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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 |