Archive for the ‘Themed Issue’ Category

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

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

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.

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

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

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

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

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

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

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Prebiotic chemistry themed collection now online

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Prebiotic chemistry and the molecular origins of life is now online and free to access until the end of September 2016.

Guest Edited by Professor Irene A. Chen and Professor Mattanjah S. de Vries, this collection of articles showcases cutting edge research and Perspectives on the physical chemistry involved in the origins of life.

Read the full collection online

It includes:

cover image of prebiotic chemistry themed issueEditorial
From underwear to non-equilibrium thermodynamics: physical chemistry informs the origin of life
Irene A. Chen and Mattanjah S. de Vries
Phys. Chem. Chem. Phys., 2016, 18, 20005-20006 DOI: 10.1039/C6CP90169G

Perspective
A ‘bottom up’, ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs
Barbara Marchetti, Tolga N. V. Karsili, Michael N. R. Ashfold and Wolfgang Domcke
Phys. Chem. Chem. Phys., 2016, 18, 20007-20027, DOI: 10.1039/C6CP00165C

Communication
Photochemical etiology of promising ancestors of the RNA nucleobases
M. M. Brister, M. Pollum and C. E. Crespo-Hernández
Phys. Chem. Chem. Phys., 2016, 18, 20097-20103, DOI: 10.1039/C6CP00639F

Paper
Possible interstellar formation of glycine through a concerted mechanism: a computational study on the reaction of CH2=NH, CO2 and H2
Zanele P. Nhlabatsi, Priya Bhasi and Sanyasi Sitha
Phys. Chem. Chem. Phys., 2016, 18, 20109-20117, DOI: 10.1039/C5CP07124K

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Themed Collection now online – Neutron Scattering in Catalysis and Energy Materials

Click through to read the Themed Collection online Neutron Scattering in Catalysis and Energy Materials, guest edited by Richard Catlow (University College London), Stewart Parker and Ian Silverwood (ISIS Neutron and Muon Facility, STFC). Read the Editorial for an overview of the collection.

Determination of toluene hydrogenation kinetics with neutron diffraction
Marta Falkowska, Sarayute Chansai, Haresh G. Manyar, Lynn F. Gladden, Daniel T. Bowron, Tristan G. A. Youngs and Christopher Hardacre
Journal Article
Phys. Chem. Chem. Phys., 2016,18, 17237-17243
DOI: 10.1039/C6CP01494A, Paper

An investigation of the effect of carbon support on ruthenium/carbon catalysts for lactic acid and butanone hydrogenation
Daniel R. Jones, Sarwat Iqbal, Simon A. Kondrat, Giacomo M. Lari, Peter J. Miedziak, David J. Morgan, Stewart F. Parker and Graham J. Hutchings
Journal Article
Phys. Chem. Chem. Phys., 2016,18, 17259-17264
DOI: 10.1039/C6CP01311B, Paper

Bulk nanostructure of the prototypical ‘good’ and ‘poor’ solvate ionic liquids [Li(G4)][TFSI] and [Li(G4)][NO3]
Thomas Murphy, Sam K. Callear, Nageshwar Yepuri, Karina Shimizu, Masayoshi Watanabe, José N. Canongia Lopes, Tamim Darwish, Gregory G. Warr and Rob Atkin
Journal Article
Phys. Chem. Chem. Phys., 2016,18, 17224-17236
DOI: 10.1039/C6CP00176A, Paper

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Official themed issue of the Bunsentagung 2016 meeting now online

The Deutsche Bunsen-Gesellschaft für Physikalische Chemie and Physical Chemistry Chemical Physics (PCCP) are delighted to announce that the official themed issue of the international Bunsentagung 2016 meeting is now online.
The issue features high quality and original research on the meeting theme of “Basic Mechanisms in Energy Conversion”. The Guest Editors are Ralf Ludwig, Joachim Wagner, Matthias Beller, Angelika Brückner, Udo Kragl and Oliver Kühn.


Read the full collection online. It includes:

Editorial of the PCCP themed issue on “Basic Mechanisms in Energy Conversion”
Ralf Ludwig, Joachim Wagner, Matthias Beller, Angelika Brückner, Udo Kragl and Oliver Kühn
Phys. Chem. Chem. Phys., 2016, 18, 10680-10681
DOI: 10.1039/C6CP90095J

Ultrafast excited state dynamics of iridium(III) complexes and their changes upon immobilisation onto titanium dioxide layers
Stefanie Tschierlei, Antje Neubauer, Nils Rockstroh, Michael Karnahl, Patrick Schwarzbach, Henrik Junge, Matthias Beller and Stefan Lochbrunner
Phys. Chem. Chem. Phys., 2016, 18, 10682-10687
DOI: 10.1039/C6CP00343E

Charge carrier dynamics of methylammonium lead iodide: from PbI2-rich to low-dimensional broadly emitting perovskites
Johannes R. Klein, Oliver Flender, Mirko Scholz, Kawon Oum and Thomas Lenzer
Phys. Chem. Chem. Phys., 2016, 18, 10800-10808
DOI: 10.1039/C5CP07167D

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Themed collection now online: Electron delocalization and aromaticity

Cover image for Kekule issue showing a sketch of a benzene moleculeClick through to read the Themed Collection online: ‘‘Electron delocalization and aromaticity: 150 years of the Kekulé benzene structure’’

Guest Edited by Gabriel Merino and Miquel Solà this collection of articles celebrates the 150th anniversary of the seminal paper ‘‘Sur la constitution des substances aromatiques’’ by August Kekulé and presents a snapshot of present-day research in aromaticity.

All articles in the collection are free to access until 17 June 2016, including:

Editorial
Celebrating the 150th anniversary of the Kekulé benzene structure
Gabriel Merino and Miquel Sola
Phys. Chem. Chem. Phys., 2016, 18, 11587 DOI:10.1039/C6CP90088G

Perspective
Beyond organic chemistry: aromaticity in atomic clusters
Alexander I. Boldyrev and Lai-Sheng Wang
Phys. Chem. Chem. Phys., 2016, 18, 11589 DOI:10.1039/C5CP07465G

Communication
How does tetraphenylethylene relax from its excited states?
Antonio Prlj, Nađa Došlić and Clémence Corminboeuf
Phys. Chem. Chem. Phys., 2016, 18, 11606 DOI:10.1039/C5CP04546K

Paper
Computational study on donor–acceptor optical markers for Alzheimer’s disease: a game of charge transfer and electron delocalization
Francesca Peccati, Marta Wiśniewska, Xavier Solans-Monfort and Mariona Sodupe
Phys. Chem. Chem. Phys., 2016, 18, 11634 DOI:10.1039/C5CP07274C

Click through to read the full collection online: ‘Electron delocalization and aromaticity: 150 years of the Kekulé benzene structure’, free to access until 17 June 2016

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Quantum Coherence Effects in Biological Processes – PCCP themed issue

PCCP are pleased to anounce that the Quantum Coherence Effects in Biological Processes themed issue is now online. This issue includes contributions from both experimental and computational scientists working at the forefront of biological systems that require “non-trivial” quantum mechanics. The guest editors are Aurélien de la Lande (CNRS), Vicent Moliner (Jaume I University) and Dennis Salahub (University of Calgary).

Read the Editorial and here a selection of some of the high quality articles though you can access the access the full collection online.

Nuclear quantum tunnelling in enzymatic reactions – an enzymologist’s perspective
Linus O. Johannissen, Sam Hay and Nigel S. Scrutton
Phys. Chem. Chem. Phys., 2015,17, 30775-30782
DOI: 10.1039/C5CP00614G


DFT-based Green’s function pathways model for prediction of bridge-mediated electronic coupling
Laura Berstis and Kim K. Baldridge
Phys. Chem. Chem. Phys., 2015,17, 30842-30853
DOI: 10.1039/C5CP01861G


The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism
Katarzyna Świderek, Amnon Kohen and Vicent Moliner
Phys. Chem. Chem. Phys., 2015,17, 30793-30804
DOI: 10.1039/C5CP01239B


Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)