PCCP Cover Gallery 2021


Issue 17

Machine learning for reparameterization of four-site water models: TIP4P-BG and TIP4P-BGT

Hong-fei Ye, Jian Wang, Yong-gang Zheng, Hong-wu Zhang and Zhen Chen

Phys. Chem. Chem. Phys., 2021, 23, 10164 DOI:10.1039/D0CP05831A

Computational prediction of Au(I)–Pb(II) bonding in coordination complexes and study of the factors affecting the formation of Au(I)–E(II) (E = Ge, Sn, Pb) covalent bonds

José M. López-de-Luzuriaga, Miguel Monge, M. Elena Olmos, María Rodríguez-Castillo and Alba Sorroche

Phys. Chem. Chem. Phys., 2021, 23, 10174 DOI:10.1039/D1CP00325A

Excited state dipole moments and lifetimes of 2-cyanoindole from rotationally resolved electronic Stark spectroscopy

Marie-Luise Hebestreit, Hilda Lartian, Christian Henrichs, Ralf Kühnemuth, W. Leo Meerts and Michael Schmitt

Phys. Chem. Chem. Phys., 2021, 23, 10196 DOI:10.1039/D1CP00097G

The potential mechanism of atmospheric new particle formation involving amino acids with multiple functional groups

Jiarong Liu, Ling Liu, Hui Rong and Xiuhui Zhang

Phys. Chem. Chem. Phys., 2021, 23, 10184 DOI:10.1039/D0CP06472F

Issue 16

Benchmark ab initio proton affinity of glycine

András B. Nacsa and Gábor Czakó

Phys. Chem. Chem. Phys., 2021, 23, 9663 DOI:10.1039/D1CP00376C

Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS3

Hanxing Zhang, Caoping Niu, Jie Zhang, Liangjian Zou, Zhi Zeng and Xianlong Wang

Phys. Chem. Chem. Phys., 2021, 23, 9679 DOI:10.1039/D0CP04917D

Spectroscopic evidence of the C–N covalent bond formed between two interstellar molecules (ISM): acrylonitrile and ammonia

Fufei Sun, Min Xie, Yu Zhang, Wentao Song, Xiaonan Sun and Yongjun Hu

Phys. Chem. Chem. Phys., 2021, 23, 9672 DOI:10.1039/D0CP06274J

Issue 15

Electrodeposition of neodymium and dysprosium from organic electrolytes

Pieter Geysens, Pin-Cheng Lin, Jan Fransaer and Koen Binnemans

Phys. Chem. Chem. Phys., 2021, 23, 9070 DOI:10.1039/D0CP06606K

Through space JFH spin–spin coupling constant transmission pathways in 2-(trifluoromethyl)thiophenol: formation of unusual stabilizing bifurcated CFHS and CFSH interactions

Vinícius C. Port, Lucas A. Zeoly, Fernando Coelho and Rodrigo A. Cormanich

Phys. Chem. Chem. Phys., 2021, 23, 9080 DOI:10.1039/D0CP05887D

A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll

Marcelo Lopes Pereira Junior, Wiliam Ferreira da Cunha, Douglas Soares Galvão and Luiz Antonio Ribeiro Junior

Phys. Chem. Chem. Phys., 2021, 23, 9089 DOI:10.1039/D0CP06613C

Structure factor lineshape model gives approximate nanoscale size of polar aggregates in the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide

Ralph A. Wheeler and Emily E. Dalbey

Phys. Chem. Chem. Phys., 2021, 23, 9061 DOI:10.1039/D0CP04907G

Issue 14

Low-energy constraints on photoelectron spectra measured from liquid water and aqueous solutions

Sebastian Malerz, Florian Trinter, Uwe Hergenhahn, Aaron Ghrist, Hebatallah Ali, Christophe Nicolas, Clara-Magdalena Saak, Clemens Richter, Sebastian Hartweg, Laurent Nahon, Chin Lee, Claudia Goy, Daniel M. Neumark, Gerard Meijer, Iain Wilkinson, Bernd Winter and Stephan Thürmer

Phys. Chem. Chem. Phys., 2021, 23, 8246 DOI:10.1039/D1CP00430A

Sign dependence of MCPL spectra on type and position of substituent groups of pyrene and phenanthrene derivatives

Nobuyuki Hara, Maho Kitahara, Takaharu Sugimura, Hayato Toda, Motohiro Shizuma, Akari Ito, Makoto Miyasaka, Michiya Fujiki and Yoshitane Imai

Phys. Chem. Chem. Phys., 2021, 23, 8236 DOI:10.1039/D1CP00259G

Tuning the transdermal transport by application of external continuous electric field: a coarse-grained molecular dynamics study

Neila Machado, Clarissa Callegaro, Marcelo Augusto Christoffolete and Herculano Martinho

Phys. Chem. Chem. Phys., 2021, 23, 8273 DOI:10.1039/D1CP00354B

Phase separation of binary mixtures induced by soft centrifugal fields

Thomas Zemb, Rose Rosenberg, Stjepan Marčelja, Dirk Haffke, Jean-François Dufrêche, Werner Kunz, Dominik Horinek and Helmut Cölfen

Phys. Chem. Chem. Phys., 2021, 23, 8261 DOI:10.1039/D0CP01527J

Issue 13

Festschrift for Peter Toennies – New horizons in the dynamics of molecules: from gases to surfaces

Giorgio Benedek, Joseph R. Manson and Salvador Miret-Artés

Phys. Chem. Chem. Phys., 2021, 23, 7523 DOI:10.1039/D1CP90026A

Molecular spin echoes; multiple magnetic coherences in molecule surface scattering experiments

Helen Chadwick, Yosef Alkoby, Joshua T. Cantin, Dennis Lindebaum, Oded Godsi, Tsofar Maniv and Gil Alexandrowicz

Phys. Chem. Chem. Phys., 2021, 23, 7673 DOI:10.1039/D0CP05399F

Temperature evolution in IR action spectroscopy experiments with sodium doped water clusters

Daniel Becker, Christoph W. Dierking, Jiří Suchan, Florian Zurheide, Jozef Lengyel, Michal Fárník, Petr Slavíček, Udo Buck and Thomas Zeuch

Phys. Chem. Chem. Phys., 2021, 23, 7682 DOI:10.1039/D0CP05390B

Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory

Wolfgang E. Ernst and Andreas W. Hauser

Phys. Chem. Chem. Phys., 2021, 23, 7553 DOI:10.1039/D0CP04349D

Issue 12

High-resolution UV spectroscopy of 1-indanol

A. O. Hernandez-Castillo, Johannes Bischoff, Ju Hyeon Lee, Jennifer Langenhan, Mallikarjun Karra, Gerard Meijer and Sandra Eibenberger-Arias

Phys. Chem. Chem. Phys., 2021, 23, 7048 DOI:10.1039/D0CP06170K

Theoretical description of molecular permeation via surface diffusion through graphene nanopores

Chengzhen Sun, Kailin Luo, Runfeng Zhou and Bofeng Bai

Phys. Chem. Chem. Phys., 2021, 23, 7057 DOI:10.1039/D0CP05629D

Organic nanoelectronics inside us: charge transport and localization in RNA could orchestrate ribosome operation

Andrey Sosorev and Oleg Kharlanov

Phys. Chem. Chem. Phys., 2021, 23, 7037 DOI:10.1039/D0CP04970K

Predicting the aptamer SYL3C–EpCAM complex’s structure with the Martini-based simulation protocol

Xu Shang, Zhen Guan, Shuai Zhang, Lulin Shi and Haihang You

Phys. Chem. Chem. Phys., 2021, 23, 7066 DOI:10.1039/D0CP05003B

Issue 11

Quantum computing and quantum information storage

Anna I. Krylov, John Doyle and Kang-Kuen Ni

Phys. Chem. Chem. Phys., 2021, 23, 6341 DOI:10.1039/D1CP90024B

Investigating the role of halogen-bonded complexes in microsolvated Y(H2O)n + CH3I SN2 reactions

Xiaoyan Ji, Chongyang Zhao and Jing Xie

Phys. Chem. Chem. Phys., 2021, 23, 6349 DOI:10.1039/D0CP06299E

Bell inequalities for entangled qubits: quantitative tests of quantum character and nonlocality on quantum computers

David Z. Wang, Aidan Q. Gauthier, Ashley E. Siegmund and Katharine L. C. Hunt

Phys. Chem. Chem. Phys., 2021, 23, 6370 DOI:10.1039/D0CP05444E

Photogenerated carrier dynamics of TIPS-pentacene films as studied by photocurrent and electrically detected magnetic resonance

Ken Kato and Yoshio Teki

Phys. Chem. Chem. Phys., 2021, 23, 6361 DOI:10.1039/D0CP05125J

Issue 10

Gas-phase synthesis of corannulene – a molecular building block of fullerenes

Long Zhao, Srinivas Doddipatla, Ralf I. Kaiser, Wenchao Lu, Oleg Kostko, Musahid Ahmed, Lotefa Binta Tuli, Alexander N. Morozov, A. Hasan Howlader, Stanislaw F. Wnuk, Alexander M. Mebel, Valeriy N. Azyazov, Rana K. Mohamed and Felix R. Fischer

Phys. Chem. Chem. Phys., 2021, 23, 5740 DOI:10.1039/D0CP06537D

Two different regimes in alcohol-induced coil–helix transition: effects of 2,2,2-trifluoroethanol on proteins being either independent of or enhanced by solvent structural fluctuations

Hiroyo Ohgi, Hiroshi Imamura, Tomonari Sumi, Keiko Nishikawa, Yoshikata Koga, Peter Westh and Takeshi Morita

Phys. Chem. Chem. Phys., 2021, 23, 5760 DOI:10.1039/D0CP05103A

Interplay of physically different properties leading to challenges in separating lanthanide cations – an ab initio molecular dynamics and experimental study

Kevin Leung, Anastasia G. Ilgen and Louise J. Criscenti

Phys. Chem. Chem. Phys., 2021, 23, 5750 DOI:10.1039/D1CP00031D

Issue 9

An analysis of electrophilic aromatic substitution: a “complex approach”

Nikola Stamenković, Nataša Poklar Ulrih and Janez Cerkovnik

Phys. Chem. Chem. Phys., 2021, 23, 5051 DOI:10.1039/D0CP05245K

Sign inversion of magnetic circularly polarized luminescence in Iridium(III) complexes bearing achiral ligands

Kana Matsudaira, Atsushi Izumoto, Yuki Mimura, Yoshiro Kondo, Satoko Suzuki, Shigeyuki Yagi, Michiya Fujiki and Yoshitane Imai

Phys. Chem. Chem. Phys., 2021, 23, 5074 DOI:10.1039/D0CP05775D

Non-adiabatic quantum interference in the ultracold Li + LiNa → Li2 + Na reaction

Brian K. Kendrick, Hui Li, Ming Li, Svetlana Kotochigova, James F. E. Croft and Naduvalath Balakrishnan

Phys. Chem. Chem. Phys., 2021, 23, 5096 DOI:10.1039/D0CP05499B

Excitation and ionisation cross-sections in condensed-phase biomaterials by electrons down to very low energy: application to liquid water and genetic building blocks

Pablo de Vera, Isabel Abril and Rafael Garcia-Molina

Phys. Chem. Chem. Phys., 2021, 23, 5079 DOI:10.1039/D0CP04951D

Issue 8

Controlling the off-center positions of anions through thermodynamics and kinetics in flexible perovskite-like materials

A. Lobato, M. Recio-Poo, A. Otero-de-la-Roza, M. A. Salvadó and J. M. Recio

Phys. Chem. Chem. Phys., 2021, 23, 4491 DOI:10.1039/D0CP05711H

Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO2(111) surface

Kota Murakami, Yuta Mizutani, Hiroshi Sampei, Atsushi Ishikawa, Yuta Tanaka, Sasuga Hayashi, Sae Doi, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai and Yasushi Sekine

Phys. Chem. Chem. Phys., 2021, 23, 4509 DOI:10.1039/D0CP05752E

Sulfur Kβ X-ray emission spectroscopy: comparison with sulfur K-edge X-ray absorption spectroscopy for speciation of organosulfur compounds

Muhammad Qureshi, Stanisław H. Nowak, Linda I. Vogt, Julien J. H. Cotelesage, Natalia V. Dolgova, Samin Sharifi, Thomas Kroll, Dennis Nordlund, Roberto Alonso-Mori, Tsu-Chien Weng, Ingrid J. Pickering, Graham N. George and Dimosthenis Sokaras

Phys. Chem. Chem. Phys., 2021, 23, 4500 DOI:10.1039/D0CP05323F




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 pKa 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 transcis 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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