PCCP Cover Gallery 2020

 

Issue 30

Benchmarking a new segmented K-band chirped-pulse microwave spectrometer and its application to the conformationally rich amino alcohol isoleucinol

Mariyam Fatima, Cristóbal Pérez, Benjamin E. Arenas, Melanie Schnell and Amanda L. Steber

Phys. Chem. Chem. Phys., 2020, 22, 17042 DOI:10.1039/D0CP01141J

Characterization of the simplest sulfenyl thiocyanate: isomers, spectroscopy and implications of astrophysical and biological relevance

Aicha Benabdelkrim, Ala Eddine Tourchi, Dalila Hammoutène, Saida Ben Yaghlane, Hassan H. Abdallah, Roberto Linguerri and Majdi Hochlaf

Phys. Chem. Chem. Phys., 2020, 22, 17052 DOI:10.1039/D0CP02382E

Optical-electrical-thermal optimization of plasmon-enhanced perovskite solar cells

Hao Ren, Xingang Ren, Kaikun Niu, Siliang Wang, Zhixiang Huang and Xianliang Wu

Phys. Chem. Chem. Phys., 2020, 22, 17068 DOI:10.1039/D0CP02220A

Influence of stepwise oxidation on the structure, stability, and properties of planar pentacoordinate carbon species CAl5+

Rui Sun, Xue-Feng Zhao, Bo Jin, Bin Huo, Jian-Hong Bian, Xiao-Ling Guan, Caixia Yuan and Yan-Bo Wu

Phys. Chem. Chem. Phys., 2020, 22, 17062 DOI:10.1039/D0CP01106A

Issue 29

Excitation energy transport in DNA modelled by multi-chromophoric field-induced surface hopping

Matthias Wohlgemuth and Roland Mitrić

Phys. Chem. Chem. Phys., 2020, 22, 16536 DOI:10.1039/D0CP02255A 

Orientational ordering in heteroepitaxial water ice on metal surfaces

Toshiki Sugimoto and Yoshiyasu Matsumoto

Phys. Chem. Chem. Phys., 2020, 22, 16453 DOI:10.1039/D0CP01763A

Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties

Juliana Kelly D. Souza, Thiago M. Duarte, Iêda Maria Garcia dos Santos, Júlio Ricardo Sambrano, Ary da Silva Maia and Anderson dos Reis Albuquerque

Phys. Chem. Chem. Phys., 2020, 22, 16562 DOI:10.1039/D0CP01581D

Reaction mechanism of N-cyclopropylglycine oxidation by monomeric sarcosine oxidase

Mitsuo Shoji, Yukihiro Abe, Mauro Boero, Yasuteru Shigeta and Yoshiaki Nishiya

Phys. Chem. Chem. Phys., 2020, 22, 16552 DOI:10.1039/D0CP01679A

Issue 28

The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems

Dale R. Lonsdale and Lars Goerigk

Phys. Chem. Chem. Phys., 2020, 22, 15805 DOI:10.1039/D0CP01275K

Rigidly hydrogen-bonded water molecules facilitate proton transfer in photosystem II

Naoki Sakashita, Hiroshi Ishikita and Keisuke Saito

Phys. Chem. Chem. Phys., 2020, 22, 15831 DOI:10.1039/D0CP00295J

Impact of anion shape on Li+ solvation and on transport properties for lithium–air batteries: a molecular dynamics study

Juliane Fiates, Yong Zhang, Luís F. M. Franco, Edward J. Maginn and Gustavo Doubek

Phys. Chem. Chem. Phys., 2020, 22, 15842 DOI:10.1039/D0CP00853B

Establishing a new hot electrons transfer channel by ion doping in a plasmonic metal/semiconductor photocatalyst

Zhiyu Wang, Jiawei Xue, Haibin Pan, Lihui Wu, Jingjing Dong, Heng Cao, Song Sun, Chen Gao, Xiaodi Zhu and Jun Bao

Phys. Chem. Chem. Phys., 2020, 22, 15795 DOI:10.1039/D0CP01625J

Issue 27

Rotational–vibrational resonance states

Attila G. Császár, Irén Simkó, Tamás Szidarovszky, Gerrit C. Groenenboom, Tijs Karman and Ad van der Avoird

Phys. Chem. Chem. Phys., 2020, 22, 15081 DOI:10.1039/D0CP00960A

A molecular perspective on Tully models for nonadiabatic dynamics

Lea M. Ibele and Basile F. E. Curchod

Phys. Chem. Chem. Phys., 2020, 22, 15183 DOI:10.1039/D0CP01353F

Supramolecular chemistry based on 4-acetylbiphenyl on Au(111)

Roberto Robles, Vladimír Zobač, Kwan Ho Au Yeung, Francesca Moresco, Christian Joachim and Nicolás Lorente

Phys. Chem. Chem. Phys., 2020, 22, 15208 DOI:10.1039/D0CP01657H

Interaction of amphiphilic coumarin with DPPC/DPPS lipid bilayer: effects of concentration and alkyl tail length

Poornima Kalyanram, Huilin Ma, Shena Marshall, Christina Goudreau, Ana Cartaya, Tyler Zimmermann, Istvan Stadler, Shikha Nangia and Anju Gupta

Phys. Chem. Chem. Phys., 2020, 22, 15197 DOI:10.1039/D0CP00696C

Issue 26

C–H oxidation enhancement on a gold nanoisland by atomic-undercoordination induced polarization

Zezhou Lin, Hajime Hirao, Changqing Sun and Xi Zhang

Phys. Chem. Chem. Phys., 2020, 22, 14458 DOI:10.1039/D0CP01117G

Metal–organic framework-based nanomaterials for photocatalytic hydrogen peroxide production

Xiaolang Chen, Yoshifumi Kondo, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis and Hiromi Yamashita

Phys. Chem. Chem. Phys., 2020, 22, 14404 DOI:10.1039/D0CP01759K

Role of divalent cation (Ba) substitution in the Li+ ion conductor LiTi2(PO4)3: a molecular dynamics study

Kartik Sau, Tamio Ikeshoji and Supriya Roy

Phys. Chem. Chem. Phys., 2020, 22, 14471 DOI:10.1039/D0CP01053G

Probing dynamics of carbon dioxide in a metal–organic framework under high pressure by high-resolution solid-state NMR

Munehiro Inukai, Takuya Kurihara, Yasuto Noda, Weiming Jiang, Kiyonori Takegoshi, Naoki Ogiwara, Hiroshi Kitagawa and Koichi Nakamura

Phys. Chem. Chem. Phys., 2020, 22, 14465 DOI:10.1039/D0CP01216E

Issue 25

Pseudo-ternary LiBH4·LiCl·P2S5 system as structurally disordered bulk electrolyte for all-solid-state lithium batteries

Abdelouahab El Kharbachi, Julia Wind, Amund Ruud, Astrid B. Høgset, Magnus M. Nygård, Junxian Zhang, Magnus H. Sørby, Sangryun Kim, Fermin Cuevas, Shin-ichi Orimo, Maximilian Fichtner, Michel Latroche, Helmer Fjellvåg and Bjørn C. Hauback

Phys. Chem. Chem. Phys., 2020, 22, 13872 DOI:10.1039/D0CP01334J

Excimer-origin CPL vs. monomer-origin magnetic CPL in photo-excited chiral binaphthyl-ester-pyrenes: critical role of ester direction

Hana Okada, Nobuyuki Hara, Daiki Kaji, Motohiro Shizuma, Michiya Fujuiki and Yoshitane Imai

Phys. Chem. Chem. Phys., 2020, 22, 13862 DOI:10.1039/D0CP02215B

A rotational study of the AlaAla dipeptide

I. León, E. R. Alonso, S. Mata and J. L. Alonso

Phys. Chem. Chem. Phys., 2020, 22, 13867 DOI:10.1039/D0CP01043J

VUV photoionization dynamics of the C60 buckminsterfullerene: 2D-matrix photoelectron spectroscopy in an astrophysical context

Helgi Rafn Hrodmarsson, Gustavo A. Garcia, Harold Linnartz and Laurent Nahon

Phys. Chem. Chem. Phys., 2020, 22, 13880 DOI:10.1039/D0CP01210F

Issue 24

Density functional theory study of superoxide ions as impurities in alkali halides

Alexander S. Tygesen, Nicolai R. Mathiesen, Jin Hyun Chang and Juan María García-Lastra

Phys. Chem. Chem. Phys., 2020, 22, 13378 DOI:10.1039/D0CP00719F

In cell Gd3+-based site-directed spin labeling and EPR spectroscopy of eGFP

Svetlana Kucher, Sergej Korneev, Johann P. Klare, Daniel Klose and Heinz-Jürgen Steinhoff

Phys. Chem. Chem. Phys., 2020, 22, 13358 DOI:10.1039/D0CP01930E

UV photobleaching of carbon nanodots investigated by in situ optical methods

A. V. Longo, A. Sciortino, M. Cannas and F. Messina

Phys. Chem. Chem. Phys., 2020, 22, 13398 DOI:10.1039/D0CP00952K

The impact of reaction rate on the formation of flow-driven confined precipitate patterns

Edina Balog, Paszkál Papp, Ágota Tóth, Dezső Horváth and Gábor Schuszter

Phys. Chem. Chem. Phys., 2020, 22, 13390 DOI:10.1039/D0CP01036G

Issue 23

Signature of a conical intersection in the dissociative photoionization of formaldehyde

Alexandre Zanchet, Gustavo A. García, Laurent Nahon, Luis Bañares and Sonia Marggi Poullain

Phys. Chem. Chem. Phys., 2020, 22, 12886 DOI:10.1039/D0CP01267J

Substrate water exchange in the S2 state of photosystem II is dependent on the conformation of the Mn4Ca cluster

Casper de Lichtenberg and Johannes Messinger

Phys. Chem. Chem. Phys., 2020, 22, 12894 DOI:10.1039/D0CP01380C

Theoretical formulation of Li3a+bNaXb (X = halogen) as a potential artificial solid electrolyte interphase (ASEI) to protect the Li anode

Junwu Sang, Yuran Yu, Zhuo Wang and Guosheng Shao

Phys. Chem. Chem. Phys., 2020, 22, 12918 DOI:10.1039/D0CP00151A

Oxygen K-shell spectroscopy of isolated progressively solvated peptide

Aleksandar R. Milosavljević, Kari Jänkälä, Miloš Lj. Ranković, Francis Canon, John Bozek, Christophe Nicolas and Alexandre Giuliani

Phys. Chem. Chem. Phys., 2020, 22, 12909 DOI:10.1039/D0CP00994F

Issue 22

Theoretical and experimental investigation on the intersystem crossing kinetics in benzothioxanthene imide luminophores, and their dependence on substituent effects

Laura Abad Galán, José M. Andrés Castán, Clément Dalinot, Pablo Simón Marqués, Philippe Blanchard, Olivier Maury, Clément Cabanetos, Tangui Le Bahers and Cyrille Monnereau

Phys. Chem. Chem. Phys., 2020, 22, 12373 DOI:10.1039/D0CP01072C

Proton transfer dynamics modified by CH-stretching excitation

Tim Michaelsen, Björn Bastian, Patrick Strübin, Jennifer Meyer and Roland Wester

Phys. Chem. Chem. Phys., 2020, 22, 12382 DOI:10.1039/D0CP00727G

Chemical potentials of electric double layers at metal–electrolyte interfaces: dependence on electrolyte concentration and electrode materials, and application to field-effect transistors

Chihiro Nanjo, Daisuke Yokogawa, Michio M. Matsushita and Kunio Awaga

Phys. Chem. Chem. Phys., 2020, 22, 12395 DOI:10.1039/D0CP00423E

A computational exploration of the 1D TiS2(en) nanostructure for lithium ion batteries

Chun-Hao Huang, Chun-Chih Chang and Elise Y. Li

Phys. Chem. Chem. Phys., 2020, 22, 12389 DOI:10.1039/C9CP04675E

 

Issue 21

Liquid ToF-SIMS revealing the oil, water, and surfactant interface evolution

Yanjie Shen, Jenn Yao, Jiyoung Son, Zihua Zhu and Xiao-Ying Yu

Phys. Chem. Chem. Phys., 2020, 22, 11771 DOI:10.1039/D0CP00528B

Propene oxidation catalysis and electronic structure of M55 particles (M = Pd or Rh): differences and similarities between Pd55 and Rh55

Bo Zhu, Masahiro Ehara and Shigeyoshi Sakaki

Phys. Chem. Chem. Phys., 2020, 22, 11783 DOI:10.1039/D0CP00169D

Wetting state transition of a liquid gallium drop at the nanoscale

Meng Yan, Tao Li, Peiru Zheng, Rubin Wei, Yanyan Jiang and Hui Li

Phys. Chem. Chem. Phys., 2020, 22, 11809 DOI:10.1039/D0CP00985G

Time-resolved, broadband UV-absorption spectrometry measurements of Criegee intermediate kinetics using a new photolytic precursor: unimolecular decomposition of CH2OO and its reaction with formic acid

Jari Peltola, Prasenjit Seal, Anni Inkilä and Arkke Eskola

Phys. Chem. Chem. Phys., 2020, 22, 11797 DOI:10.1039/D0CP00302F

Issue 20

The dynamic ligand field of a molecular qubit: decoherence through spin–phonon coupling

Ruben Mirzoyan and Ryan G. Hadt

Phys. Chem. Chem. Phys., 2020, 22, 11249 DOI:10.1039/D0CP00852D

Universal crossed beam imaging studies of polyatomic reaction dynamics

Hongwei Li and Arthur G. Suits

Phys. Chem. Chem. Phys., 2020, 22, 11126 DOI:10.1039/D0CP00522C

F-doping of nanostructured ZnO: a way to modify structural, electronic, and surface properties

Elisabeth Hannah Wolf, Marie-Mathilde Millet, Friedrich Seitz, Frenio A. Redeker, Wiebke Riedel, Gudrun Scholz, Walid Hetaba, Detre Teschner, Sabine Wrabetz, Frank Girgsdies, Alexander Klyushin, Thomas Risse, Sebastian Riedel and Elias Frei

Phys. Chem. Chem. Phys., 2020, 22, 11273 DOI:10.1039/D0CP00545B

Monolayer Ti2C MXene: manipulating magnetic properties and electronic structures by an electric field

Peng Lv, Yan-Li Li and Jia-Fu Wang

Phys. Chem. Chem. Phys., 2020, 22, 11266 DOI:10.1039/D0CP00507J

Issue 19

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 DOI:10.1039/C9CP06960G

Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical conditions

Sung Sakong and Axel Groß

Phys. Chem. Chem. Phys., 2020, 22, 10431 DOI:10.1039/C9CP06584A

Unraveling the mechanism of biomimetic hydrogen fuel production – a first principles molecular dynamics study

Rakesh C. Puthenkalathil, Mihajlo Etinski and Bernd Ensing

Phys. Chem. Chem. Phys., 2020, 22, 10447 DOI:10.1039/C9CP06770A

Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization

Fabrizio Creazzo, Simone Pezzotti, Sana Bougueroua, Alessandra Serva, Jiri Sponer, Franz Saija, Giuseppe Cassone and Marie-Pierre Gaigeot

Phys. Chem. Chem. Phys., 2020, 22, 10438 DOI:10.1039/C9CP06970D

Issue 18

Polymeric heptazine imide by O doping and constructing van der Waals heterostructures for photocatalytic water splitting: a theoretical perspective from transition dipole moment analyses

Xirui Zhang, Chao Yu, Jintong Guan, Shicheng Jiang, Yunhui Wang, Kaiming Deng, Zhaoshun Meng and Ruifeng Lu

Phys. Chem. Chem. Phys., 2020, 22, 9915 DOI:10.1039/C9CP06092H

A method to predict both the relaxation time of quantum tunneling of magnetization and the effective barrier of magnetic reversal for a Kramers single-ion magnet

Bing Yin and Chao-Chao Li

Phys. Chem. Chem. Phys., 2020, 22, 9923 DOI:10.1039/D0CP00933D

An experimental and steered molecular dynamics simulation approach to histidine assisted liquid-phase exfoliation of graphite into few-layer graphene

Satheeshkumar Elumalai, Simahudeen Bathir Jaber, Suryanarayanan Chandrasekaran and Makoto Ogawa

Phys. Chem. Chem. Phys., 2020, 22, 9910 DOI:10.1039/D0CP01033B

Hierarchical phenomena in multicomponent liquids: simulation methods, analysis, chemistry

Michael J. Servis, Ernesto Martinez-Baez and Aurora E. Clark

Phys. Chem. Chem. Phys., 2020, 22, 9850 DOI:10.1039/D0CP00164C

Issue 17

Transient IR spectroscopy identifies key interactions and unravels new intermediates in the photocycle of a bacterial phytochrome

Joachim Kübel, Manoop Chenchiliyan, Saik Ann Ooi, Emil Gustavsson, Linnéa Isaksson, Valentyna Kuznetsova, Janne A. Ihalainen, Sebastian Westenhoff and Michał Maj

Phys. Chem. Chem. Phys., 2020, 22, 9195 DOI:10.1039/C9CP06995J

The mechanism of Mg2+ conduction in ammine magnesium borohydride promoted by a neutral molecule

Yigang Yan, Wilke Dononelli, Mathias Jørgensen, Jakob B. Grinderslev, Young-Su Lee, Young Whan Cho, Radovan Černý, Bjørk Hammer and Torben R. Jensen

Phys. Chem. Chem. Phys., 2020, 22, 9204 DOI:10.1039/D0CP00158A

Gas-phase action and fluorescence spectroscopy of mass-selected fluorescein monoanions and two derivatives

Christina Kjær, Rikke F. Hansson, Christinne Hedberg, Frank Jensen, Henrik H. Jensen and Steen Brøndsted Nielsen

Phys. Chem. Chem. Phys., 2020, 22, 9210 DOI:10.1039/D0CP00453G

 

 

 

Issue 16

The effect of solvent polarity and macromolecular crowding on the viscosity sensitivity of a molecular rotor BODIPY-C10

Artūras Polita, Stepas Toliautas, Rokas Žvirblis and Aurimas Vyšniauskas

Phys. Chem. Chem. Phys., 2020, 22, 8296 DOI:10.1039/C9CP06865A

Controlling the emission frequency of graphene nanoribbon emitters based on spatially excited topological boundary states

Xiaoyan Wu, Rulin Wang, Na Liu, Hao Zou, Bin Shao, Lei Shao and ChiYung Yam

Phys. Chem. Chem. Phys., 2020, 22, 8277 DOI:10.1039/C9CP06732A

Physical properties of new ordered bimetallic phases M0.25Cd0.75PS3 (M = ZnII, NiII, CoII, MnII)

P. Fuentealba, C. Olea, H. Aguilar-Bolados, N. Audebrand, R. C. de Santana, C. Doerenkamp, H. Eckert, C. J. Magon and E. Spodine

Phys. Chem. Chem. Phys., 2020, 22, 8315 DOI:10.1039/D0CP00631A

Expansion dynamics and chemistry evolution in ultrafast laser filament produced plasmas

Elizabeth J. Kautz, Jeremy Yeak, Bruce E. Bernacki, Mark C. Phillips and Sivanandan S. Harilal

Phys. Chem. Chem. Phys., 2020, 22, 8304 DOI:10.1039/D0CP00078G

Issue 15

Engineering work function of graphene oxide from p to n type using a low power atmospheric pressure plasma jet

Avishek Dey, Paheli Ghosh, James Bowen, Nicholas St. J. Braithwaite and Satheesh Krishnamurthy

Phys. Chem. Chem. Phys., 2020, 22, 7685 DOI:10.1039/C9CP06174F

The influence of intermolecular coupling on electron and ion transport in differently substituted phthalocyanine thin films as electrochromic materials: a chemistry application of the Goldilocks principle

Thi Hai Quyen Nguyen, Marius Pelmuş, Christopher Colomier, Sergiu M. Gorun and Derck Schlettwein

Phys. Chem. Chem. Phys., 2020, 22, 7699 DOI:10.1039/C9CP06709D

Hydration structure and water exchange kinetics at xenotime–water interfaces: implications for rare earth minerals separation

Santanu Roy, Lili Wu, Sriram Goverapet Srinivasan, Andrew G. Stack, Alexandra Navrotsky and Vyacheslav S. Bryantsev

Phys. Chem. Chem. Phys., 2020, 22, 7719 DOI:10.1039/D0CP00087F

On the wetting translucency of hexagonal boron nitride

Enrique Wagemann, Yanbin Wang, Siddhartha Das and Sushanta K. Mitra

Phys. Chem. Chem. Phys., 2020, 22, 7710 DOI:10.1039/D0CP00200C

 

Issue 14

Automated exploration of the low-energy chemical space with fast quantum chemical methods

Philipp Pracht, Fabian Bohle and Stefan Grimme

Phys. Chem. Chem. Phys., 2020, 22, 7169 DOI:10.1039/C9CP06869D

Heat trapping in a nano-layered microenvironment: estimation of temperature by thermal sensing molecules

Vivek Ramakrishnan, Yu Nabetani, Daisuke Yamamoto, Hiroshi Tachibana and Haruo Inoue

Phys. Chem. Chem. Phys., 2020, 22, 7201 DOI:10.1039/C9CP05817F

Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes χ-CD·B12X122− (χ = α, β, γ; X = H, F)

Zhipeng Li, Yanrong Jiang, Qinqin Yuan, Jonas Warneke, Zhubin Hu, Yan Yang, Haitao Sun, Zhenrong Sun and Xue-Bin Wang

Phys. Chem. Chem. Phys., 2020, 22, 7193 DOI:10.1039/D0CP00700E

 

Issue 13

Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

Sharma S. R. K. C. Yamijala, Ravindra Shinde and Bryan M. Wong

Phys. Chem. Chem. Phys., 2020, 22, 6804 DOI:10.1039/C9CP06797C

Kinetic selection of nonradiative excitation in photonic nanoparticles Gd2O3:Er

Anatoly Zatsepin and Yulia Kuznetsova

Phys. Chem. Chem. Phys., 2020, 22, 6818 DOI:10.1039/C9CP06876G

Desorption products during linear heating of copper zeolites with pre-adsorbed methanol

Xueting Wang, Adam A. Arvidsson, Magnus Skoglundh, Anders Hellman and Per-Anders Carlsson

Phys. Chem. Chem. Phys., 2020, 22, 6809 DOI:10.1039/C9CP05479K

Issue 12

High throughput sequencing of in vitro selections of mRNA-displayed peptides: data analysis and applications

Celia Blanco, Samuel Verbanic, Burckhard Seelig and Irene A. Chen

Phys. Chem. Chem. Phys., 2020, 22, 6492 DOI:10.1039/C9CP05912A

Femtosecond-to-nanosecond dynamics of flavin mononucleotide monitored by stimulated Raman spectroscopy and simulations

Prokopis C. Andrikopoulos, Yingliang Liu, Alessandra Picchiotti, Nils Lenngren, Miroslav Kloz, Aditya S. Chaudhari, Martin Precek, Mateusz Rebarz, Jakob Andreasson, Janos Hajdu, Bohdan Schneider and Gustavo Fuertes

Phys. Chem. Chem. Phys., 2020, 22, 6538 DOI:10.1039/C9CP04918E

Evidence and evolution of Criegee intermediates, hydroperoxides and secondary organic aerosols formed via ozonolysis of α-pinene

Arnab Bagchi, Youqing Yu, Jhih-Hong Huang, Cheng-Cheng Tsai, Wei-Ping Hu and Chia C. Wang

Phys. Chem. Chem. Phys., 2020, 22, 6528 DOI:10.1039/C9CP06306D

 

Issue 11

A new non-diffusional gas bubble production route in used nuclear fuel: implications for fission gas release, cladding corrosion, and next generation fuel design

Jon M. Schwantes, Jacob L. Bair, Edgar C. Buck, Ram Devanathan, Sean H. Kessler, Timothy G. Lach, Jason M. Lonergan, Bruce K. McNamara, Camille J. Palmer and Richard A. Clark

Phys. Chem. Chem. Phys., 2020, 22, 6086 DOI:10.1039/C9CP05363H

Impact of the reaction pathway on the final product in on-surface synthesis

Antje Kutz, Md Taibur Rahman, Ville Haapasilta, Chiara Venturini, Ralf Bechstein, André Gordon, Adam S. Foster and Angelika Kühnle

Phys. Chem. Chem. Phys., 2020, 22, 6109 DOI:10.1039/C9CP06044H

Dissociation of the FEBID precursor cis-Pt(CO)2Cl2 driven by low-energy electrons

Filipe Ferreira da Silva, Rachel M. Thorman, Ragnar Bjornsson, Hang Lu, Lisa McElwee-White and Oddur Ingólfsson

Phys. Chem. Chem. Phys., 2020, 22, 6100 DOI:10.1039/C9CP06633K

 

 

Issue 10

Interleaflet coupling of n-alkane incorporated bilayers

Hatsuho Usuda, Mafumi Hishida, Elizabeth G. Kelley, Yasuhisa Yamamura, Michihiro Nagao and Kazuya Saito

Phys. Chem. Chem. Phys., 2020, 22, 5418 DOI:10.1039/C9CP06059F

Cryo-temperature effects on membrane protein structure and dynamics

Rukmankesh Mehra, Budheswar Dehury and Kasper P. Kepp

Phys. Chem. Chem. Phys., 2020, 22, 5427 DOI:10.1039/C9CP06723J

A microfluidic study of synergic liquid–liquid extraction of rare earth elements

Asmae El Maangar, Johannes Theisen, Christophe Penisson, Thomas Zemb and Jean-Christophe P. Gabriel

Phys. Chem. Chem. Phys., 2020, 22, 5449 DOI:10.1039/C9CP06569E

A multiscale investigation elucidating the structural complexities and electrochemical properties of layered–layered composite cathode materials synthesized at low temperatures

Songyoot Kaewmala, Narinthorn Wiriya, Patcharapohn Chantrasuwan, Visittapong Yordsri, Wanwisa Limphirat, Shoaib Muhammad, Won-Sub Yoon, Jeffrey Nash, Sutham Srilomsak, Pimpa Limthongkul and Nonglak Meethong

Phys. Chem. Chem. Phys., 2020, 22, 5439 DOI:10.1039/C9CP06165G

Issue 9

Record-high stability and compactness of multiply-charged clusters aided by selected terminal groups

Ming Min Zhong, Hong Fang and Puru Jena

Phys. Chem. Chem. Phys., 2020, 22, 4880 DOI:10.1039/C9CP06215G

Symmetry and 1H NMR chemical shifts of short hydrogen bonds: impact of electronic and nuclear quantum effects

Shengmin Zhou and Lu Wang

Phys. Chem. Chem. Phys., 2020, 22, 4884 DOI:10.1039/C9CP06840F

Dissecting intermolecular interactions in the condensed phase of ibuprofen and related compounds: the specific role and quantification of hydrogen bonding and dispersion forces

  1. N. Emel’yanenko, P. Stange, J. Feder-Kubis, S. P. Verevkin and R. Ludwig

Phys. Chem. Chem. Phys., 2020, 22, 4896 DOI:10.1039/C9CP06641A

 

 

Issue 8

Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces

Gábor Czakó, Tibor Győri, Balázs Olasz, Dóra Papp, István Szabó, Viktor Tajti and Domonkos A. Tasi

Phys. Chem. Chem. Phys., 2020, 22, 4298 DOI:10.1039/C9CP04944D

Ion–ion interactions enhance aluminum solubility in alkaline suspensions of nano-gibbsite (α-Al(OH)3) with sodium nitrite/nitrate

Mateusz Dembowski, Michelle M. Snyder, Calvin H. Delegard, Jacob G. Reynolds, Trent R. Graham, Hsiu-Wen Wang, Ian I. Leavy, Steven R. Baum, Odeta Qafoku, Matthew S. Fountain, Kevin M. Rosso, Sue B. Clark and Carolyn I. Pearce

Phys. Chem. Chem. Phys., 2020, 22, 4368 DOI:10.1039/C9CP05856G

From the perspectives of DFT calculations, thermodynamic modeling, and kinetic Monte Carlo simulations: the interaction between hydrogen and Sc2C monolayers

Thong Nguyen-Minh Le, Cheng-chau Chiu and Jer-Lai Kuo

Phys. Chem. Chem. Phys., 2020, 22, 4387 DOI:10.1039/C9CP05796J

Photodissociation dynamics of H2O and D2O via the (1A1) electronic state

Yao Chang, Jiami Zhou, Zijie Luo, Zhichao Chen, Zhigang He, Shengrui Yu, Li Che, Guorong Wu, Xingan Wang, Kaijun Yuan and Xueming Yang

Phys. Chem. Chem. Phys., 2020, 22, 4379 DOI:10.1039/C9CP05321B

Issue 7

Importance of self-interaction-error removal in density functional calculations on water cluster anions

Jorge Vargas, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar A. Jackson and Rajendra R. Zope

Phys. Chem. Chem. Phys., 2020, 22, 3789 DOI:10.1039/C9CP06106A

A general topological network criterion for exploring the structure of icy nanoribbons and monolayers

Amrita Goswami and Jayant K. Singh

Phys. Chem. Chem. Phys., 2020, 22, 3800 DOI:10.1039/C9CP04902A

Direct investigation of chalcogen bonds by multinuclear solid-state magnetic resonance and vibrational spectroscopy

Vijith Kumar, Yijue Xu, César Leroy and David L. Bryce

Phys. Chem. Chem. Phys., 2020, 22, 3817 DOI:10.1039/C9CP06267J

Hyperfine structure of the NaCs b3Π2 state near the dissociation limit 3S1/2 + 6P3/2 observed with ultracold atomic photoassociation

Xiaofeng Wang, Wenliang Liu, Yuqing Li, Jizhou Wu, Vladimir B. Sovkov, Jie Ma, Sofiia Onishchenko, Peng Li, Yongming Fu, Dan Li, Qunchao Fan, Liantuan Xiao and Suotang Jia

Phys. Chem. Chem. Phys., 2020, 22, 3809 DOI:10.1039/C9CP05870B

Issue 6

Statistical molecular fragmentation: which parameters influence the branching ratios?

Pierre Désesquelles, Nguyen-Thi Van-Oanh, Sébastien Thomas and Dominik Domin

Phys. Chem. Chem. Phys., 2020, 22, 3160 DOI:10.1039/C9CP05095G

Control of the deprotonation of terephthalic acid assemblies on Ag(111) studied by DFT calculations and low temperature scanning tunneling microscopy

Jeanne Heintz, Corentin Durand, Hao Tang and Roland Coratger

Phys. Chem. Chem. Phys., 2020, 22, 3173 DOI:10.1039/C9CP05151A

DNP NMR spectroscopy of cross-linked organic polymers: rational guidelines towards optimal sample preparation

Shinji Tanaka, Wei-Chih Liao, Atsuko Ogawa, Kazuhiko Sato and Christophe Copéret

Phys. Chem. Chem. Phys., 2020, 22, 3184 DOI:10.1039/C9CP05208A

 

 

 

Issue 5

Photoinduced anisotropic distortion as the electron trapping site of tungsten trioxide by ultrafast W L1-edge X-ray absorption spectroscopy with full potential multiple scattering calculations

Akihiro Koide, Yohei Uemura, Daiki Kido, Yuki Wakisaka, Satoru Takakusagi, Bunsho Ohtani, Yasuhiro Niwa, Shunsuke Nozawa, Kohei Ichiyanagi, Ryo Fukaya, Shin-ichi Adachi, Tetsuo Katayama, Tadashi Togashi, Shigeki Owada, Makina Yabashi, Yusaku Yamamoto, Misaki Katayama, Keisuke Hatada, Toshihiko Yokoyama and Kiyotaka Asakura

Phys. Chem. Chem. Phys., 2020, 22, 2615 DOI:10.1039/C9CP01332F

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 DOI:10.1039/C9CP03658J

From atoms to aerosols: probing clusters and nanoparticles with synchrotron based mass spectrometry and X-ray spectroscopy

Musahid Ahmed and Oleg Kostko

Phys. Chem. Chem. Phys., 2020, 22, 2713 DOI:10.1039/C9CP05802H

How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core–valence separation

Kaushik D. Nanda, Marta L. Vidal, Rasmus Faber, Sonia Coriani and Anna I. Krylov

Phys. Chem. Chem. Phys., 2020, 22, 2629 DOI:10.1039/C9CP03688A

Issue 4

Investigation of the Mn dopant-enhanced photoluminescence performance of lead-free Cs2AgInCl6 double perovskite crystals

Wentiao Wu, Wei-Yan Cong, ChengBo Guan, Hui Sun, Ruotong Yin, Gan Yu and Ying-Bo Lu

Phys. Chem. Chem. Phys., 2020, 22, 1815 DOI:10.1039/C9CP05236D

A space-confined strategy toward large-area two-dimensional crystals of ionic liquid

Yumiao Lu, Wei Chen, Yanlei Wang, Feng Huo, Lan Zhang, Hongyan He and Suojiang Zhang

Phys. Chem. Chem. Phys., 2020, 22, 1820 DOI:10.1039/C9CP04467A

A first-principles study on the influences of metal species Al, Zr, Mo and Tc on the mechanical properties of U3Si2

Haigen Gao, Yande Liu, Jun Hu and Xiong Li

Phys. Chem. Chem. Phys., 2020, 22, 1833 DOI:10.1039/C9CP03814K

Aromatic ouroboroi: heterocycles involving a σ-donor–acceptor bond and 4n + 2 π-electrons

Rodrigo Báez-Grez, Diego Inostroza, Victor García, Alejandro Vásquez-Espinal, Kelling J. Donald and William Tiznado

Phys. Chem. Chem. Phys., 2020, 22, 1826 DOI:10.1039/C9CP05071J

 

Issue 3

Binding modes of carboxylic acids on cobalt nanoparticles

Barbara Farkaš, Umberto Terranova and Nora H. de Leeuw

Phys. Chem. Chem. Phys., 2020, 22, 985 DOI:10.1039/C9CP04485J

Spin-dependent charge transfer at chiral electrodes probed by magnetic resonance

Felix Blumenschein, Mika Tamski, Christophe Roussel, Eilam Z. B. Smolinsky, Francesco Tassinari, Ron Naaman and Jean-Philippe Ansermet

Phys. Chem. Chem. Phys., 2020, 22, 997 DOI:10.1039/C9CP04681J

Temperature-dependence of the dielectric relaxation of water using non-polarizable water models

Piotr Zarzycki and Benjamin Gilbert

Phys. Chem. Chem. Phys., 2020, 22, 1011 DOI:10.1039/C9CP04578C

Kinetic analysis of microwave-enhanced cellulose dissolution in ionic solvents

Pablo B. Sánchez, Shuntaro Tsubaki, Agílio A. H. Pádua and Yuji Wada

Phys. Chem. Chem. Phys., 2020, 22, 1003 DOI:10.1039/C9CP06239D

 

Issue 2

 
Synchronously voltage-manipulable spin reversing and selecting assisted by exchange coupling in a monomeric dimer with magnetic interface

Yong-Chen Xiong, Wang-Huai Zhou, Nan Nan, Ya-Nan Ma and Wei Li

Phys. Chem. Chem. Phys., 2020, 22, 422 DOI:10.1039/C9CP05316F

Mechanism of highly enhanced hydrogen storage by two-dimensional 1T′ MoS2

Junyu Chen, Jiamu Cao, Jing Zhou, Yufeng Zhang, Mingxue Li, Weiqi Wang, Junfeng Liu and Xiaowei Liu

Phys. Chem. Chem. Phys., 2020, 22, 430 DOI:10.1039/C9CP04402G

Observation of hydroperoxyethyl formate from the reaction between the methyl Criegee intermediate and formic acid

Carlos Cabezas and Yasuki Endo

Phys. Chem. Chem. Phys., 2020, 22, 446 DOI:10.1039/C9CP05030B

Entropic restrictions control the electric conductance of superprotonic ionic solids

Iván Santamaría-Holek, Aldo Ledesma-Durán, S. I. Hernández, C. García-Alcántara, Andreu Andrio and Vicente Compañ

Phys. Chem. Chem. Phys., 2020, 22, 437 DOI:10.1039/C9CP05486C

 

Issue 1

p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations

Weiwei Wang, Yang Zhong, Dahuai Zheng, Hongde Liu, Yongfa Kong, Lixin Zhang, Rupp Romano and Jingjun Xu

Phys. Chem. Chem. Phys., 2020, 22, 20 DOI:10.1039/C9CP05019A

Atomically dispersed platinum on low index and stepped ceria surfaces: phase diagrams and stability analysis

Xing Wang, Jeroen A. van Bokhoven and Dennis Palagin

Phys. Chem. Chem. Phys., 2020, 22, 28 DOI:10.1039/C9CP04973H

Enhanced VOC of two-dimensional Ruddlesden–Popper perovskite solar cells using binary synergetic organic spacer cations

Juan Meng, Dandan Song, Di Huang, Yang Li, Yaoyao Li, Ayman Maqsood, Suling Zhao, Bo Qiao, Haina Zhu and Zheng Xu

Phys. Chem. Chem. Phys., 2020, 22, 54 DOI:10.1039/C9CP04018H

High-throughput HSE study on the doping effect in anatase TiO2

Jiahua Liu, Mouyi Weng, Sibai Li, Xin Chen, Jianhang Cen, Jianshu Jie, Weiji Xiao, Jiaxin Zheng and Feng Pan

Phys. Chem. Chem. Phys., 2020, 22, 39 DOI:10.1039/C9CP04591K

 

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Open for Nominations: 2021 PCCP Emerging Investigator Lectureship and Themed Issue

Do you know an outstanding emerging scientist who deserves recognition?

Now welcoming nominations for the 2021 PCCP Emerging Investigator Lectureship and Themed Issue.

PCCP Emerging Investigator Lectureship

Lectureship and Themed Issue details

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

The lectureship recipient will receive £1000 to cover travel and accommodation costs to attend and present at a leading international meeting in 2021. The recipient will also be invited to contribute a Perspective article to PCCP. In addition, selected nominees will be invited to submit to the PCCP Emerging Investigator Themed Issue. You can read the inaugural 2020 Emerging Investigator Themed Issue here.

Eligibility
To be eligible for the lectureship and themed issue, 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 nomination form and a letter of recommendation.
•    Nominators may only nominate one candidate for consideration per year.
•    Individuals cannot nominate themselves for consideration.
•    Selection will be made by the PCCP Editorial Board. The Lectureship winner will be selected in quarter four of 2020 and announced before the end of the year.
•    The Lectureship 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.
•    Selected shortlisted nominees, as chosen by the PCCP Editorial Board, will be invited to submit to the 2021 PCCP Emerging Investigator Themed Issue following the Lectureship winner selection.

Submit a nomination
To be considered for the 2021 Lectureship and Themed Issue, the following must be sent to the Editorial Office
•    A letter of recommendation
•    A complete nomination form 

Submission deadline: 14 September 2020

 

Download nomination form 

Submit nomination with letter of recommendation

 

Find out more about our previous winner’s: 

Dr Federico Calle-Vallejo, University of Barcelona (2019 winner)
Professor Debashree Ghosh, Indian Association for the Cultivation of Science (2018 winner)
Professor Ryan P. Steele, University of Utah (2017 winner) 
Dr David Glowacki, University of Bristol (2016 winner)
Read a selection of their work in the PCCP Emerging Investigator Lectureship Winners Collection.

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PCCP Editor’s Choice: John Zhang Selects Outstanding Articles. Read now for free

Associate Editor John Zhang has selected some outstanding research to share with you from Physical Chemistry Chemical Physics (PCCP). Read them now for free until the end of October 2020!

John Zhang is professor of chemistry at New York University Shanghai and Director of NYU-ECNU Center for Computational Chemistry at NYU Shanghai. His current research focuses on protein structure and dynamics, fragment quantum chemistry study of biomolecules, polarizable force field, protein-ligand interaction, protein-protein interaction, ab initio molecular dynamics study of biomolecules and computational drug design.

Submit your research to John here

Read John’s choices for free now:

Perspective
Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?
Mattia Bondanza, Michele Nottoli, Lorenzo Cupellini, Filippo Lipparini and Benedetta Mennucci
Phys. Chem. Chem. Phys., 2020, Advance Article. DOI: 10.1039/D0CP02119A

Paper
On the polarization of ligands by proteins
Soohaeng Yoo Willow, Bing Xie, Jason Lawrence, Robert S. Eisenberg and David D. L. Minh
Phys. Chem. Chem. Phys., 2020, 22, 12044-12057. DOI: 10.1039/D0CP00376J

Paper
Are 2D fingerprints still valuable for drug discovery?
Kaifu Gao, Duc Duy Nguyen, Vishnu Sresht, Alan M. Mathiowetz, Meihua Tu and Guo-Wei Wei
Phys. Chem. Chem. Phys., 2020, 22, 8373-8390. DOI: 10.1039/D0CP00305K

Paper
Impact of electronic polarizability on protein-functional group interactions
Himanshu Goel, Wenbo Yu, Vincent D. Ustach, Asaminew H. Aytenfisu, Delin Sun and Alexander D. MacKerell
Phys. Chem. Chem. Phys., 2020, 22, 6848-6860. DOI: 10.1039/D0CP00088D

Paper
How do mutations affect the structural characteristics and substrate binding of CYP21A2? An investigation by molecular dynamics simulations
Baihui Lin, Hongxing Zhang and Qingchuan Zheng
Phys. Chem. Chem. Phys., 2020, 22, 8870-8877. DOI: 10.1039/D0CP00763C

 

We hope you enjoy reading the articles.

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Submissions still welcome to the Quantum Computing and Quantum Information Storage themed collection

Submission deadline 30 July 2020. We know that this is a very challenging time for everyone, for many different reasons. If you are interested in submitting but will struggle to meet this deadline let us know and we will work out an answer together. Contact the journal at pccp@rsc.org

The submission deadline is fast approaching for the Physical Chemistry Chemical Physics (PCCP) Themed Collection 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.

If you are interested in submitting a manuscript but are facing issues with the deadline or other aspects of the publishing process due to COVID-19, please get in touch to discuss options with the Editorial Office.

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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PCCP Editor’s Choice: Ron Naaman Selects Outstanding Articles. Read now for free

Associate Editor Ron Naaman has selected some outstanding research to share with you from Physical Chemistry Chemical Physics (PCCP). Read them now for free until the end of September 2020!

Born in Israel, Professor Ron Naaman earned his BSc in 1973 from Ben-Gurion University of the Negev, and his PhD in 1978 from the Weizmann Institute of Science. He worked as a postdoctoral researcher at Stanford University in California, and spent a year in the Department of Chemistry at Harvard University. In 1981, Professor Naaman joined the Weizmann Institute. From 1989-1995, Ron chaired the Institute’s Chemical Services Unit and from 1995-2000, he headed the Department of Chemical Physics. From 2008-2010, Prof. Naaman was the Chair of the Scientific Council at the Institute. Professor Naaman is the incumbent of the Aryeh and Mintzi Katzman Professorial Chair. His research focusses on studying interaction of electrons and their spin with organic and bio-related molecules.

 Submit your research to Ron here

Read Ron’s choices for free now:

Paper
Synergies and compromises between charge and energy transfers in three-component organic solar cells
Camillo Sartorio, Giuliana Giuliano, Michelangelo Scopelliti, Valeria Vetri, Maurizio Leone and Bruno Pignataro
Phys. Chem. Chem. Phys., 2020, 22, 8344-8352. DOI: 10.1039/D0CP00336K

Paper
Electric control of magnetization in an amorphous Co–Fe–Ta–B–O film by resistive switching
Siqi Yin, Chengyue Xiong, Cheng Chen and Xiaozhong Zhang
Phys. Chem. Chem. Phys., 2020, 22, 8672-8678. DOI: 10.1039/D0CP00824A

Paper
Electric-field control of single-molecule tautomerization
Shai Mangel, Maxim Skripnik, Katharina Polyudov, Christian Dette, Tobias Wollandt, Paul Punke, Dongzhe Li, Roberto Urcuyo, Fabian Pauly, Soon Jung Jung and Klaus Kern
Phys. Chem. Chem. Phys., 2020, 22, 6370-6375. DOI: 10.1039/C9CP06868F

Paper
Electric-field-mediated magnetic properties of all-oxide CoFe2O4/La0.67Sr0.33MnO3/Pb(Mg1/3Nb2/3)0.7Ti0.3O3 heterostructure
Ping Wang, Chao Jin, Dong Li, Yuchen Wang, Shasha Liu, Xinyue Wang, Xin Pang, Dongxing Zheng, Wanchao Zheng, Rongkun Zheng and Haili Bai
Phys. Chem. Chem. Phys., 2020, 22, 12651-12657. DOI: 10.1039/D0CP01374A

 

We hope you enjoy reading the articles.

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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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PCCP Editor’s Choice: Luis Bañares Selects Outstanding Articles. Read now for free

Associate Editor Luis Bañares has selected some outstanding research to share with you from Physical Chemistry Chemical Physics (PCCP). Read them now for free until the end of August 2020!

Professor Luis Bañares is Chair of Physical Chemistry and Director of the Centre for Ultrafast Lasers at Universidad Complutense de Madrid (UCM), Spain. His research interests are related to experimental and theoretical chemical reaction dynamics and femtochemistry. His work focuses on the understanding of fundamental chemical reactions and photodissociation processes at a molecular level.

Submit your research to Luis here

Read Luis’s choices for free now:

Paper
State-to-state photodissociation dynamics of CO2 around 108 nm: the O(1S) atom channel
Jiami Zhou, Zijie Luo, Jiayue Yang, Yao Chang, Zhiguo Zhang, Yong Yu, Qinming Li, Gongkui Cheng, Zhichao Chen, Zhigang He, Li Che, Shengrui Yu, Guorong Wu, Kaijun Yuan and  Xueming Yang
Phys. Chem. Chem. Phys., 2020, 22, 6260-6265. DOI: 10.1039/C9CP06919D

Paper
Formation of highly excited iodine atoms from multiphoton excitation of CH3I
Kristján Matthíasson, Greta Koumarianou, Meng-Xu Jiang, Pavle Glodic, Peter C. Samartzis and Ágúst Kvaran
Phys. Chem. Chem. Phys., 2020, 22, 4984-4992. DOI: 10.1039/C9CP06242D

Paper
Laser-induced alignment dynamics of gas phase CS2 dimers
Adam S. Chatterley, Mia O. Baatrup, Constant A. Schouder and Henrik Stapelfeldt
Phys. Chem. Chem. Phys., 2020, 22, 3245-3253. DOI: 10.1039/C9CP06260B

Paper
Photoelectron spectroscopy of boron-containing reactive intermediates using synchrotron radiation: BH2, BH, and BF
P. Mukhopadhyay, D. Schleier, I. Fischer, J.-C. Loison, C. Alcaraz and G. A. Garcia
Phys. Chem. Chem. Phys., 2020, 22, 1027-1034. DOI: 10.1039/C9CP06010C

Paper
Time-resolved formation of excited atomic and molecular states in XUV-induced nanoplasmas in ammonia clusters
Rupert Michiels, Aaron C. LaForge, Matthias Bohlen, Carlo Callegari, Andrew Clark, Aaron von Conta, Marcello Coreno, Michele Di Fraia, Marcel Drabbels, Paola Finetti, Martin Huppert, Veronica Oliver, Oksana Plekan, Kevin C. Prince, Stefano Stranges, Vít Svoboda, Hans Jakob Wörner and Frank Stienkemeier
Phys. Chem. Chem. Phys., 2020, 22, 7828-7834. DOI: 10.1039/D0CP00669F

We hope you enjoy reading the articles.

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Gordon F. Kirkbright and Edward Steers Bursary Awards, 2021

The Gordon F. Kirkbright bursary award is a prestigious annual award that assists a promising early career scientist of any nation to attend a recognised scientific meeting or visit a place of learning. The fund for this bursary was established in 1985 as a memorial to Professor Gordon Kirkbright in recognition of his contributions to analytical spectroscopy and to science in general.

Owing to the generosity of one of our former trustees, an eminent atomic spectroscopist, Professor Edward B.M. Steers, we are now, from 2020, in the position of being able to award an annual Edward Steers bursary, in addition to the long standing Gordon Kirkbright bursary, to similarly assist a promising early scientist engaged in or utilising analytical spectroscopic techniques.

The ABS Trust defines early career as being either a student, or an employee in a non-tenured academic post or in industry, within 7 years of award of PhD excluding career breaks. The same conditions apply to each bursary.

Applications are invited for both the 2021 Gordon Kirkbright Bursary and the 2021 Edward Steers Bursary.  Although both funds are administered by the ABS Trust, the Kirkbright award is not restricted to spectroscopists, but is open to all involved with or utilising analytical science-based techniques.

Application Forms can be downloaded via:

http://www.abstrust.org/kirkbright-and-steers-bursary-awards

or for further information visit:

http://www.abstrust.org/ or contact abstrustuk@gmail.com

 

The closing date for entries is 30 November 2020.

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Announcing Quantum Computing and Quantum Information Storage themed collection

Submit your article by 30 July 2020 to be considered

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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PCCP Prize winners selected for the 100th Chemical Society of Japan Annual meeting

To celebrate the Chemical Society of Japan’s annual meeting, for over ten years PCCP and the CSJ have partnered to select, commend and celebrate the outstanding achievements of young scientists in the community.

While sadly the 100th Annual meeting of the Chemical Society of Japan had to be cancelled due to COVID-19 developments, the PCCP Prize Certificates for Outstanding Achievement of Young Scientists in Physical Chemistry and Chemical Physics were selected and awarded as follows.

Prizes were awarded to:

Shinjiro Takano, Assistant Professor, The University of Tokyo

“Hydride-doped Gold Superatoms: Syntheses, Structures, and Transformations”

Ichiro Tanabe, Assistant Professor, Osaka University

“Development of Electrochemical Attenuated Total Reflectance Far-ultraviolet (EC-ATR-FUV) Spectroscopy”

Kiyoshi Miyata, Assistant Professor, Kyushu University

“Direct Observation of Ultrafast Electron/Structural Dynamics of molecule-based semiconductors for optoelectronics”

Yuma Morimoto, Assistant Professor, Osaka University

“Small Molecular Activation by Late-transition-metal Complexes”

 

Congratulations to the winners.

 

 

 

 

 

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