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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
