Kathryn L. Gempf – Page 2

Author Archive

Anna Krylov, PCCP Associate Editor, celebrated with Mildred Dresselhaus Guest Professorship

05 Mar 2019

PCCP are delighted to report that Anna Krylov, Associate Editor has been awarded Mildred Dresselhaus Guest Professorship.

Researching “molecules and light”, Anna is currently spending her Guest Professorship sabbatical year at Universitat Hamburg.

“Hamburg is where theory and experiment together are pushing the frontiers of light science,” she says.

Anna Krylov believes that failures are instrumental to success. Credit: UHH/CUI, Adler

Read more about Anna, her motivations and her sabbatical plans here:

Maximal satisfaction comes from solving the hardest problems

(more…)

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

27 Feb 2019

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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PCCP Associate Editor Henry F. Schaefer III awarded American Institute of Chemists Gold Award

15 Jan 2019

First presented by the American Institute of Chemists (AIC) in 1926, the Gold Medal is the AIC’s highest
award. It recognizes service to the science of chemistry and to the profession of chemistry or chemical engineering in the United States. Previous winners include a number of Nobel laureates Glenn T. Seaborg and Herbert C. Brown, as well as other renowned researchers and scientists representing the many facets of the world of chemistry. Recent medalists include Ronald Breslow, Jacqueline Barton, Chad Mirkin, Stephen Lippard and Gerald Meyer.

PCCP is delighted to learn that Associate Editor Henry F. Schaefer III has been selected to receive the 2019 American Institute of Chemists Gold Medal.

Professor Henry F. Schaefer III is currently Graham Perdue Professor of Chemistry and Director of the Center for Computational Quantum Chemistry at the University of Georgia, USA. His research involves the use of state-of-the-art computational hardware and theoretical methods to solve important problems in molecular quantum mechanics.

Read his recent research:

Paper
The reaction of alkyl hydropersulfides (RSSH, R = CH₃ and ^tBu) with H₂S in the gas phase and in aqueous solution
Linxing Zhang, Xinhao Zhang, Yun-Dong Wu, Yaoming Xie, Jon M. Fukuto and Henry F. Schaefer
Phys. Chem. Chem. Phys., 2019, Advance Article. DOI: 10.1039/C8CP05503C

Paper
The bismuth tetramer Bi₄: the ν₃ key to experimental observation
Mitchell E. Lahm, Preston R. Hoobler, Justin M. Turney, Kirk A. Peterson and Henry F. Schaefer
Phys. Chem. Chem. Phys., 2018, 20, 21881-21889. DOI: 10.1039/C8CP03529F

Paper
Vibrational frequencies, structures, and energetics of the highly challenging alkali metal trifluorides MF₃ (M = Li, Na, K, Rb, and Cs)
Zhi Sun and Henry F. Schaefer
Phys. Chem. Chem. Phys., 2018, 20, 18986-18994. DOI: 10.1039/C8CP03434F

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Introducing PCCP’s new Editorial Board Chair David Rueda

02 Jan 2019

David Rueda, Imperial College London, UK

Having served on the Physical Chemistry Chemical Physics (PCCP) Editorial Board as Deputy Chair, David looks forward to his new role as Editorial Board Chair.

“It’s an honour to Chair the Editorial Board of Physical Chemistry Chemical Physics in 2019.

“In this new role, I look forward to assisting the Editorial Board to maintain the high-quality standards of our journal.”

Submit your best physical chemistry, chemical physics and biophysical chemistry research today.

David’s research involves the development of quantitative single-molecule approaches to investigate the interactions between proteins and nucleic acids to elucidate the mechanism of complex biochemical reactions.

Find out more about David here or read his recent PCCP article:

Paper
Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant
Hailey L. Gahlon, Alice R. Walker, G. Andrés Cisneros, Meindert H. Lamers and David S. Rueda
Phys. Chem. Chem. Phys., 2018, 20, 26892-26902. DOI: 10.1039/C8CP04112A

David has selected some of the most outstanding physical chemistry and chemical physics research from the past year to share with you. Read them now for free until the end of March 2019:

Paper
Consequences of Mg²⁺ binding on the geometry and stability of RNA base pairs
Antarip Halder, Rohit Roy, Dhananjay Bhattacharyya and Abhijit Mitra
Phys. Chem. Chem. Phys., 2018, 20, 21934-21948. DOI: 10.1039/C8CP03602K

Paper
Conformational changes of DNA induced by a trans-azobenzene derivative via non-covalent interactions
Hong Zhang, Haohao Fu, Xueguang Shao, Christophe Chipot, Antonio Monari, François Dehez and Wensheng Cai
Phys. Chem. Chem. Phys., 2018, 20, 22645-22651. DOI: 10.1039/C8CP03836H

Paper
Turn-off mode fluorescent norbornadiene-based photoswitches
Behabitu Ergette Tebikachew, Fredrik Edhborg, Nina Kann, Bo Albinsson and Kasper Moth-Poulsen
Phys. Chem. Chem. Phys., 2018, 20, 23195-23201. DOI: 10.1039/C8CP04329A

To keep up to date the latest physical chemistry and chemical physics research and other journal news, sign up to the e-alerts.

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Changes to PCCP Communication articles

26 Jun 2018

PCCP Communications are urgent reports of highly original and significant work likely to have a high impact on the community and of such importance that rapid publication is justified.

We are making some changes to the format of PCCP Communications to ensure they are succinctly communicating the most urgent research.

From 1st August 2018, all Communications articles submitted to PCCP must:

Not exceed 4 printed journal pages
Be submitted on a Communications template
Include 4 or fewer figures including tables
Be submitted with a short statement justifying why the work merits urgent publication as a Communication

PCCP Communications are:

given priority treatment
fast-tracked through the publication process
appear prominently at the front of the journal in a dedicated Communications section ensuring rapid exposure

Submit your most urgent work as a Communication here now!

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PCCP Themed Collection: Theory, experiment, and simulations in laboratory astrochemistry

21 May 2018

Guest-edited by Laurent Wiesenfeld (Université Grenoble Alpes), Allan Shi-Chung Cheung (The University of Hong Kong) and Jos Oomens (Radboud University), this themed issue of PCCP overviews the recent developments showing physical insights in the areas of theory, experiment, and simulation as applied to molecular astrophysics environments.

Read the full collection here now!

It includes:

Editorial
Theory, experiment, and simulations in laboratory astrochemistry
Laurent Wiesenfeld, Jos Oomens and Allan S. C. Cheung
Phys. Chem. Chem. Phys., 2018, 20, 5341-5343. DOI: 10.1039/C8CP90026D

Perspective
Spectroscopy of prospective interstellar ions and radicals isolated in para-hydrogen matrices
Masashi Tsuge, Chih-Yu Tseng and Yuan-Pern Lee
Phys. Chem. Chem. Phys., 2018, 20, 5344-5358. DOI: 10.1039/C7CP05680J

Paper
A general method for the inclusion of radiation chemistry in astrochemical models
Christopher N. Shingledecker and Eric Herbst
Phys. Chem. Chem. Phys., 2018, 20, 5359-5367. DOI: 10.1039/C7CP05901A

Paper
Radiation chemistry of solid acetone in the interstellar medium – a new dimension to an old problem
L. Hudson
Phys. Chem. Chem. Phys., 2018, 20, 5389-5398. DOI: 10.1039/C7CP06431D

Paper
Dissociative ionisation of adamantane: a combined theoretical and experimental study
Alessandra Candian, Jordy Bouwman, Patrick Hemberger, Andras Bodi and Alexander G. G. M. Tielens
Phys. Chem. Chem. Phys., 2018, 20, 5399-5406. DOI: 10.1039/C7CP05957D

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Open for Nominations: 2018 PCCP Emerging Investigator Lectureship

17 May 2018

Lectureship details
Recognizing and supporting the significant contribution of early career researchers in physical chemistry, chemical physics and biophysical chemistry, the lectureship is a platform for an early career physical chemist to showcase their research to the wider scientific community.

The recipient will receive £1000 to cover travel and accommodation costs to attend and present at a leading international meeting hosted by a PCCP Owner society. The recipient will also be invited to contribute a Perspective article to PCCP.

Launched with great success in 2016, previous winner’s include:

Dr David Glowacki, University of Bristol (2016 winner) and

Professor Ryan P. Steele, University of Utah (2017 winner).

Read a selection of their work in the PCCP Emerging Investigator Lectureship Themed Collection.

Eligibility
To be eligible for the lectureship, candidates must:
• Have completed their PhD
• Be actively pursuing an independent research career within physical chemistry, chemical physics or biophysical chemistry.
• Be at an early stage of their independent career (typically this will be within 10 years of completing their PhD, but appropriate consideration will be given to those who have taken a career break or followed a different study path).

Selection criteria, nomination and judging process
•    Nominations must be made via email to pccp-rsc@rsc.org using the PCCP Emerging Investigator Lectureship nomination form and a letter of recommendation.
•    Individuals cannot nominate themselves for consideration.
•    Selection will be made by the PCCP Editorial Board at the 2018 PCCP Editorial Board meeting.
•    The winner will be selected based on their nomination, with due consideration given to the letter of recommendation, candidate biography, research achievements, previous PCCP publications and overall publication history.

Submit a nomination
To be considered for the 2018 Lectureship, the following must be sent to the Editorial Office
• A letter of recommendation
• A complete nomination form

Submission deadline: 20th June 2018

Download nomination form

Submit nomination with letter of recommendation

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Mourning the loss of Professor Gaoquan Shi

14 Mar 2018

We are sad to announce that Professor Gaoquan Shi passed away on the 1st March 2018. Gaoquan will be sorely missed by PCCP and the entire community. A PCCP Associate Editor for over five years, his contributions to the journal, field and community were widespread.

As a Professor of Chemistry at Tsinghua University, his research interests were focused on functional polymers, especially the syntheses and applications of conducting polymers and carbon nanomaterials.

A selection of Gaoquan’s recently published articles are highlighted below in his memory.

Paper
High-performance gas sensors based on a thiocyanate ion-doped organometal halide perovskite
Yue Zhuang, Wenjing Yuan, Liu Qian, Shan Chen and Gaoquan Shi
Phys. Chem. Chem. Phys., 2017, 19, 12876-12881. DOI: 10.1039/C7CP01646H

Communication
Pyridinic nitrogen-rich carbon nanocapsules from a bioinspired polydopamine derivative for highly efficient electrocatalytic oxygen reduction
Zhengran Yi, Zheye Zhang, Shuai Wang and Gaoquan Shi
J. Mater. Chem. A, 2017, 5, 519-523. DOI: 10.1039/C6TA09315A

Edge Article
Water-enhanced oxidation of graphite to graphene oxide with controlled species of oxygenated groups
Ji Chen, Yao Zhang, Miao Zhang, Bowen Yao, Yingru Li, Liang Huang, Chun Li and Gaoquan Shi
Chem. Sci., 2016, 7, 1874-1881. DOI: 10.1039/C5SC03828F

Review Article
Flexible graphene devices related to energy conversion and storage
Xiluan Wang and Gaoquan Shi
Energy Environ. Sci., 2015, 8, 790-823. DOI: 10.1039/C4EE03685A

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Themed collection now online: Complex molecular systems: supramolecules, biomolecules and interfaces

27 Feb 2018

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Complex molecular systems: supramolecules, biomolecules and interfaces is now online.

It includes:

Editorial
Complex molecular systems: a frontier of molecular science
Tahei Tahara, Akio Kitao, Yasuhisa Mizutani, Hideki Kandori and Masaaki Fujii
Phys. Chem. Chem. Phys., 2018, 20, 2945-2946. DOI: 10.1039/C8CP90010H

Perspective
Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics
Andriy Kovalenko and Sergey Gusarov
Phys. Chem. Chem. Phys., 2018, 20, 2947-2969. DOI: 10.1039/C7CP05585D

Communication
The effect of regioisomerism on the photophysical properties of alkylated-naphthalene liquids
Narayan, K. Nagura, T. Takaya, K. Iwata, A. Shinohara, H. Shinmori, H. Wang, Q. Li, X. Sun, H. Li, S. Ishihara and T. Nakanishi
Phys. Chem. Chem. Phys., 2018, 20, 2970-2975. DOI: 10.1039/C7CP05584F

Paper
Protonation/reduction dynamics at the [4Fe–4S] cluster of the hydrogen-forming cofactor in [FeFe]-hydrogenases
Moritz Senger, Stefan Mebs, Jifu Duan, Olga Shulenina, Konstantin Laun, Leonie Kertess, Florian Wittkamp, Ulf-Peter Apfel, Thomas Happe, Martin Winkler, Michael Haumann and Sven T. Stripp
Phys. Chem. Chem. Phys., 2018, 20, 3128-3140. DOI: 10.1039/C7CP04757F

Paper
Analysis of the conformational properties of amine ligands at the gold/water interface with QM, MM and QM/MM simulations
Dongyue Liang, Jiewei Hong, Dong Fang, Joseph W. Bennett, Sara E. Mason, Robert J. Hamers and Qiang Cui
Phys. Chem. Chem. Phys., 2018, 20, 3349-3362. DOI: 10.1039/C7CP06709G

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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2017 PCCP HOT Articles collection – online and free to access

02 Feb 2018

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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