PCCP Blog

PCCP Cover Gallery 2021

03 Mar 2021

By Daphne Houston.

Issue 7

Delocalized relativistic effects, from the viewpoint of halogen bonding

Serigne Sarr, Jérôme Graton, Seyfeddine Rahali, Gilles Montavon and Nicolas Galland

Phys. Chem. Chem. Phys., 2021, 23, 4064 DOI:10.1039/D0CP05840H

Ferroelectricity in thin films driven by charges accumulated at interfaces

Cristian M. Teodorescu

Phys. Chem. Chem. Phys., 2021, 23, 4085 DOI:10.1039/D0CP05617K

Cooperative roles of chemical reactions and mechanical friction in chemical mechanical polishing of gallium nitride assisted by OH radicals: tight-binding quantum chemical molecular dynamics simulations

Kentaro Kawaguchi, Yang Wang, Jingxiang Xu, Yusuke Ootani, Yuji Higuchi, Nobuki Ozawa and Momoji Kubo

Phys. Chem. Chem. Phys., 2021, 23, 4075 DOI:10.1039/D0CP05826B

Issue 6

Surface contacts strongly influence the elasticity and thermal conductivity of silica nanoparticle fibers

Yu Cang, Bohai Liu, Sudatta Das, Xiangfan Xu, Jingli Xie, Xu Deng and George Fytas

Phys. Chem. Chem. Phys., 2021, 23, 3707 DOI:10.1039/D0CP05377E

Probing the molecular frame of uracil and thymine with high-harmonic generation spectroscopy

Eleonora Luppi and Emanuele Coccia

Phys. Chem. Chem. Phys., 2021, 23, 3729 DOI:10.1039/D0CP05559J

Entropic stabilization plays a key role in the non-uniform distribution of oxygen ions and vacancy defects in gadolinium-doped ceria

Methary Jaipal, Bharathi Bandi and Abhijit Chatterjee

Phys. Chem. Chem. Phys., 2021, 23, 3716 DOI:10.1039/D0CP03743E

Issue 5

Small energy gap revealed in CrBr₃ by scanning tunneling spectroscopy

Dinesh Baral, Zhuangen Fu, Andrei S. Zadorozhnyi, Rabindra Dulal, Aaron Wang, Narendra Shrestha, Uppalaiah Erugu, Jinke Tang, Yuri Dahnovsky, Jifa Tian and TeYu Chien

Phys. Chem. Chem. Phys., 2021, 23, 3225 DOI:10.1039/D0CP05633B

Long-lived electrets and lack of ferroelectricity in methylammonium lead bromide CH₃NH₃PbBr₃ ferroelastic single crystals

Alessandra Geddo Lehmann, Francesco Congiu, Daniela Marongiu, Andrea Mura, Alessio Filippetti, Alessandro Mattoni, Michele Saba, Guido Pegna, Valerio Sarritzu, Francesco Quochi and Giovanni Bongiovanni

Phys. Chem. Chem. Phys., 2021, 23, 3233 DOI:10.1039/D0CP05918H

Charge transport properties of open-shell graphene fragments: a computational study of the phenalenyl tilings

Wei-Chih Chen and Ito Chao

Phys. Chem. Chem. Phys., 2021, 23, 3256 DOI:10.1039/D0CP03140B

The dynamic behavior and intrinsic mechanism of CO₂ absorption by amino acid ionic liquids

Jiahuan Tong, Yuanyue Zhao, Feng Huo, Yandong Guo, Xiaodong Liang, Nicolas von Solms and Hongyan He

Phys. Chem. Chem. Phys., 2021, 23, 3246 DOI:10.1039/D0CP05735E

Issue 4

Accurate and rapid prediction of pK_a of transition metal complexes: semiempirical quantum chemistry with a data-augmented approach

Vivek Sinha, Jochem J. Laan and Evgeny A. Pidko

Phys. Chem. Chem. Phys., 2021, 23, 2557 DOI:10.1039/D0CP05281G

Recent progress in approximate quantum dynamics methods for the study of proton-coupled electron transfer reactions

Sandra E. Brown and Farnaz A. Shakib

Phys. Chem. Chem. Phys., 2021, 23, 2535 DOI:10.1039/D0CP05166G

A theoretical investigation into the role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface: NO reduction on Cu/γ-alumina

Wataru Ota, Yasuro Kojima, Saburo Hosokawa, Kentaro Teramura, Tsunehiro Tanaka and Tohru Sato

Phys. Chem. Chem. Phys., 2021, 23, 2575 DOI:10.1039/D0CP04895J

Modulation of the adsorption chemistry of a precursor in atomic layer deposition to enhance the growth per cycle of a TiO₂ thin film

Yeonchoo Cho, Sang Hyeon Kim, Byung Seok Kim, Youngjin Kim and Woojin Jeon

Phys. Chem. Chem. Phys., 2021, 23, 2568 DOI:10.1039/D0CP04176A

Issue 3

Accelerating atomistic simulations with piecewise machine-learned ab Initio potentials at a classical force field-like cost

Yaolong Zhang, Ce Hu and Bin Jiang

Phys. Chem. Chem. Phys., 2021, 23, 1815 DOI:10.1039/D0CP05089J

Collaboration between a Pt-dimer and neighboring Co–Pd atoms triggers efficient pathways for oxygen reduction reaction

Haolin Li, Sheng Dai, Dinesh Bhalothia, Jyh-Pin Chou, Alice Hu and Tsan-Yao Chen

Phys. Chem. Chem. Phys., 2021, 23, 1822 DOI:10.1039/D0CP05205A

Perspective on multi-scale simulation of thermal transport in solids and interfaces

Ming Hu and Zhonghua Yang

Phys. Chem. Chem. Phys., 2021, 23, 1785 DOI:10.1039/D0CP03372C

TD-DFT simulations of K-edge resonant inelastic X-ray scattering within the restricted subspace approximation

Vinícius Vaz da Cruz, Sebastian Eckert and Alexander Föhlisch

Phys. Chem. Chem. Phys., 2021, 23, 1835 DOI:10.1039/D0CP04726K

Issue 2

Substitution effect on the nonradiative decay and trans → cis photoisomerization route: a guideline to develop efficient cinnamate-based sunscreens

Shin-nosuke Kinoshita, Yu Harabuchi, Yoshiya Inokuchi, Satoshi Maeda, Masahiro Ehara, Kaoru Yamazaki and Takayuki Ebata

Phys. Chem. Chem. Phys., 2021, 23, 834 DOI:10.1039/D0CP04402D

Magnetic deflection of neutral sodium-doped ammonia clusters

J. V. Barnes, M. Beck, S. Hartweg, A. Luski, B. L. Yoder, J. Narevicius, E. Narevicius and R. Signorell

Phys. Chem. Chem. Phys., 2021, 23, 846 DOI:10.1039/D0CP04647G

A quantum chemical model for a series of self-assembled nanocages: the origin of stability behind the coordination-driven formation of transition metal complexes up to [M₁₂L₂₄]²⁴⁺

Yuichiro Yoshida, Satoru Iuchi and Hirofumi Sato

Phys. Chem. Chem. Phys., 2021, 23, 866 DOI:10.1039/D0CP04755D

Effects of paramagnetic fluctuations on the thermochemistry of MnO(100) surfaces in the oxygen evolution reaction

Sangmoon Yoon, Kyoungsuk Jin, Sangmin Lee, Ki Tae Nam, Miyoung Kim and Young-Kyun Kwon

Phys. Chem. Chem. Phys., 2021, 23, 859 DOI:10.1039/D0CP03779F

Issue 1

Thermal enhancement of upconversion emission in nanocrystals: a comprehensive summary

Rui Shi, Eduardo D. Martinez, Carlos D. S. Brites and Luís D. Carlos

Phys. Chem. Chem. Phys., 2021, 23, 20 DOI:10.1039/D0CP05069E

Hydroxide promotes ion pairing in the NaNO₂–NaOH–H₂O system

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

Phys. Chem. Chem. Phys., 2021, 23, 112 DOI:10.1039/D0CP04799F

Effects of surface and shear forces on nano-confined smectic-A liquid crystals studied by X-ray diffraction

Masashi Mizukami, Noboru Ohta, Kazuhito Tomita, Takuya Yanagimachi, Yuuta Shibuya, Naoto Yagi and Kazue Kurihara

Phys. Chem. Chem. Phys., 2021, 23, 131 DOI:10.1039/D0CP04266H

First-principles calculations of phonon behaviors in graphether: a comparative study with graphene

Xiaoheng Yang, Dan Han, Hongzhao Fan, Man Wang, Mu Du and Xinyu Wang

Phys. Chem. Chem. Phys., 2021, 23, 123 DOI:10.1039/D0CP03191G

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Quantum Theory: The Challenge of Transition Metal Complexes is now online and free to access until May 2021

17 Feb 2021

By Daphne Houston.

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Quantum Theory: The Challenge of Transition Metal Complexes is now online and free to access until May 2021.

This collection aims at promoting the power of quantum theory at deciphering electronic structure, bonding, nuclear relaxation, (photo-) chemical reactivity, catalytic and enzymatic activities of transition metal complexes.

By exploring the intimacy of matter, particularly complex in coordination chemistry, quantum theory does not only provide accurate structural understanding but also in-depth knowledge of the processes that control primary functions, either at the molecular scale or in specific environments.

Guest Edited by Professor Chantal Daniel, Professor Leticia González and Professor Frank Neese, this collection contributes to stimulating discussions in the quest to find fundamental answers at the frontier between hard and life sciences involving transition metal complexes.

Read the full issue online
It includes:

Editorial
Quantum Theory: The Challenge of Transition Metal Complexes
Chantal Daniel, Leticia González and Frank Neese
Phys. Chem. Chem. Phys., 2021, 23, 2533-2534. DOI: 10.1039/D0CP90278K

Perspective
Coupled transport of electrons and protons in a bacterial cytochrome c oxidase—DFT calculated properties compared to structures and spectroscopies
Louis Noodleman, Wen-Ge Han Du, Duncan McRee, Ying Chen, Teffanie Goh and Andreas W. Götz
Phys. Chem. Chem. Phys., 2020, 22, 26652-26668. DOI: 10.1039/D0CP04848H

Paper (Front Cover)
Accurate and rapid prediction of pK_a of transition metal complexes: semiempirical quantum chemistry with a data-augmented approach
Vivek Sinha, Jochem J. Laan and Evgeny A. Pidko
Phys. Chem. Chem. Phys., 2021, 23, 2557-2567. DOI: 10.1039/D0CP05281G

Paper
Theoretical study on conformational energies of transition metal complexes
Markus Bursch, Andreas Hansen, Philipp Pracht, Julia T. Kohn and Stefan Grimme
Phys. Chem. Chem. Phys., 2021, 23, 287-299. DOI: 10.1039/D0CP04696E

Paper
The effect of N-heterocyclic carbene units on the absorption spectra of Fe(II) complexes: a challenge for theory
Olga S. Bokareva, Omar Baig, Mohammed J. Al-Marri, Oliver Kühn and Leticia González
Phys. Chem. Chem. Phys., 2020, 23, 27605-27616. DOI: 10.1039/D0CP04781C

Paper
QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase
Ronny Cheng, Chun Wu, Zexing Cao and Binju Wang
Phys. Chem. Chem. Phys., 2020, 22, 20922-20928. DOI: 10.1039/D0CP03053H

Paper
Optical absorption properties of metal–organic frameworks: solid state versus molecular perspective
Maria Fumanal, Clémence Corminboeuf, Berend Smit and Ivano Tavernelli
Phys. Chem. Chem. Phys., 2020, 22, 19512-19521. DOI: 10.1039/D0CP03899G

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PCCP Cover Gallery 2020

18 Dec 2020

By Kathryn L. Gempf.

Issue 47

Coherent manipulation of the internal state of ultracold ⁸⁷Rb¹³³Cs molecules with multiple microwave fields

Jacob A. Blackmore, Philip D. Gregory, Sarah L. Bromley and Simon L. Cornish

Phys. Chem. Chem. Phys., 2020, 22, 27529 DOI:10.1039/D0CP04651E

Intriguing structural, bonding and reactivity features in some beryllium containing complexes

Sudip Pan, Gourhari Jana, Ranajit Saha, Lili Zhao and Pratim K. Chattaraj

Phys. Chem. Chem. Phys., 2020, 22, 27476 DOI:10.1039/D0CP04912C

Electromagnetic control of spin ordered Mn₃ qubits: a density functional study

Zahra Hooshmand and Mark R. Pederson

Phys. Chem. Chem. Phys., 2020, 22, 27547 DOI:10.1039/D0CP04455E

Accurate equilibrium structure of 3-aminophthalimide from gas electron diffraction and coupled-cluster computations and diverse structural effects due to electron density transfer

Natalja Vogt, Denis Savelev, Nina I. Giricheva and Georgiy V. Girichev

Phys. Chem. Chem. Phys., 2020, 22, 27539 DOI:10.1039/D0CP04423G

Issue 46

Orientation and dynamics of Cu²⁺ based DNA labels from force field parameterized MD elucidates the relationship between EPR distance constraints and DNA backbone distances

Shreya Ghosh, Joshua Casto, Xiaowei Bogetti, Charu Arora, Junmei Wang and Sunil Saxena

Phys. Chem. Chem. Phys., 2020, 22, 26707 DOI:10.1039/D0CP05016D

Structural perspective on revealing heat dissipation behavior of CoFe₂O₄–Pd nanohybrids: great promise for magnetic fluid hyperthermia

S. Fatemeh Shams, Mohammad Reza Ghazanfari, Susanne Pettinger, Amir H. Tavabi, Konrad Siemensmeyer, Alevtina Smekhova, Rafal E. Dunin-Borkowski, Gil G. Westmeyer and Carolin Schmitz-Antoniak

Phys. Chem. Chem. Phys., 2020, 22, 26728 DOI:10.1039/D0CP02076A

A motif for heteronuclear CE (E = Si, Ge, Sn, Pb) bonding: Lewis acid–base pair strategy

Jing Xu, Hai-feng Zheng, Wei Liu and Yi-hong Ding

Phys. Chem. Chem. Phys., 2020, 22, 26720 DOI:10.1039/D0CP02906H

Issue 45

An experimentally validated neural-network potential energy surface for H-atom on free-standing graphene in full dimensionality

Sebastian Wille, Hongyan Jiang, Oliver Bünermann, Alec M. Wodtke, Jörg Behler and Alexander Kandratsenka

Phys. Chem. Chem. Phys., 2020, 22, 26113 DOI:10.1039/D0CP03462B

Assessing cluster models of solvation for the description of vibrational circular dichroism spectra: synergy between static and dynamic approaches

Katia Le Barbu-Debus, Jessica Bowles, Sascha Jähnigen, Carine Clavaguéra, Florent Calvo, Rodolphe Vuilleumier and Anne Zehnacker

Phys. Chem. Chem. Phys., 2020, 22, 26047 DOI:10.1039/D0CP03869E

Solving complex eigenvalue problems on a quantum annealer with applications to quantum scattering resonances

Alexander Teplukhin, Brian K. Kendrick and Dmitri Babikov

Phys. Chem. Chem. Phys., 2020, 22, 26136 DOI:10.1039/D0CP04272B

Mixing behaviour of Pluronics with gemini surfactant/plasmid DNA condensates: effect of Pluronic composition

S. M. Shortall, D. G. Marangoni and S. D. Wettig

Phys. Chem. Chem. Phys., 2020, 22, 26121 DOI:10.1039/D0CP00309C

Issue 44

Site-specific dynamic nuclear polarization in a Gd(III)-labeled protein

Jörg Heiliger, Tobias Matzel, Erhan Can Çetiner, Harald Schwalbe, Georg Kuenze and Björn Corzilius

Phys. Chem. Chem. Phys., 2020, 22, 25455 DOI:10.1039/D0CP05021K

A computational study of Tat–CDK9–Cyclin binding dynamics and its implication in transcription-dependent HIV latency

Huiwen Wang, Linlu Song, Ting Zhou, Chen Zeng, Ya Jia and Yunjie Zhao

Phys. Chem. Chem. Phys., 2020, 22, 25474 DOI:10.1039/D0CP03662E

Redox potentials along the redox-active low-barrier H-bonds in electron transfer pathways

Keisuke Saito, Manoj Mandal and Hiroshi Ishikita

Phys. Chem. Chem. Phys., 2020, 22, 25467 DOI:10.1039/D0CP04265J

Issue 43

Reinterpreting π-stacking

Kevin Carter-Fenk and John M. Herbert

Phys. Chem. Chem. Phys., 2020, 22, 24870 DOI:10.1039/D0CP05039C

Short range order and network connectivity in amorphous AsTe₃: a first principles, machine learning, and XRD study

Gaëlle Delaizir, Andrea Piarristeguy, Annie Pradel, Olivier Masson and Assil Bouzid

Phys. Chem. Chem. Phys., 2020, 22, 24895 DOI:10.1039/D0CP03383A

Chiral discrimination between tyrosine and β-cyclodextrin revealed by cryogenic ion trap infrared spectroscopy

Keisuke Hirata, Yuta Mori, Shun-ichi Ishiuchi, Masaaki Fujii and Anne Zehnacker

Phys. Chem. Chem. Phys., 2020, 22, 24887 DOI:10.1039/D0CP02968H

Issue 42

Low-temperature NO oxidation using lattice oxygen in Fe-site substituted SrFeO_3−δ

Kazuki Tamai, Saburo Hosokawa, Kazuo Kato, Hiroyuki Asakura, Kentaro Teramura and Tsunehiro Tanaka

Phys. Chem. Chem. Phys., 2020, 22, 24181 DOI:10.1039/D0CP03726E

From the Linnett–Gillespie model to the polarization of the spin valence shells of metals in complexes

David I. Ramírez-Palma and Fernando Cortés-Guzmán

Phys. Chem. Chem. Phys., 2020, 22, 24201 DOI:10.1039/D0CP02064H

A data-driven approach to determine dipole moments of diatomic molecules

Xiangyue Liu, Gerard Meijer and Jesús Pérez-Ríos

Phys. Chem. Chem. Phys., 2020, 22, 24191 DOI:10.1039/D0CP03810E

Issue 41

Pyrocatalytic oxidation – strong size-dependent poling effect on catalytic activity of pyroelectric BaTiO₃ nano- and microparticles

Sascha Raufeisen, Peter Neumeister, Johannes R. Buchheim, Michael Stelter and Patrick Braeutigam

Phys. Chem. Chem. Phys., 2020, 22, 23464 DOI:10.1039/D0CP03158E

Plasmon catalytic PATP coupling reaction on Ag-NPs/graphite studied via in situ electrochemical surface-enhanced Raman spectroscopy

Hang Zhong, Jun Chen, Jinfan Chen, Ran Tao, Jiaolai Jiang, Yi Hu, Jingsong Xu, Tianzhu Zhang and Junsheng Liao

Phys. Chem. Chem. Phys., 2020, 22, 23482 DOI:10.1039/D0CP01733G

A modelling algorithm for amorphous covalent triazine-based polymers

Ce Song, Fangyuan Hu, Zhaoliang Meng, Shengming Li, Tianpeng Zhang, Wenlong Shao, Siyang Liu and Xigao Jian

Phys. Chem. Chem. Phys., 2020, 22, 23474 DOI:10.1039/D0CP01277G

Issue 40

Harnessing deep neural networks to solve inverse problems in quantum dynamics: machine-learned predictions of time-dependent optimal control fields

Xian Wang, Anshuman Kumar, Christian R. Shelton and Bryan M. Wong

Phys. Chem. Chem. Phys., 2020, 22, 22889 DOI:10.1039/D0CP03694C

Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective

Santanu Roy, Fei Wu, Haimeng Wang, Alexander S. Ivanov, Shobha Sharma, Phillip Halstenberg, Simerjeet K Gill, A. M. Milinda Abeykoon, Gihan Kwon, Mehmet Topsakal, Bobby Layne, Kotaro Sasaki, Yong Zhang, Shannon M. Mahurin, Sheng Dai, Claudio J. Margulis, Edward J. Maginn and Vyacheslav S. Bryantsev

Phys. Chem. Chem. Phys., 2020, 22, 22900 DOI:10.1039/D0CP03672B

Insight into the thermal decomposition of ammonium hexahalogenoiridates(IV) and hexachloroiridate(III)

Kirill V. Yusenko, Valentina V. Zvereva, Svetlana A. Martynova, Igor P. Asanov, Camille La Fontaine, Olga Roudenko, Alexander I. Gubanov, Pavel E. Plyusnin, Sergey V. Korenev and Tatyana I. Asanova

Phys. Chem. Chem. Phys., 2020, 22, 22923 DOI:10.1039/D0CP02743J

Superhard sp²–sp³ hybridized B₂C₃N₂ with 2D metallicity

Baozhong Li, Yang Zhang, Kun Luo, Chenlong Xie, Yufei Gao, Lingjuan Hao, Yingju Wu, Shuangshuang Zhang, Mengdong Ma, Zhisheng Zhao and Julong He

Phys. Chem. Chem. Phys., 2020, 22, 22918 DOI:10.1039/D0CP03196H

Issue 39

Light and electric field induced unusual large-scale charge separation in hybrid semiconductor objects

Ambrose A. Melvin, Eric Lebraud, Patrick Garrigue and Alexander Kuhn

Phys. Chem. Chem. Phys., 2020, 22, 22180 DOI:10.1039/D0CP03262J

Solubilization power of surfactant-free microemulsions

Sebastian Schöttl, Nobuyuki Matubayasi and Dominik Horinek

Phys. Chem. Chem. Phys., 2020, 22, 22185 DOI:10.1039/D0CP02933E

First-principles investigation of band offset and charge transfer characteristics at the PE/fluorinated layer interface

Xi Chen, Guangzhi Guo, Yifan Hao, Jiaming Li, Wendong Li, Junbo Deng, Guanjun Zhang and Mingming Zhai

Phys. Chem. Chem. Phys., 2020, 22, 22207 DOI:10.1039/D0CP01992E

Nuclear spin-induced optical rotation of functional groups in hydrocarbons

Petr Štěpánek

Phys. Chem. Chem. Phys., 2020, 22, 22195 DOI:10.1039/D0CP02856H

Issue 38

Asymmetric reactions induced by electron spin polarization

B. P. Bloom, Y. Lu, Tzuriel Metzger, Shira Yochelis, Yossi Paltiel, Claudio Fontanesi, Suryakant Mishra, Francesco Tassinari, Ron Naaman and D. H. Waldeck

Phys. Chem. Chem. Phys., 2020, 22, 21570 DOI:10.1039/D0CP03129A

Multifaceted aspects of charge transfer

James B. Derr, Jesse Tamayo, John A. Clark, Maryann Morales, Maximillian F. Mayther, Eli M. Espinoza, Katarzyna Rybicka-Jasińska and Valentine I. Vullev

Phys. Chem. Chem. Phys., 2020, 22, 21583 DOI:10.1039/D0CP01556C

Lifetime and diffusion distance of singlet oxygen in air under everyday atmospheric conditions

Kang-Kyun Wang, Sanggeun Song, Seung-Jin Jung, Jung-Wook Hwang, Min-Goo Kim, Ji-Hyun Kim, Jaeyoung Sung, Jin-Kyu Lee and Yong-Rok Kim

Phys. Chem. Chem. Phys., 2020, 22, 21664 DOI:10.1039/D0CP00739K

Structural investigation of doubly-dehydrogenated pyrene cations

Sanjana Panchagnula, Jordy Bouwman, Daniël B. Rap, Pablo Castellanos, Alessandra Candian, Cameron Mackie, Shreyak Banhatti, Sandra Brünken, Harold Linnartz and Alexander G. G. M. Tielens

Phys. Chem. Chem. Phys., 2020, 22, 21651 DOI:10.1039/D0CP02272A

Issue 37

Energy dispersive X-ray diffraction (EDXRD) for operando materials characterization within batteries

Amy C. Marschilok, Andrea M. Bruck, Alyson Abraham, Chavis A. Stackhouse, Kenneth J. Takeuchi, Esther S. Takeuchi, Mark Croft and Joshua W. Gallaway

Phys. Chem. Chem. Phys., 2020, 22, 20972 DOI:10.1039/D0CP00778A

Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures

Michael Thomas, Irene Suarez-Martinez, Li-Juan Yu, Amir Karton, Graham S. Chandler, Marc Robinson, Isabelle Cherchneff, Dahbia Talbi and Dino Spagnoli

Phys. Chem. Chem. Phys., 2020, 22, 21005 DOI:10.1039/D0CP02622K

Distance measurements between carbon and bromine using a split-pulse PM-RESPDOR solid-state NMR experiment

M. Makrinich, M. Sambol and A. Goldbourt

Phys. Chem. Chem. Phys., 2020, 22, 21022 DOI:10.1039/D0CP01162B

Improving phase-transfer catalysis by enhancing non-covalent interactions

Iñigo Iribarren and Cristina Trujillo

Phys. Chem. Chem. Phys., 2020, 22, 21015 DOI:10.1039/D0CP02012E

Issue 36

Highly efficient utilization of light and charge separation over a hematite photoanode achieved through a noncontact photonic crystal film for photoelectrochemical water splitting

Wen-Yuan Yu, De-Kun Ma, Dong-Peng Yang, Xiao-Gang Yang, Quan-Long Xu, Wei Chen and Shaoming Huang

Phys. Chem. Chem. Phys., 2020, 22, 20202 DOI:10.1039/D0CP00284D

A tool for deciphering the redox potential ranking of organic compounds: a case study of biomass-extracted quinones for sustainable energy

Fanny Lambert, Yann Danten, Carlo Gatti and Christine Frayret

Phys. Chem. Chem. Phys., 2020, 22, 20212 DOI:10.1039/D0CP02045A

Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis

Simone Potenti, Lorenzo Paoloni, Surajit Nandi, Marco Fusè, Vincenzo Barone and Sergio Rampino

Phys. Chem. Chem. Phys., 2020, 22, 20238 DOI:10.1039/D0CP01536A

Interparticle distance as a key factor for controlling the dual-emission properties of carbon dots

Hyo Jeong Yoo, Byeong Eun Kwak and Do Hyun Kim

Phys. Chem. Chem. Phys., 2020, 22, 20227 DOI:10.1039/D0CP02120B

Issue 35

Spectroscopic evidence for intact carbonic acid stabilized by halide anions in the gas phase

Hanhui Zhang, Wenjin Cao, Qinqin Yuan, Lei Wang, Xiaoguo Zhou, Shilin Liu and Xue-Bin Wang

Phys. Chem. Chem. Phys., 2020, 22, 19459 DOI:10.1039/D0CP02338H

Highly precise characterization of the hydration state upon thermal denaturation of human serum albumin using a 65 GHz dielectric sensor

Keiichiro Shiraga, Mako Urabe, Takeshi Matsui, Shojiro Kikuchi and Yuichi Ogawa

Phys. Chem. Chem. Phys., 2020, 22, 19468 DOI:10.1039/D0CP02265A

Theoretically designed two-dimensional γ-C₄O as an effective gas separation membrane for hydrogen purification

Cai Ning, Yadong Zhang, Jing Wang, Haiqi Gao, Chuanyun Xiao, Zhaoshun Meng and Huilong Dong

Phys. Chem. Chem. Phys., 2020, 22, 19492 DOI:10.1039/D0CP02640A

The effects of the position of the ether oxygen atom in pyrrolidinium-based room temperature ionic liquids on their physicochemical properties

Kazuki Yoshii, Takuya Uto, Naoki Tachikawa and Yasushi Katayama

Phys. Chem. Chem. Phys., 2020, 22, 19480 DOI:10.1039/D0CP02662J

Issue 34

The electronic structure, surface properties, and in situ N₂O decomposition of mechanochemically synthesised LaMnO₃

Rachel H. Blackmore, Maria Elena Rivas, George F. Tierney, Khaled M. H. Mohammed, Donato Decarolis, Shusaku Hayama, Federica Venturini, Georg Held, Rosa Arrigo, Monica Amboage, Pip Hellier, Evan Lynch, Mahrez Amri, Marianna Casavola, Tugce Eralp Erden, Paul Collier and Peter P. Wells

Phys. Chem. Chem. Phys., 2020, 22, 18774 DOI:10.1039/D0CP00793E

Site-dependent selectivity in oxidation reactions on single Pt nanoparticles

Shahar Dery, Suhong Kim, Daniel Feferman, Hillel Mehlman, F. Dean Toste and Elad Gross

Phys. Chem. Chem. Phys., 2020, 22, 18765 DOI:10.1039/D0CP00642D

CuO/La_0.5Sr_0.5CoO₃: precursor of efficient NO reduction catalyst studied by operando high energy X-ray diffraction under three-way catalytic conditions

Ivo Alxneit, Alberto Garbujo, Giovanni Carollo, Davide Ferri and Antonella Glisenti

Phys. Chem. Chem. Phys., 2020, 22, 18798 DOI:10.1039/D0CP01064B

Elucidating the mechanism of the CO₂ methanation reaction over Ni–Fe hydrotalcite-derived catalysts via surface-sensitive in situ XPS and NEXAFS

Gianfranco Giorgianni, Chalachew Mebrahtu, Manfred Erwin Schuster, Alexander Ian Large, Georg Held, Pilar Ferrer, Federica Venturini, David Grinter, Regina Palkovits, Siglinda Perathoner, Gabriele Centi, Salvatore Abate and Rosa Arrigo

Phys. Chem. Chem. Phys., 2020, 22, 18788 DOI:10.1039/D0CP00622J

Issue 33

The reconstruction of the symmetry between sublattices: a strategy to improve the transport properties of edge-defective graphene nanoribbon transistors

Shizhuo Ye, Hao Wang, Minzheng Qiu, Yi Zeng, Qijun Huang, Jin He and Sheng Chang

Phys. Chem. Chem. Phys., 2020, 22, 18265 DOI:10.1039/D0CP01684E

Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding

Puja Adhikari, Neng Li, Matthew Shin, Nicole F. Steinmetz, Reidun Twarock, Rudolf Podgornik and Wai-Yim Ching

Phys. Chem. Chem. Phys., 2020, 22, 18272 DOI:10.1039/D0CP03145C

A first-principles study on the magnetoelectric coupling induced by Fe in a two-dimensional BaTiO₃(001) ultrathin film

Haigen Gao, Tongzheng Lin, Yunjuan Yan, Kang Fu, Yande Liu and Xiaolong Liu

Phys. Chem. Chem. Phys., 2020, 22, 18284 DOI:10.1039/D0CP01968B

Upconverted emission-driven photothermal conversion with gold nanospheres based on triplet–triplet annihilation

Shota Jin, Kosuke Sugawa, Naoto Takeshima, Shuto Igari, Wataru Inoue, Jotaro Honda, Satoshi Yoshinari, Shiryu Watanabe, Daisuke Kanai, Kotomi Kanakubo and Joe Otsuki

Phys. Chem. Chem. Phys., 2020, 22, 18257 DOI:10.1039/D0CP02365E

Issue 32

Pyroelectrically-driven chemical reactions described by a novel thermodynamic cycle

Mateo U. de Vivanco, Matthias Zschornak, Hartmut Stöcker, Sven Jachalke, Erik Mehner, Tilmann Leisegang and Dirk C. Meyer

Phys. Chem. Chem. Phys., 2020, 22, 17781 DOI:10.1039/D0CP01288B

Probing NaCl hydrate formation from aqueous solutions by terahertz time-domain spectroscopy

Ligang Chen, Guanhua Ren, Liyuan Liu, Pan Guo, Endong Wang, Zhongjie Zhu, Jinrong Yang, Jianxiong Shen, Zongchang Zhang, Lu Zhou, Jianbing Zhang, Bin Yang, Weili Zhang, Yi Gao, Hongwei Zhao and Jiaguang Han

Phys. Chem. Chem. Phys., 2020, 22, 17791 DOI:10.1039/D0CP01571G

Triplet–triplet annihilation upconversion through triplet energy transfer at a nanoporous solid–liquid interface

Toshiko Mizokuro, Aizitiaili Abulikemu, Kengo Suzuki, Yusuke Sakagami, Ritsuki Nishii, Tetsuro Jin and Kenji Kamada

Phys. Chem. Chem. Phys., 2020, 22, 17807 DOI:10.1039/D0CP01735C

Interactions of water confined in a metal–organic framework as studied by a combined approach of Raman, FTIR, and IR electroabsorption spectroscopies and multivariate curve resolution analysis

Takayuki Hiraoka and Shinsuke Shigeto

Phys. Chem. Chem. Phys., 2020, 22, 17798 DOI:10.1039/D0CP02958K

Issue 31

Large cluster ions: soft local probes and tools for organic and bio surfaces

Arnaud Delcorte, Vincent Delmez, Christine Dupont-Gillain, Clément Lauzin, Hannah Jefford, Mykhailo Chundak, Claude Poleunis and Konstantin Moshkunov

Phys. Chem. Chem. Phys., 2020, 22, 17427 DOI:10.1039/D0CP02398A

Quasi-classical trajectory analysis with isometric feature mapping and locally linear embedding: deep insights into the multichannel reaction on an NH₃⁺(⁴A) potential energy surface

Weiliang Shi, Tian Jia and Anyang Li

Phys. Chem. Chem. Phys., 2020, 22, 17460 DOI:10.1039/D0CP01941K

C–H⋯S interaction exhibits all the characteristics of conventional hydrogen bonds

Sanat Ghosh, Pragya Chopra and Sanjay Wategaonkar

Phys. Chem. Chem. Phys., 2020, 22, 17482 DOI:10.1039/D0CP01508C

Ultrafast capture of electrons ejected by photoionization leading to the formation of a charge-separated state at a high energy level

Tomomi Kawakami, Masafumi Koga, Hikaru Sotome and Hiroshi Miyasaka

Phys. Chem. Chem. Phys., 2020, 22, 17472 DOI:10.1039/D0CP02029J

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 Li_3a+bN_aX_b (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 M_0.25Cd_0.75PS₃ (M = Zn^II, Ni^II, Co^II, Mn^II)

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

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 S_N2 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 3S_1/2 + 6P_3/2 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 V_OC 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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The 2021 PCCP Emerging Investigator Lectureship Award – Winners Announced!

11 Dec 2020

By Alexandra Klein.

The PCCP Lectureship and themed issue recognise and support emerging scientists working in physical chemistry, chemical physics or biophysical chemistry, who are making outstanding contributions to their field, at an early stage of their career.

Dr Stella Stopkowicz and Dr Stefania Impellizzeri have been selected as the winners of the 2021 PCCP Emerging Investigator Lectureship Award.

We are delighted to let you know that due to the additional difficulties faced by emerging investigators in raising their profile during the COVID-19 pandemic and the high quality of nominations, we have decided to grant two Lectureship Awards for 2021.

As part of the Lectureship, Dr Stopkowicz and Dr Impellizzeri will each be awarded £1,000 to attend and present at a leading international event in 2021, where they will also be presented with their individual Lectureship awards. They have also been invited to contribute a Perspective article to PCCP.

In 2020, nominations were open to all and were made by leading researchers from around the world. After careful deliberation, Dr. Stella Stopkowicz (University of Mainz, Germany) and Dr. Stefania Impellizzeri (Ryerson University, Canada) were selected as the 2021 recipients by the PCCP Editorial Board. In addition, a number of the outstanding shortlisted nominees were selected and will be invited to contribute to the themed collection, which will be published in 2021.

Stella Stopkowicz received her PhD in theoretical chemistry from the University of Mainz (Germany). She joined the University of Oslo (Norway) for a postdoctoral stay in 2012. In 2015 she became a junior group leader at the University of Mainz. In 2017 and 2018 she has been a fellow at the Centre of Advanced Study in Oslo (Norway) within the project ‘molecules in extreme conditions’. In 2021 she will be a fellow at the Kavli Institue of Physics at the University of California in Santa Barbara (USA) on a White Dwarf related project. Her research group focuses on the development and the application of highly-accurate quantum-chemical methods with a focus on relativistic effects and the treatment of atoms and molecules in strong magnetic fields.

Stefania Impellizzeri is Assistant Professor at the Department of Chemistry and Biology of Ryerson University. She received a Laurea in Chemistry from the University of Bologna with Alberto Credi, with a thesis project in collaboration with 2016 Nobel Prize in Chemistry recipient, Sir James Fraser Stoddart. Following a PhD in Chemistry at the University of Miami with Françisco Raymo, she joined the research group of organic photochemist Juan C. (Tito) Scaiano at the University of Ottawa as postdoctoral fellow where she was awarded a Banting PDF fellowship. Dr Impellizzeri’s research focuses on the design and synthesis of switchable fluorescent probes for bioimaging, sensing and molecular computing, the discovery of new strategies to couple molecules and nanostructured materials, and the analysis of modern optical phenomena at the interface between organic chemistry and the chemical physics of materials and nanostructured objects.

Many congratulations to Dr Stopkowicz and Dr Impellizzeri on behalf of the PCCP Editorial Board, Office and Ownership Societies.

Nominations for the 2022 PCCP Emerging Investigator Lectureship will open next summer, keep up to date with latest journal news on the blog, Twitter, newsletter and e-TOC alerts.

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PCCP 2020 Emerging Investigators themed collection now online!

08 Dec 2020

By Daphne Houston.

We are delighted to announce that the inaugural Physical Chemistry Chemical Physics Emerging Investigators 2020 collection is now online and free to access until the end of February 2021!

The collection brings together excellent research carried out around the world by early career scientists in physical chemistry, chemical physics and biophysical chemistry. As outstanding researchers in the early stages of their independent careers, each contributor was nominated for the PCCP Emerging Investigator Lectureship and invited to contribute to this themed collection by the Editorial Board.

We congratulate those whose work is featured and hope you enjoy reading their contributions.

Read the full collection online for FREE

It includes:

Profile
Physical Chemistry Chemical Physics profiles: contributors to the Emerging Investigators 2020 issue
Phys. Chem. Chem. Phys., 2020, 22, 24835-24841. DOI: 10.1039/D0CP90238A

Perspective
Cold and controlled chemical reaction dynamics
Jutta Toscano, H. J. Lewandowski and Brianna R. Heazlewood
Phys. Chem. Chem. Phys., 2020, 22, 9180-9194. DOI: 10.1039/D0CP00931H

Communication
A rotational study of the AlaAla dipeptide
I. León, E. R. Alonso, S. Mata and J. L. Alonso
Phys. Chem. Chem. Phys., 2020, 22, 13867-13871. DOI: 10.1039/D0CP01043J

Paper
A molecular perspective on Tully models for nonadiabatic dynamics
Lea M. Ibele and Basile F. E. Curchod
Phys. Chem. Chem. Phys., 2020, 22, 15183-15196. DOI: 10.1039/D0CP01353F

Paper
Full triples contribution in coupled-cluster and equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields
Florian Hampe, Niklas Gross and Stella Stopkowicz
Phys. Chem. Chem. Phys., 2020, 22, 23522-23529. DOI: 10.1039/D0CP04169F

Paper
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, 15805-15830. DOI: 10.1039/D0CP01275K

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PCCP Editor’s Choice: Anouk Rijs Selects Outstanding Articles. Read now for free

04 Nov 2020

By Daphne Houston.

Deputy Chair Anouk Rijs has selected some outstanding research to share with you from Physical Chemistry Chemical Physics (PCCP). Read them now for free until the end of January 2021!

Professor Anouk Rijs is the chair of Analytics of Biomolecular Interactions of the Division of BioAnalytical Chemistry at the Vrije Universiteit Amsterdam (NL). She is an expert on IR action spectroscopy combined with mass spectrometry for structural characterization of biomolecules such as peptides and carbohydrates. Her work focuses predominantly on the understanding of the complex mechanism of amyloid forming polypeptides related to pathogenic neurodegenerative diseases and functional amyloids by advancing mass spectrometry and spectroscopic methods.

Submit your research to Anouk here

Read Anouk’s choices for free now:

Paper
Mapping the intrinsic absorption properties and photodegradation pathways of the protonated and deprotonated forms of the sunscreen oxybenzone
Natalie G. K. Wong, Jacob A. Berenbeim, Mathew Hawkridge, Edward Matthews and Caroline E. H. Dessent
Phys. Chem. Chem. Phys., 2019, 21, 14311-14321. DOI: 10.1039/C8CP06794E

Paper
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, 17042-17051. DOI: 10.1039/D0CP01141J

Perspective
Cold and controlled chemical reaction dynamics
Jutta Toscano, H. J. Lewandowski and Brianna R. Heazlewood
Phys. Chem. Chem. Phys., 2020, 22, 9180-9194. DOI: 10.1039/D0CP00931H

Paper
Spectroscopic diagnostic for the ring-size of carbohydrates in the gas phase: furanose and pyranose forms of GalNAc
Baptiste Schindler, Laurent Legentil, Abdul-Rhaman Allouche, Vincent Ferrières and Isabelle Compagnon
Phys. Chem. Chem. Phys., 2019, 21, 12460-12467. DOI: 10.1039/C8CP04082F

Paper
Differentiation of peptide isomers by excited-state photodissociation and ion–molecule interactions
Brielle L. Van Orman, Hoi-Ting Wu and Ryan R. Julian
Phys. Chem. Chem. Phys., 2020, 22, 23678-23685. DOI: 10.1039/D0CP04111D

Paper
Local dynamics of the photo-switchable protein PYP in ground and signalling state probed by 2D-IR spectroscopy of –SCN labels
Julian M. Schmidt-Engler, Larissa Blankenburg, Rene Zangl, Jan Hoffmann, Nina Morgner and Jens Bredenbeck
Phys. Chem. Chem. Phys., 2020, 22, 22963-22972. DOI: 10.1039/D0CP04307A

Perspective
How nature covers its bases
Samuel Boldissar and Mattanjah S. de Vries
Phys. Chem. Chem. Phys., 2018, 20, 9701-9716. DOI: 10.1039/C8CP01236A

We hope you enjoy reading the articles.

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Synchrotron Radiation Techniques in Catalytic Science PCCP themed issue now online and free to access

11 Sep 2020

By Daphne Houston.

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Synchrotron Radiation Techniques in Catalytic Science is now online and free to access until the end of November 2020.

Techniques employing Synchrotron Radiation (SR) have had a transformative effect on catalytic science. The unique properties of SR have led to entirely new opportunities in diffraction, spectroscopy, small angle scattering and tomographical studies of catalytic materials. Moreover, SR has been crucial in enabling the growth of in situ experimental studies of catalytic processes under realistic operating conditions. The field impacts on all areas of catalytic science, including heterogeneous, homogeneous, biocatalysis and chemical engineering aspects.

Guest Edited by Professor Richard Catlow, Dr Diego Gianolio and Professor Peter Wells, this themed issue presents a survey of the present state-of-the-art in the field with papers from leading scientists in catalytic science worldwide.

Read the full issue online
It includes:

Editorial
Synchrotron radiation techniques in catalytic science
C. Richard A. Catlow, Peter Wells and Diego Gianolio
Phys. Chem. Chem. Phys., 2020, 22, 18745-18746. DOI: 10.1039/D0CP90186E

Perspective
Soft XAS as an in situ technique for the study of heterogeneous catalysts
Simon K. Beaumont
Phys. Chem. Chem. Phys., 2020, 22, 18747-18756. DOI: 10.1039/D0CP00657B

Perspective
Enantiospecificity in achiral zeolites for asymmetric catalysis
Tianxiang Chen, Ching Kit Tommy Wun, Sarah J. Day, Chiu C. Tang and Tsz Woon Benedict Lo
Phys. Chem. Chem. Phys., 2020, 22, 18757-18764. DOI: 10.1039/D0CP00262C

Communication
Site-dependent selectivity in oxidation reactions on single Pt nanoparticles
Shahar Dery, Suhong Kim, Daniel Feferman, Hillel Mehlman, F. Dean Toste and Elad Gross
Phys. Chem. Chem. Phys., 2020, 22, 18765-18769. DOI: 10.1039/D0CP00642D

Communication
In situ XAFS of acid-resilient iridate pyrochlore oxygen evolution electrocatalysts under operating conditions
David L. Burnett, Enrico Petrucco, Andrea E. Russell, Reza J. Kashtiban, Jonathan D. B Sharman and Richard I. Walton
Phys. Chem. Chem. Phys., 2020, 22, 18770-18773. DOI: 10.1039/D0CP01378A

Paper
The electronic structure, surface properties, and in situ N₂O decomposition of mechanochemically synthesised LaMnO₃
Rachel H. Blackmore, Maria Elena Rivas, George F. Tierney, Khaled M. H. Mohammed, Donato Decarolis, Shusaku Hayama, Federica Venturini, Georg Held, Rosa Arrigo, Monica Amboage, Pip Hellier, Evan Lynch, Mahrez Amri, Marianna Casavola, Tugce Eralp Erden, Paul Collier and Peter P. Wells
Phys. Chem. Chem. Phys., 2020, 22, 18774-18787. DOI: 10.1039/D0CP00793E

Paper
Elucidating the mechanism of the CO₂ methanation reaction over Ni–Fe hydrotalcite-derived catalysts via surface-sensitive in situ XPS and NEXAFS
Gianfranco Giorgianni, Chalachew Mebrahtu, Manfred Erwin Schuster, Alexander Ian Large, Georg Held, Pilar Ferrer, Federica Venturini, David Grinter, Regina Palkovits, Siglinda Perathoner, Gabriele Centi, Salvatore Abate and Rosa Arrigo
Phys. Chem. Chem. Phys., 2020, 22, 18788-18797. DOI: 10.1039/D0CP00622J

Paper
CuO/La_0.5Sr_0.5CoO₃: precursor of efficient NO reduction catalyst studied by operando high energy X-ray diffraction under three-way catalytic conditions
Ivo Alxneit, Alberto Garbujo, Giovanni Carollo, Davide Ferri and Antonella Glisenti
Phys. Chem. Chem. Phys., 2020, 22, 18798-18805. DOI: 10.1039/D0CP01064B

Paper
Identifying the catalyst chemical state and adsorbed species during methanol conversion on copper using ambient pressure X-ray spectroscopies
Baran Eren, Christopher G. Sole, Jesús S. Lacasa, David Grinter, Federica Venturini, Georg Held, Cruz S. Esconjauregui and Robert S. Weatherup
Phys. Chem. Chem. Phys., 2020, 22, 18806-18814. DOI: 10.1039/D0CP00347F

Paper
Model building analysis – a novel method for statistical evaluation of Pt L₃-edge EXAFS data to unravel the structure of Pt-alloy nanoparticles for the oxygen reduction reaction on highly oriented pyrolytic graphite
Felix E. Feiten, Shuntaro Takahashi, Oki Sekizawa, Yuki Wakisaka, Tomohiro Sakata, Naoto Todoroki, Tomoya Uruga, Toshimasa Wadayama, Yasuhiro Iwasawa and Kiyotaka Asakura
Phys. Chem. Chem. Phys., 2020, 22, 18815-18823. DOI: 10.1039/C9CP06891K

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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ANNOUNCEMENT: Deadline extension for the Quantum Computing and Quantum Information Storage themed collection

13 Aug 2020

By Alexandra Klein.

New submission deadline 31 August 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

Due to the significant challenges being caused by the COVID-19 pandemic we would like to inform you that we are extending the submission deadline for the themed collection – the new deadline for submissions is 31 August 2020.

When you are ready to do so you can submit your article through our online system and indicate where requested that your manuscript is 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: 31 August 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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Open for Nominations: 2021 PCCP Emerging Investigator Lectureship and Themed Issue

21 Jul 2020

By Alexandra Klein.

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

17 Jul 2020

By Daphne Houston.

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

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Phys. Chem. Chem. Phys., 2020, 22, 8373-8390. DOI: 10.1039/D0CP00305K

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Impact of electronic polarizability on protein-functional group interactions
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Phys. Chem. Chem. Phys., 2020, 22, 6848-6860. DOI: 10.1039/D0CP00088D

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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

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