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| Morphological design strategies to tailor out-of-plane charge transport in conjugated polymer systems for device applications
J. K. Wenderott, Ban Xuan Dong and Peter F. Green Phys. Chem. Chem. Phys., 2021, 23, 27076 DOI:10.1039/D1CP02476K |
The dynamics of light-induced interfacial charge transfer of different dyes in dye-sensitized solar cells studied by ab initio molecular dynamics
Lanlan He, Yu Guo and Lars Kloo Phys. Chem. Chem. Phys., 2021, 23, 27171 DOI:10.1039/D1CP02412D |
Adsorption of lysozyme into a charged confining pore
Daniel L. Z. Caetano, Ralf Metzler, Andrey G. Cherstvy and Sidney J. de Carvalho Phys. Chem. Chem. Phys., 2021, 23, 27195 DOI:10.1039/D1CP03185F |
Hydrogen solution in high-entropy alloys
X. L. Ren, P. H. Shi, B. D. Yao, L. Wu, X. Y. Wu and Y. X. Wang Phys. Chem. Chem. Phys., 2021, 23, 27185 DOI:10.1039/D1CP04151G |
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| Cas12a target search and cleavage on force-stretched DNA
Marialucrezia Losito, Quentin M. Smith, Matthew D. Newton, Maria Emanuela Cuomo and David S. Rueda Phys. Chem. Chem. Phys., 2021, 23, 26640 DOI:10.1039/D1CP03408A |
Electromechanical coupling in elastomers: a correlation between electrostatic potential and fatigue failure
Yan A. Santos da Campo, Dylan Mehler, Ezequiel Lorenzett, Kelly S. Moreira, Ana L. Devens, Leandra P. dos Santos, Fernando Galembeck and Thiago A. L. Burgo Phys. Chem. Chem. Phys., 2021, 23, 26653 DOI:10.1039/D1CP02442F |
Fe–N–C electrocatalysts in the oxygen and nitrogen cycles in alkaline media: the role of iron carbide
Tomer Y. Burshtein, Denial Aias, Jin Wang, Matan Sananis, Eliyahu M. Farber, Oz M. Gazit, Ilya Grinberg and David Eisenberg Phys. Chem. Chem. Phys., 2021, 23, 26674 DOI:10.1039/D1CP03650E |
IR spectroscopic characterization of the co-adsorption of CO2 and H2 onto cationic Cun+ clusters
Olga V. Lushchikova, Máté Szalay, Hossein Tahmasbi, Ludo B. F. Juurlink, Jörg Meyer, Tibor Höltzl and Joost M. Bakker Phys. Chem. Chem. Phys., 2021, 23, 26661 DOI:10.1039/D1CP03119H |
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| Phonon transport in graphene based materials
Chenhan Liu, Ping Lu, Weiyu Chen, Yunshan Zhao and Yunfei Chen Phys. Chem. Chem. Phys., 2021, 23, 26030 DOI:10.1039/D1CP02328D |
Investigation of alkali and alkaline earth solvation structures in tetraglyme solvent
L. H. B. Nguyen, T. Picard, N. Sergent, C. Raynaud, J.-S. Filhol and M.-L. Doublet Phys. Chem. Chem. Phys., 2021, 23, 26120 DOI:10.1039/D1CP02939H |
Single-molecule studies reveal the distinction of strong and weak polyelectrolytes in aqueous solutions
Miao Yu, Xin Guo, Wu Zhao and Kai Zhang Phys. Chem. Chem. Phys., 2021, 23, 26130 DOI:10.1039/D1CP03572J |
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| Exploring the validity of the Stokes–Einstein relation in supercooled water using nanomolecular probes
Sharon Berkowicz and Fivos Perakis Phys. Chem. Chem. Phys., 2021, 23, 25490 DOI:10.1039/D1CP02866A |
Unravelling the role of charge transfer state during ultrafast intersystem crossing in compact organic chromophores
Meng Lv, Xueli Wang, Danhong Wang, Xiuhua Li, Yangyi Liu, Haifeng Pan, Sanjun Zhang, Jianhua Xu and Jinquan Chen Phys. Chem. Chem. Phys., 2021, 23, 25455 DOI:10.1039/D1CP02912F |
Theoretical study of the stability, structure, and optical spectra of small silver clusters and their formation using density functional theory
Mohsen Farshad, Duwage C. Perera and Jayendran C. Rasaiah Phys. Chem. Chem. Phys., 2021, 23, 25507 DOI:10.1039/D1CP04070G |
Prediction of 2D ferromagnetism and monovalent europium ions in EuBr/graphene heterojunctions
Haoyi Tan, Guangcun Shan and Gianfranco Pacchioni Phys. Chem. Chem. Phys., 2021, 23, 25500 DOI:10.1039/D1CP02218K |
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| High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics
Yafu Guan, Changjian Xie, David R. Yarkony and Hua Guo Phys. Chem. Chem. Phys., 2021, 23, 24962 DOI:10.1039/D1CP03008F |
The electron-transfer intermediates of the oxygen evolution reaction (OER) as polarons by in situ spectroscopy
Hanna Lyle, Suryansh Singh, Michael Paolino, Ilya Vinogradov and Tanja Cuk Phys. Chem. Chem. Phys., 2021, 23, 24984 DOI:10.1039/D1CP01760H |
Photo-control of bimolecular reactions: reactivity of the long-lived Rhodamine 6G triplet excited state with ˙NO
Luke MacAleese, Bun Chan, Mathilde Bouakil, Philippe Dugourd and Richard A. J. O’Hair Phys. Chem. Chem. Phys., 2021, 23, 25038 DOI:10.1039/D1CP02626G |
Spherand complexes with Li+ and Na+ ions in the gas phase: encapsulation structure and characteristic unimolecular dissociation
Motoki Kida, Kanako Wada, Satoru Muramatsu, Rong Shang, Yohsuke Yamamoto and Yoshiya Inokuchi Phys. Chem. Chem. Phys., 2021, 23, 25029 DOI:10.1039/D1CP03336K |
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| Ultra-high thermal conductivities of tetrahedral carbon allotropes with non-simple structures
Qiang Chen, Pei Zhang, Tao Ouyang, Xiaoliang Zhang and Guangzhao Qin Phys. Chem. Chem. Phys., 2021, 23, 24550 DOI:10.1039/D1CP02347K |
Superparamagnetic nanoparticles with LC polymer brush shell as efficient dopants for ferronematic phases
Karin Koch, Matthias Kundt, Anda Barkane, Hajnalka Nadasi, Samira Webers, Joachim Landers, Heiko Wende, Alexey Eremin and Annette M. Schmidt Phys. Chem. Chem. Phys., 2021, 23, 24557 DOI:10.1039/D1CP03005A |
The electromagnetic performance of transition metal-substituted monolayer black arsenic-phosphorus
Changdong Zheng, Ke Jiang, Kailun Yao, Sicong Zhu and Kaiming Wu Phys. Chem. Chem. Phys., 2021, 23, 24570 DOI:10.1039/D1CP02583J |
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| Exciton delocalization length in chlorosomes investigated by lineshape dynamics of two-dimensional electronic spectra
Sunhong Jun, Cheolhee Yang, Seungjoo Choi, Megumi Isaji, Hitoshi Tamiaki, Hyotcherl Ihee and Jeongho Kim Phys. Chem. Chem. Phys., 2021, 23, 24111 DOI:10.1039/D1CP03413H |
Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity
Dongbo Zhao, Xin He, Meng Li, Bin Wang, Chunna Guo, Chunying Rong, Pratim K. Chattaraj and Shubin Liu Phys. Chem. Chem. Phys., 2021, 23, 24118 DOI:10.1039/D1CP02516C |
Exploring the binding mechanism of positive allosteric modulators in human metabotropic glutamate receptor 2 using molecular dynamics simulations
Panpan Wang, Xiaonan Gao, Ke Zhang, Qinglan Pei, Xiaobo Xu, Fengmei Yan, Jianghong Dong and Chenxi Jing Phys. Chem. Chem. Phys., 2021, 23, 24125 DOI:10.1039/D1CP02157E |
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| Interfacial acidity on the strontium titanate surface: a scaling paradigm and the role of the hydrogen bond
Robert C. Chapleski, Azhad U. Chowdhury, Kyle R. Mason, Robert L. Sacci, Benjamin Doughty and Sharani Roy Phys. Chem. Chem. Phys., 2021, 23, 23478 DOI:10.1039/D1CP03587H |
Parameter space exploration reveals interesting Mn-doped SrTiO3 structures
Gil M. Repa and Lisa A. Fredin Phys. Chem. Chem. Phys., 2021, 23, 23486 DOI:10.1039/D1CP02417E |
Challenges in tin perovskite solar cells
Mahmoud Aldamasy, Zafar Iqbal, Guixiang Li, Jorge Pascual, Fahad Alharthi, Antonio Abate and Meng Li Phys. Chem. Chem. Phys., 2021, 23, 23413 DOI:10.1039/D1CP02596A |
A simple derivation of the shell polarizability formula and investigation of the plasmonic behavior of aluminum nanoshells with the Mie theory
Chuanfu Huang and Heng Zhang Phys. Chem. Chem. Phys., 2021, 23, 23501 DOI:10.1039/D1CP01699G |
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| Molecular dynamics simulations of hyperbranched poly(ethylene imine)–graphene oxide nanocomposites as dye adsorbents for water purification
I. Tanis, E. Kostarellou and K. Karatasos Phys. Chem. Chem. Phys., 2021, 23, 22874 DOI:10.1039/D1CP02461B |
Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)2(NCS)2]4−, [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], via ab initio molecular dynamics
Fulvio Perrella, Alessio Petrone and Nadia Rega Phys. Chem. Chem. Phys., 2021, 23, 22885 DOI:10.1039/D1CP03151A |
Spontaneous NaCl-doped ices Ih, Ic, III, V and VI. Understanding the mechanism of ion inclusion and its dependence on the crystalline structure of ice
M. M. Conde, M. Rovere and P. Gallo Phys. Chem. Chem. Phys., 2021, 23, 22897 DOI:10.1039/D1CP02638K |
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| Photochemistry and UV/vis spectroscopy of hydrated vanadium cations, V+(H2O)n, n = 1–41, a model system for photochemical hydrogen evolution
Jakob Heller, Tobias F. Pascher, Dominik Muß, Christian van der Linde, Martin K. Beyer and Milan Ončák Phys. Chem. Chem. Phys., 2021, 23, 22251 DOI:10.1039/D1CP02382A |
Oscillatory dynamics during the methanol electrooxidation reaction on Pt(111)
Kaline Nascimento da Silva and Elton Sitta Phys. Chem. Chem. Phys., 2021, 23, 22263 DOI:10.1039/D1CP02490F |
Local structure and NO adsorption/desorption property of Pd2+ cations at different paired Al sites in CHA zeolite
Shunsaku Yasumura, Taihei Ueda, Hajime Ide, Katsumasa Otsubo, Chong Liu, Nao Tsunoji, Takashi Toyao, Zen Maeno and Ken-ichi Shimizu Phys. Chem. Chem. Phys., 2021, 23, 22273 DOI:10.1039/D1CP02668B |
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| Interacting resonances and antiresonances in conjugated hydrocarbons: exceptional points and bound states in the continuum
Nikolay Shubin, Aleksei Emelianov, Yuriy Uspenskii and Alexander Gorbatsevich Phys. Chem. Chem. Phys., 2021, 23, 20854 DOI:10.1039/D1CP02504J |
The impact of chromophore choice on the assembly kinetics and primary photochemistry of a red/green cyanobacteriochrome
David Buhrke Phys. Chem. Chem. Phys., 2021, 23, 20867 DOI:10.1039/D1CP02696H |
Catalyst deep neural networks (Cat-DNNs) in singlet fission property prediction
Shuqian Ye, Jiechun Liang and Xi Zhu Phys. Chem. Chem. Phys., 2021, 23, 20835 DOI:10.1039/D1CP03594K |
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| Probing reaction processes and reversibility in Earth-abundant Na3FeF6 for Na-ion batteries
Emily E. Foley, Anthony Wong, Rebecca C. Vincent, Alexis Manche, Aryan Zaveri, Eliovardo Gonzalez-Correa, Gabriel Ménard and Raphaële J. Clément Phys. Chem. Chem. Phys., 2021, 23, 20052 DOI:10.1039/D1CP02763H |
Fabrication of high quality electrochemical SERS (EC-SERS) substrates using physical vapour deposition
Carolyn G. Farling, Mary C. Stackaruk, Cory C. Pye and Christa L. Brosseau Phys. Chem. Chem. Phys., 2021, 23, 20065 DOI:10.1039/D1CP02416G |
Theoretical study of the mechanism of the solvent dependency of ESIPT in HBT
Keiji Naka, Hirofumi Sato and Masahiro Higashi Phys. Chem. Chem. Phys., 2021, 23, 20080 DOI:10.1039/D0CP06604D |
Mass spectrometric and theoretical study on the formation of uranyl hydride from uranyl carboxylate
Zhixin Xiong, Xiuting Chen and Yu Gong Phys. Chem. Chem. Phys., 2021, 23, 20073 DOI:10.1039/D1CP03092B |
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| cis → trans photoisomerisation of azobenzene: a fresh theoretical look
Isabella C. D. Merritt, Denis Jacquemin and Morgane Vacher Phys. Chem. Chem. Phys., 2021, 23, 19155 DOI:10.1039/D1CP01873F |
Full-spectrum thermal analysis in twisted bilayer graphene
Wenxiang Liu, Yongqiang Wu, Yang Hong, Bo Hou, Jingchao Zhang and Yanan Yue Phys. Chem. Chem. Phys., 2021, 23, 19166 DOI:10.1039/D1CP01715B |
Solvent effect on the competition between weak and strong interactions in phenol solutions studied by near-infrared spectroscopy and DFT calculations
Mirosław Antoni Czarnecki, Yusuke Morisawa, Yukiteru Katsumoto, Tomoyuki Takaya, Swapnil Singh, Harumi Sato and Yukihiro Ozaki Phys. Chem. Chem. Phys., 2021, 23, 19188 DOI:10.1039/D1CP02103F |
Electronic excitation spectra of cerium oxides: from ab initio dielectric response functions to Monte Carlo electron transport simulations
Andrea Pedrielli, Pablo de Vera, Paolo E. Trevisanutto, Nicola M. Pugno, Rafael Garcia-Molina, Isabel Abril, Simone Taioli and Maurizio Dapor Phys. Chem. Chem. Phys., 2021, 23, 19173 DOI:10.1039/D1CP01810H |
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| Induced VCD and conformational chirality in host–guest complexes of a chiral ammonium salt with crown ethers
Luisa Weirich and Christian Merten Phys. Chem. Chem. Phys., 2021, 23, 18300 DOI:10.1039/D1CP01846A |
Progress in phase-sensitive sum frequency generation spectroscopy
Shoichi Yamaguchi and Takuhiro Otosu Phys. Chem. Chem. Phys., 2021, 23, 18253 DOI:10.1039/D1CP01994E |
Crucial impact of exchange between layers on temperature programmed desorption
Tobias Dickbreder, Ralf Bechstein and Angelika Kühnle Phys. Chem. Chem. Phys., 2021, 23, 18314 DOI:10.1039/D1CP01924D |
Wide-angle X-ray scattering and molecular dynamics simulations of supercooled protein hydration water
Maddalena Bin, Rafat Yousif, Sharon Berkowicz, Sudipta Das, Daniel Schlesinger and Fivos Perakis Phys. Chem. Chem. Phys., 2021, 23, 18308 DOI:10.1039/D1CP02126E |
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| Nuclear spin relaxation as a probe of zeolite acidity: a combined NMR and TPD investigation of pyridine in HZSM-5
Neil Robinson, Pierre Bräuer, Andrew P. E. York and Carmine D’Agostino Phys. Chem. Chem. Phys., 2021, 23, 17752 DOI:10.1039/D1CP01515J |
Dichotomy between heterotypic and homotypic interactions by a common chemical law
Jérôme J. Lacroix Phys. Chem. Chem. Phys., 2021, 23, 17761 DOI:10.1039/D1CP02171K |
Controlling radiolysis chemistry on the nanoscale in liquid cell scanning transmission electron microscopy
Juhan Lee, Daniel Nicholls, Nigel D. Browning and B. Layla Mehdi Phys. Chem. Chem. Phys., 2021, 23, 17766 DOI:10.1039/D0CP06369J |
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| Unveiling the mechanisms behind the ferroelectric response in the Sr(Nb,Ta)O2N oxynitrides
J. S. Gelves-Badillo, Aldo H. Romero and A. C. Garcia-Castro Phys. Chem. Chem. Phys., 2021, 23, 17142 DOI:10.1039/D1CP01716K |
Ferromagnetic Dirac half-metallicity in transition metal embedded honeycomb borophene
Yanxia Wang, Xue Jiang, Yi Wang and Jijun Zhao Phys. Chem. Chem. Phys., 2021, 23, 17150 DOI:10.1039/D1CP01708J |
The synergistic mechanisms of apo-ferritin structural transitions and Au(III) ion transportation: molecular dynamics simulations with the Markov state model
Xue Peng, Chenlin Lu, Zheng Liu and Diannan Lu Phys. Chem. Chem. Phys., 2021, 23, 17158 DOI:10.1039/D1CP01828K |
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| The redox potential of a heme cofactor in Nitrosomonas europaea cytochrome c peroxidase: a polarizable QM/MM study
Elizabeth A. Karnaukh and Ksenia B. Bravaya Phys. Chem. Chem. Phys., 2021, 23, 16506 DOI:10.1039/D0CP06632J |
Non-innocent ligand flavone and curcumin inspired ruthenium photosensitizers for solar energy conversion
Nicholas A. Lee, Ken T. Ngo, Gerald E. Gilligan, Massimilliano Lamberto and Jonathan Rochford Phys. Chem. Chem. Phys., 2021, 23, 16516 DOI:10.1039/D1CP01853A |
Energetics and optimal molecular packing for singlet fission in BN-doped perylenes: electronic adiabatic state basis screening
Anurag Singh, Alexander Humeniuk and Merle I. S. Röhr Phys. Chem. Chem. Phys., 2021, 23, 16525 DOI:10.1039/D1CP01762D |
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| Impact of tensile and compressive forces on the hydrolysis of cellulose and chitin
Hirokazu Kobayashi, Yusuke Suzuki, Takuya Sagawa, Kyoichi Kuroki, Jun-ya Hasegawa and Atsushi Fukuoka Phys. Chem. Chem. Phys., 2021, 23, 15908 DOI:10.1039/D1CP01650D |
Possible effects of fluxionality of a cavitand on its catalytic activity through confinement
Ranita Pal and Pratim Kumar Chattaraj Phys. Chem. Chem. Phys., 2021, 23, 15817 DOI:10.1039/D1CP01826D |
Coinage-metal pillarplexes hosts. Insights into host–guest interaction nature and luminescence quenching effects
Macarena Rojas-Poblete, Peter L. Rodríguez-Kessler, Raul Guajardo Maturana and Alvaro Muñoz-Castro Phys. Chem. Chem. Phys., 2021, 23, 15917 DOI:10.1039/D1CP00849H |
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| Electrochemical behavior and electrodeposition of gallium in 1,2-dimethoxyethane-based electrolytes
Wouter Monnens, Pin-Cheng Lin, Clio Deferm, Koen Binnemans and Jan Fransaer Phys. Chem. Chem. Phys., 2021, 23, 15492 DOI:10.1039/D1CP01074C |
Reconciling experimental and theoretical vibrational deactivation in low-energy O + N2 collisions
Qizhen Hong, Massimiliano Bartolomei, Fabrizio Esposito, Cecilia Coletti, Quanhua Sun and Fernando Pirani Phys. Chem. Chem. Phys., 2021, 23, 15475 DOI:10.1039/D1CP01976G |
Electronic-vibrational density evolution in a perylene bisimide dimer: mechanistic insights into excitation energy transfer
Sohang Kundu and Nancy Makri Phys. Chem. Chem. Phys., 2021, 23, 15503 DOI:10.1039/D1CP02135D |
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| Dissociation kinetics of propane–methane and butane–methane hydrates below the melting point of ice
Satoshi Takeya and Akihiro Hachikubo Phys. Chem. Chem. Phys., 2021, 23, 15003 DOI:10.1039/D1CP01381E |
Core–shell PdAu nanocluster catalysts to suppress sulfur poisoning
Shan Gao, Linxia Wang, Hui Li, Zunfeng Liu, Guoliang Shi, Jianfei Peng, Bin Wang, Weichao Wang and Kyeongjae Cho Phys. Chem. Chem. Phys., 2021, 23, 15010 DOI:10.1039/D1CP01274F |
On the thermodynamics of folding of an i-motif DNA in solution under favorable conditions
Jussara Amato, Federica D’Aria, Simona Marzano, Nunzia Iaccarino, Antonio Randazzo, Concetta Giancola and Bruno Pagano Phys. Chem. Chem. Phys., 2021, 23, 15030 DOI:10.1039/D1CP01779A |
Dynamics of aqueous peptide solutions in folded and disordered states examined by dynamic light scattering and dielectric spectroscopy
Jorge H. Melillo, Jan Philipp Gabriel, Florian Pabst, Thomas Blochowicz and Silvina Cerveny Phys. Chem. Chem. Phys., 2021, 23, 15020 DOI:10.1039/D1CP01893K |
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| Theory of the electrostatic surface potential and intrinsic dipole moments at the mixed ionic electronic conductor (MIEC)–gas interface
Nicholas J. Williams, Ieuan D. Seymour, Robert T. Leah, Subhasish Mukerjee, Mark Selby and Stephen J. Skinner Phys. Chem. Chem. Phys., 2021, 23, 14569 DOI:10.1039/D1CP01639C |
Diffusion of protons and sodium ions in silicophosphate glasses: insight based on first-principles molecular dynamic simulations
Kazuya Takada, Tomoyuki Tamura, Hirotaka Maeda and Toshihiro Kasuga Phys. Chem. Chem. Phys., 2021, 23, 14580 DOI:10.1039/D1CP01646F |
Power-dependent photophysical pathways of upconversion in BaTiO3:Er3+
Hyeongyu Bae, Eunsang Lee and Kang Taek Lee Phys. Chem. Chem. Phys., 2021, 23, 14587 DOI:10.1039/D1CP01679B |
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| Determining usefulness of machine learning in materials discovery using simulated research landscapes
Marcos del Cueto and Alessandro Troisi Phys. Chem. Chem. Phys., 2021, 23, 14156 DOI:10.1039/D1CP01761F |
Influence of the crystal packing in singlet fission: one step beyond the gas phase approximation
Luis Enrique Aguilar Suarez, Coen de Graaf and Shirin Faraji Phys. Chem. Chem. Phys., 2021, 23, 14164 DOI:10.1039/D1CP00298H |
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| Environment-controlled water adsorption at hydroxyapatite/collagen interfaces
Valerie Vaissier Welborn Phys. Chem. Chem. Phys., 2021, 23, 13789 DOI:10.1039/D1CP01028J |
Chemically synthesized (Ag, Mn2O3)-codecorated ZnO nanoparticles for achieving superior visible light-induced photodegradation and enhanced gas sensing activity
Jing Li, Qiuping Zhang, Huan Yuan, Kaiyi Luo, Yutong Liu, Wenyu Hu, Ming Xu and Shuyan Xu Phys. Chem. Chem. Phys., 2021, 23, 13797 DOI:10.1039/D1CP00716E |
Transient FTIR spectroscopy after one- and two-colour excitation on a highly luminescent chromium(III) complex
Pit Boden, Patrick Di Martino-Fumo, Gereon Niedner-Schatteburg, Wolfram Seidel, Katja Heinze and Markus Gerhards Phys. Chem. Chem. Phys., 2021, 23, 13808 DOI:10.1039/D1CP01077H |
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| Demonstration of neutron radiation-induced nucleation of supercooled water
Matthew Szydagis, Cecilia Levy, Yujia Huang, Alvine C. Kamaha, Corwin C. Knight, Gregory R. C. Rischbieter and Peter W. Wilson Phys. Chem. Chem. Phys., 2021, 23, 13440 DOI:10.1039/D1CP01083B |
Gaseous cyclodextrin-closo-dodecaborate complexes χCD·B12X122− (χ = α, β, and γ; X = F, Cl, Br, and I): electronic structures and intramolecular interactions
Yanrong Jiang, Qinqin Yuan, Wenjin Cao, Markus Rohdenburg, Marc C. Nierstenhöfer, Zhipeng Li, Yan Yang, Cheng Zhong, Carsten Jenne, Jonas Warneke, Haitao Sun, Zhenrong Sun and Xue-Bin Wang Phys. Chem. Chem. Phys., 2021, 23, 13447 DOI:10.1039/D1CP01131F |
The energy level alignment of the ferrocene–EGaIn interface studied with photoelectron spectroscopy
Nipun Kumar Gupta, Thorsten Schultz, Senthil Kumar Karuppannan, Ayelet Vilan, Norbert Koch and Christian A. Nijhuis Phys. Chem. Chem. Phys., 2021, 23, 13458 DOI:10.1039/D1CP01690C |
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| C9N4 and C2N6S3 monolayers as promising anchoring materials for lithium–sulfur batteries: weakening the shuttle effect via optimizing lithium bonds
Yinan Dong, Bai Xu, Haiyu Hu, Jiashu Yang, Fengyu Li, Jian Gong and Zhongfang Chen Phys. Chem. Chem. Phys., 2021, 23, 12958 DOI:10.1039/D1CP01022K |
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| Application-specific thermodynamic favorability zones for direct air capture of carbon dioxide
Haley A. Petersen and Oana R. Luca Phys. Chem. Chem. Phys., 2021, 23, 12533 DOI:10.1039/D1CP01670A |
On the association of frustrated Lewis pairs in ionic liquids: a molecular dynamics simulation study
Xiaoqing Liu, Xiaojing Wang, Yao Li, Tianhao Yu, Weizhen Zhao and Lei Liu Phys. Chem. Chem. Phys., 2021, 23, 12541 DOI:10.1039/D1CP00479D |
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| Impact of iodine loading and substitution position on intersystem crossing efficiency in a series of ten methylated-meso-phenyl-BODIPY dyes
Jack T. Ly, Kayla F. Presley, Thomas M. Cooper, Luke A. Baldwin, Matthew J. Dalton and Tod A. Grusenmeyer Phys. Chem. Chem. Phys., 2021, 23, 12033 DOI:10.1039/D0CP05904H |
Potassium and sodium ion complexes with a partial peptide of the selectivity filter in K+ channels studied by cold ion trap infrared spectroscopy: the effect of hydration
Takumi Negoro, Keisuke Hirata, James M. Lisy, Shun-ichi Ishiuchi and Masaaki Fujii Phys. Chem. Chem. Phys., 2021, 23, 12045 DOI:10.1039/D1CP00936B |
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| The electrochemistry of size dependent graphene via liquid phase exfoliation: capacitance and ionic transport
Varisara Deerattrakul, Wisit Hirunpinyopas, Nuttapon Pisitpipathsin, Thanit Saisopa, Montree Sawangphruk, Chakrit Nualchimplee and Pawin Iamprasertkun Phys. Chem. Chem. Phys., 2021, 23, 11616 DOI:10.1039/D1CP00887K |
Theoretical study on the effect of applying an external static electric field on the singlet fission dynamics of pentacene dimer models
Takayoshi Tonami, Ryota Sugimori, Ryota Sakai, Kazuaki Tokuyama, Hajime Miyamoto and Masayoshi Nakano Phys. Chem. Chem. Phys., 2021, 23, 11624 DOI:10.1039/D1CP00880C |
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| The many-body expansion for aqueous systems revisited: III. Hofmeister ion–water interactions
Kristina M. Herman, Joseph P. Heindel and Sotiris S. Xantheas Phys. Chem. Chem. Phys., 2021, 23, 11196 DOI:10.1039/D1CP00409C |
Role of conformational heterogeneity in ligand recognition by viral RNA molecules
Lev Levintov and Harish Vashisth Phys. Chem. Chem. Phys., 2021, 23, 11211 DOI:10.1039/D1CP00679G |
Capturing the dynamic association between a tris-dipicolinate lanthanide complex and a decapeptide: a combined paramagnetic NMR and molecular dynamics exploration
Sandrine Denis-Quanquin, Alessio Bartocci, Florence Szczepaniak, Francois Riobé, Olivier Maury, Elise Dumont and Nicolas Giraud Phys. Chem. Chem. Phys., 2021, 23, 11224 DOI:10.1039/D0CP06570F |
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| Ordered mesoporous metal oxides for electrochemical applications: correlation between structure, electrical properties and device performance
Erdogan Celik, Yanjiao Ma, Torsten Brezesinski and Matthias T. Elm Phys. Chem. Chem. Phys., 2021, 23, 10706 DOI:10.1039/D1CP00834J |
Exploration of irradiation intensity dependent external in-band quantum yield for ZnO and CuO/ZnO photocatalysts
Kaiyi Luo, Wenyu Hu, Jiaxuan Wei, Qiuping Zhang, Zhonghao Wu, Dongyang Li, Feng Miao, Yi Huang, Min Xu, Jian Ma, Chunhong Li, Gang Chen, Rui Han, Xiaoyi Wang, Xudong Cui and Pierre Ruterana Phys. Chem. Chem. Phys., 2021, 23, 10768 DOI:10.1039/D0CP06649D |
Enrichment effects of ionic liquid mixtures at polarized electrode interfaces monitored by potential screening
Sunghwan Shin, Francesco Greco, Florian Maier and Hans-Peter Steinrück Phys. Chem. Chem. Phys., 2021, 23, 10756 DOI:10.1039/D0CP04811A |
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| 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 |
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| 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 |
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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 |
