successful achievement of these tasks.

The issue is guest-edited by Benjamin Dietzek (Jena University), Leticia Gonzalez (University of Vienna), Christina Roth Free (University of Berlin), Sebastian Schlücker (University of Duisburg-Essen), Andrey Turchanin (Jena University), Dr Maria Wächtler (Leibniz Institute of Photonic Technology, Jena).

Read the official full collection online free until 31 August 2019.

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Challenges in spectroscopy: accuracy vs interpretation from isolated molecules to condensed phases themed collection now online

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Challenges in spectroscopy: accuracy vs interpretation from isolated molecules to condensed phases is now online and free to access until 15 April 2019.

Guest-edited by Cristina Puzzarini (Università di Bologna), Maria J. Ramos (Universidade do Porto) and Maria Pilar de Lara-Castells (CSIC Madrid), the special issue is a collection of the latest research outcomes in the modelling of spectroscopic properties of chemical systems spanning from isolated molecules to condensed phases, with particular focus on accuracy and interpretative capabilities of computational methodologies and the interplay of experiment and theory.

It includes:

Editorial 
Challenges in spectroscopy: accuracy versus interpretation from isolated molecules to condensed phases
Cristina Puzzarini, Maria Pilar de Lara-Castells and Maria J. Ramos
Phys. Chem. Chem. Phys., 2019, 21, 3395-3396. DOI: 10.1039/C9CP90025J
 
Perspective 
Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?
Chen Qu and Joel M. Bowman
Phys. Chem. Chem. Phys., 2019, 21, 3397-3413. DOI: 10.1039/C8CP04990D
 
Perspective 
On the prediction of core level binding energies in molecules, surfaces and solids
Francesc Viñes, Carmen Sousa and Francesc Illas
Phys. Chem. Chem. Phys., 2018, 20, 8403-8410. DOI: 10.1039/C7CP08503F

Paper 
Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene
Alexander K. Lemmens, Sébastien Gruet, Amanda L. Steber, Jens Antony, Stefan Grimme, Melanie Schnell and Anouk M. Rijs
Phys. Chem. Chem. Phys., 2019, 21, 3414-3422. DOI: 10.1039/C8CP04480E
 
Paper 
Rovibrational quantum dynamics of the vinyl radical and its deuterated isotopologues
Jan Šmydke, Csaba Fábri, János Sarka and Attila G. Császár
Phys. Chem. Chem. Phys., 2019, 21, 3453-3472. DOI: 10.1039/C8CP04672G

Paper 
Theoretical insight into joint photodynamic action of a gold(I) complex and a BODIPY chromophore for singlet oxygen generation
Bruna C. De Simone, Gloria Mazzone, Wichien Sang-aroon, Tiziana Marino, Nino Russo and Emilia Sicilia
Phys. Chem. Chem. Phys., 2019, 21, 3446-3452. DOI: 10.1039/C8CP04848G

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2017 PCCP HOT Articles collection – online and free to access

This collection showcases all 2017 Physical Chemistry Chemical Physics (PCCP) articles highlighted as HOT by the handling editor.  Congratulations to all the authors whose articles are featured.

Read it here now for free until the end of February 2018!

It includes:

Perspective 
Solid surface vs. liquid surface: nanoarchitectonics, molecular machines, and DNA origami
Katsuhiko Ariga, Taizo Mori, Waka Nakanishi and Jonathan P. Hill
Phys. Chem. Chem. Phys., 2017, 19, 23658-23676. DOI: 10.1039/C7CP02280H

Perspective 
Carbon nitrides: synthesis and characterization of a new class of functional materials
S. Miller, A. Belen Jorge, T. M. Suter, A. Sella, F. Corà and P. F. McMillan
Phys. Chem. Chem. Phys., 2017, 19, 15613-15638. DOI: 10.1039/C7CP02711G

Perspective 
Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory
Juan Andrés, Patricio González-Navarrete, Vicent Sixte Safont and Bernard Silvi
Phys. Chem. Chem. Phys., 2017, 19, 29031-29046. DOI: 10.1039/C7CP06108K

Communication 
Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells
Tao Cheng, William A Goddard, Qi An, Hai Xiao, Boris Merinov and Sergey Morozov
Phys. Chem. Chem. Phys., 2017, 19, 2666-2673. DOI: 10.1039/C6CP08055C

Paper 
Influence of orientation mismatch on charge transport across grain boundaries in tri-isopropylsilylethynyl (TIPS) pentacene thin films
Florian Steiner, Carl Poelking, Dorota Niedzialek, Denis Andrienko and Jenny Nelson
Phys. Chem. Chem. Phys., 2017, 19, 10854-10862. DOI: 10.1039/C6CP06436A

Paper 
Influence of cations in lithium and magnesium polysulphide solutions: dependence of the solvent chemistry
Georg Bieker, Julia Wellmann, Martin Kolek, Kirsi Jalkanen, Martin Winter and Peter Bieker
Phys. Chem. Chem. Phys., 2017, 19, 11152-11162. DOI: 10.1039/C7CP01238A

Paper 
Covalent-reaction-induced interfacial assembly to transform doxorubicin into nanophotomedicine with highly enhanced anticancer efficiency
Chenchen Qin, Jinbo Fei, Ganglong Cui, Xiangyang Liu, Weihai Fang, Xiaoke Yang, Xingcen Liu and Junbai Li
Phys. Chem. Chem. Phys., 2017, 19, 23733-23739. DOI: 10.1039/C7CP02543B

We hope you enjoy reading the articles.

Is your research HOT? Our editors are already handpicking the hottest 2018 content for our rolling 2018 PCCP HOT Articles collection. Submit your work for consideration now.

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Ultrafast chemistry themed collection now online

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection on XUV/X-ray light and fast ions for ultrafast chemistry is now online and free to access until the end of November 2017.

Guest Edited by Manuel Alcamí, Paola Bolognesi and Luis Bañares, in collaboration with the XLIC COST Action, this collection of articles showcases research on the understanding, monitoring and control of the complex ultrafast electronic and nuclear dynamics that occur in molecules when a large amount of energy is deposited via XUV/X-ray photon absorption or fast-ion collisions.

Read the full collection online

Editorial
XUV/X-ray light and fast ions for ultrafast chemistry
P. Bolognesi, L. Bañares and M. Alcamí
Phys. Chem. Chem. Phys., 2017, 19, 19533-19535. DOI: 10.1039/C7CP90137B

Perspective
A perspective for investigating photo-induced molecular dynamics from within with femtosecond free electron lasers
Nora Berrah
Phys. Chem. Chem. Phys., 2017, 19, 19536-19544. DOI: 10.1039/C7CP01996C

Paper
A fully general time-dependent multiconfiguration self-consistent-field method for the electron–nuclear dynamics
Ryoji Anzaki, Takeshi Sato and Kenichi L. Ishikawa
Phys. Chem. Chem. Phys., 2017, 19, 22008-22015. DOI: 10.1039/C7CP02086D

Paper
Ab initio calculation of inelastic scattering
Andrés Moreno Carrascosa and Adam Kirrander
Phys. Chem. Chem. Phys., 2017, 19, 19545-19553. DOI: 10.1039/C7CP02054F

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Now online – Insights from advanced methods in molecular dynamics Themed Issue

PCCP are pleased to anounce that the Insights from advanced methods in molecular dynamics themed issue is now online.  This issue aims to highlight the new insights and applications that have been enabled by the use of advanced molecular dynamics techniques and potentials. The issue is guest-edited by G. Andres Cisneros (Wayne State University), Haiyan Liu (University of Science & Technology of China), Jean-Philip Piquemal (Sorbonne Université) and Pengyu Ren (University of Texas at Austin).

Read the full collection online. It includes:

Elucidation of the conformational dynamics of multi-body systems by construction of Markov state models
Lizhe Zhu, Fu Kit Sheong, Xiangze Zeng and Xuhui Huang
Phys. Chem. Chem. Phys., 2016,18, 30228-30235
DOI: 10.1039/C6CP02545E

On the calculation of equilibrium thermodynamic properties from molecular dynamics
Peter V. Coveney and Shunzhou Wana
Phys. Chem. Chem. Phys., 2016,18, 30236-30240
DOI:  10.1039/C6CP02349E

Simulations of the water exchange dynamics of lanthanide ions in 1-ethyl-3-methylimidazolium ethyl sulfate ([EMIm][EtSO4]) and water
Yi-Jung Tu, Matthew J. Allen and G. Andrés Cisneros
Phys. Chem. Chem. Phys., 2016,18, 30323-30333
DOI:  10.1039/C6CP04957E

Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field
David R. Bell, Rui Qi, Zhifeng Jing, Jin Yu Xiang, Christopher Mejias, Michael J. Schnieders, Jay W. Ponder and Pengyu Ren
Phys. Chem. Chem. Phys., 2016,18, 30261-30269
DOI:  10.1039/C6CP02509A

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PCCP themed issue “Developments in Density Functional Theory”

Click through to read the Themed Collection online Developments in Density Functional Theory, guest edited by Robert van Leeuwen, Johannes Neugebauer, Lucas Visscher and F. Matthias Bickelhaupt. Read the Editorial for an overview of the collection.


Editorial for PCCP themed issue “Developments in Density Functional Theory”
Robert van Leeuwen, Johannes Neugebauer, Lucas Visscher and F. Matthias Bickelhaupt
Phys. Chem. Chem. Phys., 2016,18, 20864-20867
DOI: 10.1039/C6CP90143C, Editorial

How molecular is the chemisorptive bond?
R. A. van Santen and I. Tranca
Phys. Chem. Chem. Phys., 2016,18, 20868-20894
DOI: 10.1039/C6CP01394E, Perspective

Time-dependent Dyson orbital theory
O. V. Gritsenko and E. J. Baerends
Phys. Chem. Chem. Phys., 2016,18, 20945-20954
DOI: 10.1039/C6CP00888G, Paper

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
Peter Maxwell, Ángel Martín Pendás and Paul L. A. Popelier
Phys. Chem. Chem. Phys., 2016,18, 20986-21000
DOI: 10.1039/C5CP07021J, Paper

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