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Water reorientation dynamics in colloidal water–oil emulsions Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-30 Eliane P. van Dam, Roland Gouzy, Eddie Pelan, Krassimir P. Velikov, Huib J. Bakker
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First-principles study of closo-dodecaborates M2B12H12 (M = Li, Na, K) as solid-state electrolyte materials Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-30 A. Akrouchi, H. Benzidi, A. Al-Shami, A. El kenz, A. Benyoussef, A. El Kharbachi, O. Mounkachi
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The influence of the cation structure on the basicity-related polarity of ionic liquids Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-17 Nadine Weiß, Gabi Thielemann, Kevin Nagel, Caroline H. Schmidt, Andreas Seifert, Lysann Kaßner, Veronika Strehmel, Björn Corzilius, Christian Schröder, Stefan Spange
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Dissociation of HCl in water nanoclusters: an energy decomposition analysis perspective Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-11 Alexander Zech, Martin Head-Gordon
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Selective excitation of hydrogen doubles the yield and improves the robustness of parahydrogen-induced polarization of low-γ nuclei Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-10 Andreas B. Schmidt, Arne Brahms, Frowin Ellermann, Stephan Knecht, Stephan Berner, Jürgen Hennig, Dominik von Elverfeldt, Rainer Herges, Jan-Bernd Hövener, Andrey N. Pravdivtsev
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Reversible electrowetting transitions on superhydrophobic surfaces Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-05 D. Vanzo, A. Luzar, D. Bratko
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Combined first-principles statistical mechanics approach to sulfur structure in organic cathode hosts for polymer based lithium–sulfur (Li–S) batteries Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-26 Yannik Schütze, Ranielle de Oliveira Silva, Jiaoyi Ning, Jörg Rappich, Yan Lu, Victor G. Ruiz, Annika Bande, Joachim Dzubiella
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Computational elucidations on the role of vibrations in energy transfer processes of photosynthetic complexes Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-26 Kwang Hyun Cho, Young Min Rhee
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Ballistic ΔS = 2 intersystem crossing in a cobalt cubane following ligand-field excitation probed by extreme ultraviolet spectroscopy Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-24 Yusef Shari'ati, Josh Vura-Weis
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Decomposition of nitric oxide by rhodium cluster cations at high temperatures Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-23 Toshiaki Nagata, Kimihiro Kawada, Xuemei Chen, Masato Yamaguchi, Ken Miyajima, Fumitaka Mafuné
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Theoretical probing of twenty-coordinate actinide-centered boron molecular drums Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-18 Juan Wang, Nai-Xin Zhang, Cong-Zhi Wang, Qun-Yan Wu, Jian-Hui Lan, Zhi-Fang Chai, Chang-Ming Nie, Wei-Qun Shi
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Strain-engineering on GeSe: Raman spectroscopy study Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-16 Jin-Jin Wang, Yi-Feng Zhao, Jun-Ding Zheng, Xiao-Ting Wang, Xing Deng, Zhao Guan, Ru-Ru Ma, Ni Zhong, Fang-Yu Yue, Zhong-Ming Wei, Ping-Hua Xiang, Chun-Gang Duan
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Elucidating the promotion of Na2CO3 in CO2 capture by Li4SiO4 Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-16 Zhen Wang, Qian Xu, Kun Peng, Zirui Wang, Xingli Zou, Hongwei Cheng, Xionggang Lu
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Spectroelectrochemical study of the reduction of 2-methyl-9H-thioxanthene-9-one and its S,S-dioxide and electronic absorption spectra of their molecular ions Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-15 Danila S. Odintsov, Inna K. Shundrina, Dmitry E. Gorbunov, Nina P. Gritsan, Jens Beckmann, Leonid A. Shundrin
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Excited-state structure of copper phenanthroline-based photosensitizers Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-15 Alexander Guda, Johannes Windisch, Benjamin Probst, Jeroen A. van Bokhoven, Roger Alberto, Maarten Nachtegaal, Lin X. Chen, Grigory Smolentsev
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Doping and coupling strength in molecular conductors: polyacetylene as a case study Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-12 Carlos M. Bustamante, Damián A. Scherlis
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Mixed fatty acid-phospholipid protocell networks Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-11 Inga Põldsalu, Elif Senem Köksal, Irep Gözen
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Unraveling the superior anchoring of lithium polyselenides to the confinement bilayer C2N: an efficient host material for lithium–selenium batteries Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-10 Shuwei Tang, Chenchen Liu, Wen Sun, Jingyi Zhang, Shulin Bai, Xu Zhang, Shaobin Yang
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The coexistence of superior intrinsic piezoelectricity and thermoelectricity in two-dimensional Janus α-TeSSe Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-09 Shaobo Chen, Xiangrong Chen, Zhaoyi Zeng, Huayun Geng, Huabing Yin
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In pursuit of accurate interlayer potentials for twisted bilayer graphynes. Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-30 Ajay Melekamburath,Anto James,Megha Rajeevan,Chris John,Rotti Srinivasamurthy Swathi
Recent explorations of twist in bilayer graphene and the discovery of superconducting phases at certain magic angles have laid the groundwork for a new branch in materials science called twistronics. However, theoretical studies on twisted layered materials are impeded due to the computational expense associated with first-principles calculations. Empirical force field approaches that include anisotropic
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Flow effects on the surface properties of surfactant foam films. Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-30 Zhicheng Ye,Jie Yang,Haiping Su,Cheng Lian,Yazhuo Shang,Honglai Liu
The surface electrostatic properties of liquid foam, involving the electrokinetic (EK) phenomena in the liquid-gas interface, have significant effects on the stability of the foam. Here, we established a theoretical model for ion transport in liquid films by combining the liquid flow and surface reaction. We found that the surface electrostatic properties of liquid foams were influenced unexpectedly
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Remarkably high solvatochromism in the circular dichroism spectra of the polyproline-II conformation: limitations or new opportunities? Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-22 Vladimir Kubyshkin, Jochen Bürck, Oleg Babii, Nediljko Budisa, Anne S. Ulrich
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Single-ion solvation free energy: A new cluster–continuum approach based on the cluster expansion method Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-15 Virgínia C. Rufino, Josefredo R. Pliego Jr
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Rapid screening alloying elements for improved corrosion resistance on the Mg(0001) surface using first principles calculations Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-15 Chi Zhang, Junsheng Wang, Xin Li, Shuo Wang, Shijie Zhu, Shaokang Guan
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Time-dependent quantum dynamics study of the F + C2H6 → HF + C2H5 reaction Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-15 Delu Gao, Dunyou Wang
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Decay of hydrogen bonding in mixtures of aliphatic heptanols and bistriflimide ionic liquids Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-08 Václav Pokorný, Vojtěch Štejfa, Květoslav Růžička, Ctirad Červinka
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A DFT-design of single component bifunctional organocatalysts for the carbon dioxide/propylene oxide coupling reaction Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-08 Morad M. El-Hendawy, Ibtesam M. Desoky, Mahmoud M. A. Mohamed
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From groove binding to intercalation: unravelling the weak interactions and other factors modulating the modes of interaction between methylated phenanthroline-based drugs and duplex DNA Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-02 Ángel Sánchez-González, Tarsila G. Castro, Manuel Melle-Franco, Adrià Gil
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A four-band and polarization-independent BDS-based tunable absorber with high refractive index sensitivity Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-10 Xianglong Wu, Ying Zheng, Yao Luo, Jianguo Zhang, Zao Yi, Xianwen Wu, Shubo Cheng, Wenxing Yang, Yang Yu, Pinghui Wu
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Thermal stability of C–F/C(–F)2 bonds in fluorinated graphene detected by in situ heating infrared spectroscopy Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-06 Yulong Li, Jingliang Cheng, Xu Wang, Yang Liu, Xiangyang Liu
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Adsorption of lysozyme into a charged confining pore Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-05 Daniel L. Z. Caetano, Ralf Metzler, Andrey G. Cherstvy, Sidney J. de Carvalho
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Potential energy profile for the Cl + (H2O)3 → HCl + (H2O)2OH reaction. A CCSD(T) study Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-12 Guoliang Li, Ying Yao, Shengyao Lü, Yaoming Xie, Gary E. Douberly, Henry F. Schaefer
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Rotational action spectroscopy of trapped molecular ions Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-10 Oskar Asvany, Stephan Schlemmer
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Homogeneous nucleation of NaCl in supersaturated solutions Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-05 C. P. Lamas, J. R. Espinosa, M. M. Conde, J. Ramírez, P. Montero de Hijes, E. G. Noya, C. Vega, E. Sanz
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A systematic study of the valence electronic structure of cyclo(Gly–Phe), cyclo(Trp–Tyr) and cyclo(Trp–Trp) dipeptides in the gas phase Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-19 Elena Molteni, Giuseppe Mattioli, Paola Alippi, Lorenzo Avaldi, Paola Bolognesi, Laura Carlini, Federico Vismarra, Yingxuan Wu, Rocio Borrego Varillas, Mauro Nisoli, Manjot Singh, Mohammadhassan Valadan, Carlo Altucci, Robert Richter, Davide Sangalli
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Unveiling the mechanisms of organic room-temperature phosphorescence in various surrounding environments: a computational study Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-11 Ancong Zhao, Xiulan Wu, Xin Jiang, Jingran Gao, Jian Wang, Wei Shen
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Laying down of gold nanorods monolayers on solid surfaces for surface enhanced Raman spectroscopy applications Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-09 Haidong Zhao, Katsuhiro Isozaki, Tomoya Taguchi, Shengchun Yang, Kazushi Miki
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Pressure effects on the metallization and dielectric properties of GaP Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-09 Hao Liu, Jia Wang, Guozhao Zhang, Yonghao Han, Baojia Wu, Chunxiao Gao
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The ferromagnetic and anti-ferromagnetic phases (cubic, tetragonal, orthorhombic) of KMnF3. A quantum mechanical investigation Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-06 Fabien Pascale, Philippe D’Arco, Roberto Dovesi
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Synthesis of 2D semiconducting single crystalline Bi2S3 for high performance electronics Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-04 Youngchan Kim, Euihoon Jeong, Minwoong Joe, Changgu Lee
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Nonradiative relaxation mechanisms of the elusive silole molecule Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-23 Daniel de Castro Araujo Valente, Itamar Borges, Thiago Messias Cardozo
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Conversion of cyclic xylose into xylitol on Ru, Pt, Pd, Ni, and Rh catalysts: a density functional theory study Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-17 Shedrack G. Akpe, Sun Hee Choi, Hyung Chul Ham
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Vibrational predissociation versus intramolecular vibrational energy redistribution (IVR) in rare gas⋯dihalogen complexes: IVR identified in Ar⋯I2(B, ν′) using velocity-map imaging Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-16 Camille Makarem, Jie Wei, Richard A. Loomis, Joshua P. Darr
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Structural and mechanistic insights into low-temperature CO oxidation over a prototypical high entropy oxide by Cu L-edge operando soft X-ray absorption spectroscopy Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-16 Francesco Tavani, Martina Fracchia, Alessandro Tofoni, Luca Braglia, Andrea Jouve, Sara Morandi, Maela Manzoli, Piero Torelli, Paolo Ghigna, Paola D'Angelo
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A theoretical study of the electrochemical reduction of CO2 on cerium dioxide supported palladium single atoms and nanoparticles Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-10 Yannv Guo, Haiyan Zhu, He Zhao, Qinfu Zhao, Caihua Zhou, Bingbing Suo, Wenli Zou, Zhenyi Jiang, Yawei Li
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The electron attachment effect on the structure and properties of ortho-hydroxyaryl Schiff and Mannich bases – the hydrogen/proton transfer processes Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-04 Jerzy J. Jański, Szczepan Roszak, Kazimierz Orzechowski, Lucjan Sobczyk
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On the fate of high-resolution electron energy loss spectroscopy (HREELS), a versatile probe to detect surface excitations: will the Phoenix rise again? Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-10-26 Antonio Politano
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Probing the nature of donor–acceptor effects in conjugated materials: a joint experimental and computational study of model conjugated oligomers Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-22 Trent E. Anderson, Evan W. Culver, Irene Badía-Domínguez, Wyatt D. Wilcox, Claire E. Buysse, M. Carmen Ruiz Delgado, Seth C. Rasmussen
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Haeckelite phosphorus: an emerging 2D allotrope of phosphorus for potential use in LIBs/SIBs Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-02 Gayatree Barik, Sourav Pal
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Intense chiral signal from α-helical poly-L-alanine observed in low-frequency Raman optical activity Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-22 Shigeki Yamamoto, Shota Ishiro, Jiří Kessler, Petr Bouř
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Two-dimensional XC6-enes (X = Ge, Sn, Pb) with moderate band gaps, biaxial negative Poisson's ratios, and high carrier mobility Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-16 Hongxia Bu, Xiaobiao Liu, Huimin Yuan, Xiaojuan Yuan, Mingwen Zhao
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Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-12 Hans Hon Sang Chan, Nathan Fitzpatrick, Javier Segarra-Martí, Michael J. Bearpark, David P. Tew
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Unprecedented observation and characterization of sulfur-centred bifurcated hydrogen bonds Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-11 Xiantao Ma, Yingying Zhu, Jing Yu, Geng Zhao, Jiaxin Duanmu, Yiyun Yuan, Xue-Ping Chang, Dongli Xu, Qiuju Zhou
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Insights from density functional theory calculations into the effects of the adsorption and dissociation of water on the surface properties of zinc diphosphide (ZnP2) nanocrystals Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-11 Barbara Farkaš, Aleksandar Živković, Veikko Uahengo, Nelson Y. Dzade, Nora H. de Leeuw
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Novel two-dimensional boron oxynitride predicted using the USPEX evolutionary algorithm Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-10 Zakhar I. Popov, Kseniya A. Tikhomirova, Victor A. Demin, Suman Chowdhury, Artem R. Oganov, Alexander G. Kvashnin, Dmitry G. Kvashnin
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Data undersampling models for the efficient rule-based retrosynthetic planning Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-08 Min Sik Park, Dongseon Lee, Youngchun Kwon, Eunji Kim, Youn-Suk Choi
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The mechanism of organic radical oxidation catalysed by gold nanoparticles Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-08 Viacheslav Shcherbakov, Sergey A. Denisov, Mehran Mostafavi
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Mechanistic insights into the effects of key mutations on SARS-CoV-2 RBD–ACE2 binding Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-04 Abhishek Aggarwal, Supriyo Naskar, Nikhil Maroli, Biswajit Gorai, Narendra M. Dixit, Prabal K. Maiti
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Thermodynamic properties of a molecular dipolar liquid using the two-phase thermodynamic approach Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-03 Ricardo Palomar, Gemma Sesé
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An electrostatic duel: subtle differences in the catalytic performance of monoamine oxidase A and B isoenzymes elucidated at the residue level using quantum computations Phys. Chem. Chem. Phys. (IF 3.676) Pub Date : 2021-11-02 Alja Prah, Janez Mavri, Jernej Stare
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