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A quantum molecular movie: polyad predissociation dynamics in the VUV excited 3pσ2Σu state of NO2 Faraday Discuss. (IF 3.797) Pub Date : 2020-12-22 Varun Makhija; Andrey E. Boguslavskiy; Ruaridh Forbes; Kevin Veyrinas; Iain Wilkinson; Rune Lausten; Michael S. Schuurman; Edward R. Grant; Albert Stolow
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Concluding remarks: Chemistry of 2-dimensional materials: beyond graphene Faraday Discuss. (IF 3.797) Pub Date : 2021-2-3 Alessandro Silvestri; Alejandro Criado; Maurizio Prato
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Towards novel probes for valence charges via X-ray optical wave mixing Faraday Discuss. (IF 3.797) Pub Date : 2021-1-6 Christina Boemer; Dietrich Krebs; Andrei Benediktovitch; Emanuele Rossi; Simo Huotari; Nina Rohringer
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Mapping static core-holes and ring-currents with X-ray scattering Faraday Discuss. (IF 3.797) Pub Date : 2020-12-30 Andrés Moreno Carrascosa; Mengqi Yang; Haiwang Yong; Lingyu Ma; Adam Kirrander; Peter M. Weber; Kenneth Lopata
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Coupled nuclear–electronic decay dynamics of O2 inner valence excited states revealed by attosecond XUV wave-mixing spectroscopy Faraday Discuss. (IF 3.797) Pub Date : 2020-12-18 Yen-Cheng Lin; Ashley P. Fidler; Arvinder Sandhu; Robert R. Lucchese; C. William McCurdy; Stephen R. Leone; Daniel M. Neumark
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Electronic relaxation of aqueous aminoazobenzenes studied by time-resolved photoelectron spectroscopy and surface hopping TDDFT dynamics calculations Faraday Discuss. (IF 3.797) Pub Date : 2020-12-21 Evgenii Titov; Johan Hummert; Evgenii Ikonnikov; Roland Mitrić; Oleg Kornilov
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Ultraintense, ultrashort pulse X-ray scattering in small molecules Faraday Discuss. (IF 3.797) Pub Date : 2021-1-12 Phay J. Ho; Adam E. A. Fouda; Kai Li; Gilles Doumy; Linda Young
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Strong-field ionization of polyatomic molecules: ultrafast H atom migration and bond formation in the photodissociation of CH3OH Faraday Discuss. (IF 3.797) Pub Date : 2021-1-6 Rituparna Das; Deepak K. Pandey; Vinitha Nimma; Madhusudhan P.; Pranav Bhardwaj; Pooja Chandravanshi; Muhammed Shameem K. M.; Dheeraj K. Singh; Rajesh K. Kushawaha
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Quantum electronic coherences by attosecond transient absorption spectroscopy: ab initio B-spline RCS-ADC study Faraday Discuss. (IF 3.797) Pub Date : 2020-12-8 M. Ruberti
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Perspectives for analyzing non-linear photo-ionization spectra with deep neural networks trained with synthetic Hamilton matrices Faraday Discuss. (IF 3.797) Pub Date : 2020-12-15 Sajal Kumar Giri; Lazaro Alonso; Ulf Saalmann; Jan Michael Rost
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Femtosecond X-ray spectroscopy of haem proteins Faraday Discuss. (IF 3.797) Pub Date : 2021-1-13 Camila Bacellar; Dominik Kinschel; Oliviero Cannelli; Boris Sorokin; Tetsuo Katayama; Giulia F. Mancini; Jeremy R. Rouxel; Yuki Obara; Junichi Nishitani; Hironori Ito; Terumasa Ito; Naoya Kurahashi; Chika Higashimura; Shotaro Kudo; Claudio Cirelli; Gregor Knopp; Karol Nass; Philip J. M. Johnson; Anna Wach; Jakub Szlachetko; Frederico A. Lima; Christopher J. Milne; Makina Yabashi; Toshinori Suzuki;
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Resolving multiphoton processes with high-order anisotropy ultrafast X-ray scattering Faraday Discuss. (IF 3.797) Pub Date : 2020-12-21 Adi Natan; Aviad Schori; Grace Owolabi; James P. Cryan; James M. Glownia; Philip H. Bucksbaum
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Strong-field induced fragmentation and isomerization of toluene probed by ultrafast femtosecond electron diffraction and mass spectrometry Faraday Discuss. (IF 3.797) Pub Date : 2020-12-14 Yanwei Xiong; Kurtis Borne; Andrés Moreno Carrascosa; Sajib Kumar Saha; Kyle J. Wilkin; Mengqi Yang; Surjendu Bhattacharyya; Keyu Chen; Wenpeng Du; Lingyu Ma; Nathan Marshall; J. Pedro F. Nunes; Shashank Pathak; Zane Phelps; Xuan Xu; Haiwang Yong; Kenneth Lopata; Peter M. Weber; Artem Rudenko; Daniel Rolles; Martin Centurion
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Time-resolved imaging of correlation-driven charge migration in light-induced molecular magnets by X-ray scattering Faraday Discuss. (IF 3.797) Pub Date : 2020-12-11 Jean Christophe Tremblay; Vincent Pohl; Gunter Hermann; Gopal Dixit
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Using highly time-resolved online mass spectrometry to examine biogenic and anthropogenic contributions to organic aerosol in Beijing Faraday Discuss. (IF 3.797) Pub Date : 2021-1-21 Archit Mehra; Manjula Canagaratna; Thomas J. Bannan; Stephen D. Worrall; Asan Bacak; Michael Priestley; Dantong Liu; Jian Zhao; Weiqi Xu; Yele Sun; Jacqueline F. Hamilton; Freya A. Squires; James Lee; Daniel J. Bryant; James R. Hopkins; Atallah Elzein; Sri Hapsari Budisulistiorini; Xi Cheng; Qi Chen; Yuwei Wang; Lin Wang; Harald Stark; Jordan E. Krechmer; James Brean; Eloise Slater; Lisa Whalley; Dwayne
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Concluding remarks: Cooperative phenomena in framework materials Faraday Discuss. (IF 3.797) Pub Date : 2021-1-18 Jianwen Jiang
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The state of the field: from inception to commercialization of metal–organic frameworks Faraday Discuss. (IF 3.797) Pub Date : 2020-10-12 Zhijie Chen; Megan C. Wasson; Riki J. Drout; Lee Robison; Karam B. Idrees; Julia G. Knapp; Florencia A. Son; Xuan Zhang; Wolfgang Hierse; Clemens Kühn; Stefan Marx; Benjamin Hernandez; Omar K. Farha
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Vertical profile of particle hygroscopicity and CCN effectiveness during winter in Beijing: insight into the hygroscopicity transition threshold of black carbon Faraday Discuss. (IF 3.797) Pub Date : 2020-10-8 Dawei Hu; Yu Wang; Chenjie Yu; Qiaorong Xie; Siyao Yue; Dongjie Shang; Xin Fang; Rutambhara Joshi; Dantong Liu; James Allan; Zhijun Wu; Min Hu; Pingqing Fu; Gordon McFiggans
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Multi-stimulus linear negative expansion of a breathing M(O2CR)4-node MOF Faraday Discuss. (IF 3.797) Pub Date : 2020-11-12 Daniel Watkins; Thomas M. Roseveare; Mark R. Warren; Stephen P. Thompson; Ashleigh J. Fletcher; Lee Brammer
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Time-resolved pump–probe spectroscopy with spectral domain ghost imaging Faraday Discuss. (IF 3.797) Pub Date : 2020-12-11 Siqi Li; Taran Driver; Oliver Alexander; Bridgette Cooper; Douglas Garratt; Agostino Marinelli; James P. Cryan; Jonathan P. Marangos
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Difference in ambient-personal exposure to PM2.5 and its inflammatory effect in local residents in urban and peri-urban Beijing, China: results of the AIRLESS project Faraday Discuss. (IF 3.797) Pub Date : 2020-10-7 Yiqun Han; Lia Chatzidiakou; Li Yan; Wu Chen; Hanbin Zhang; Anika Krause; Tao Xue; Queenie Chan; Jing Liu; Yangfeng Wu; Ben Barratt; Rod Jones; Tong Zhu; Frank J. Kelly
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Introductory lecture: air quality in megacities Faraday Discuss. (IF 3.797) Pub Date : 2020-10-30 Luisa T. Molina
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Multiphase chemistry experiment in Fogs and Aerosols in the North China Plain (McFAN): integrated analysis and intensive winter campaign 2018 Faraday Discuss. (IF 3.797) Pub Date : 2020-10-5 Guo Li; Hang Su; Nan Ma; Jiangchuan Tao; Ye Kuang; Qiaoqiao Wang; Juan Hong; Yuxuan Zhang; Uwe Kuhn; Shaobin Zhang; Xihao Pan; Nan Lu; Min Tang; Guangjie Zheng; Zhibin Wang; Yang Gao; Peng Cheng; Wanyun Xu; Guangsheng Zhou; Chunsheng Zhao; Bin Yuan; Min Shao; Aijun Ding; Qiang Zhang; Pingqing Fu; Yele Sun; Ulrich Pöschl; Yafang Cheng
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Asia Pacific road transportation emissions, 1900–2050 Faraday Discuss. (IF 3.797) Pub Date : 2020-09-18 Xiaoyi He; Wei Shen; Timothy J. Wallington; Shaojun Zhang; Xiaomeng Wu; Zuguo Bao; Ye Wu
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An evaluation of source apportionment of fine OC and PM2.5 by multiple methods: APHH-Beijing campaigns as a case study Faraday Discuss. (IF 3.797) Pub Date : 2020-09-23 Jingsha Xu; Deepchandra Srivastava; Xuefang Wu; Siqi Hou; Tuan V. Vu; Di Liu; Yele Sun; Athanasia Vlachou; Vaios Moschos; Gary Salazar; Sönke Szidat; André S. H. Prévôt; Pingqing Fu; Roy M. Harrison; Zongbo Shi
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Diurnal and weekly patterns of primary pollutants in Beijing under COVID-19 restrictions Faraday Discuss. (IF 3.797) Pub Date : 2020-09-18 Peter Brimblecombe; Yonghang Lai
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Investigating the background and local contribution of the oxidants in London and Bangkok Faraday Discuss. (IF 3.797) Pub Date : 2020-10-15 M. Anwar H. Khan; Rayne Holland; Amy Foulds; James C. Matthews; Sanjee Panditharatne; Michael E. Jenkin; Douglas Lowe; Panida Navasumrit; Carl J. Percival; Dudley E. Shallcross
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Molecular fragmentation as a way to reveal early electron dynamics induced by attosecond pulses Faraday Discuss. (IF 3.797) Pub Date : 2020-11-20 Jorge Delgado; Manuel Lara-Astiaso; Jesús González-Vázquez; Piero Decleva; Alicia Palacios; Fernando Martín
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Multi-channel photodissociation and XUV-induced charge transfer dynamics in strong-field-ionized methyl iodide studied with time-resolved recoil-frame covariance imaging Faraday Discuss. (IF 3.797) Pub Date : 2020-11-18 Felix Allum; Nils Anders; Mark Brouard; Philip Bucksbaum; Michael Burt; Briony Downes-Ward; Sven Grundmann; James Harries; Yudai Ishimura; Hiroshi Iwayama; Leon Kaiser; Edwin Kukk; Jason Lee; Xiaojing Liu; Russell S. Minns; Kiyonobu Nagaya; Akinobu Niozu; Johannes Niskanen; Jordan O’Neal; Shigeki Owada; James Pickering; Daniel Rolles; Artem Rudenko; Shu Saito; Kiyoshi Ueda; Claire Vallance; Nicholas
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Determination of excited state molecular structures from time-resolved gas-phase X-ray scattering Faraday Discuss. (IF 3.797) Pub Date : 2020-11-18 Haiwang Yong; Andrés Moreno Carrascosa; Lingyu Ma; Brian Stankus; Michael P. Minitti; Adam Kirrander; Peter M. Weber
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Transient resonant Auger–Meitner spectra of photoexcited thymine Faraday Discuss. (IF 3.797) Pub Date : 2020-11-18 Thomas J. A. Wolf; Alexander C. Paul; Sarai D. Folkestad; Rolf H. Myhre; James P. Cryan; Nora Berrah; Phil H. Bucksbaum; Sonia Coriani; Giacomo Coslovich; Raimund Feifel; Todd J. Martinez; Stefan P. Moeller; Melanie Mucke; Razib Obaid; Oksana Plekan; Richard J. Squibb; Henrik Koch; Markus Gühr
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Attosecond laser control of photoelectron angular distributions in XUV-induced ionization of H2 Faraday Discuss. (IF 3.797) Pub Date : 2020-11-11 Roger Y. Bello; Fernando Martín; Alicia Palacios
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XUV pump–XUV probe transient absorption spectroscopy at FELs Faraday Discuss. (IF 3.797) Pub Date : 2020-11-7 Thomas Ding; Marc Rebholz; Lennart Aufleger; Maximilian Hartmann; Veit Stooß; Alexander Magunia; Paul Birk; Gergana Dimitrova Borisova; Carina da Costa Castanheira; Patrick Rupprecht; Yonghao Mi; Thomas Gaumnitz; Zhi-Heng Loh; Sebastian Roling; Marco Butz; Helmut Zacharias; Stefan Düsterer; Rolf Treusch; Christian Ott; Thomas Pfeifer
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Concluding remarks for the new horizons in density functional theory Faraday Discussion Faraday Discuss. (IF 3.797) Pub Date : 2020-10-29 Andreas Savin
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Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory Faraday Discuss. (IF 3.797) Pub Date : 2020-09-02 Ye Jin; Neil Qiang Su; Zehua Chen; Weitao Yang
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Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplings Faraday Discuss. (IF 3.797) Pub Date : 2020-10-01 Anja Massolle; Johannes Neugebauer
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Effect of dynamic correlation on the ultrafast relaxation of uracil in the gas phase Faraday Discuss. (IF 3.797) Pub Date : 2020-10-30 Pratip Chakraborty; Yusong Liu; Thomas Weinacht; Spiridoula Matsika
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Time-resolving the UV-initiated photodissociation dynamics of OCS Faraday Discuss. (IF 3.797) Pub Date : 2020-10-29 Evangelos T. Karamatskos; Suresh Yarlagadda; Serguei Patchkovskii; Marc J. J. Vrakking; Ralph Welsch; Jochen Küpper; Arnaud Rouzée
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Manipulating twisted electrons in strong-field ionization Faraday Discuss. (IF 3.797) Pub Date : 2020-10-22 A. S. Maxwell; G. S. J. Armstrong; M. F. Ciappina; E. Pisanty; Y. Kang; A. C. Brown; M. Lewenstein; C. Figueira de Morisson Faria
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Quo vadis biophotonics? Wearing serendipity and slow science as a badge of pride, and embracing biology Faraday Discuss. (IF 3.797) Pub Date : 2020-10-09 Gerd E. Schröder-Turk
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Optical costs and benefits of disorder in biological photonic crystals Faraday Discuss. (IF 3.797) Pub Date : 2020-09-09 Sébastien R. Mouchet; Stephen Luke; Luke T. McDonald; Pete Vukusic
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PM2.5 pollution in China’s Guanzhong Basin and the USA’s San Joaquin Valley mega-regions Faraday Discuss. (IF 3.797) Pub Date : 2020-10-2 John G. Watson; Junji Cao; Xiaoliang Wang; Judith C. Chow
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The role of a suburban forest in controlling vertical trace gas and OH reactivity distributions – a case study for the Seoul metropolitan area Faraday Discuss. (IF 3.797) Pub Date : 2020-9-28 Saewung Kim; Roger Seco; Dasa Gu; Dianne Sanchez; Daun Jeong; Alex B. Guenther; Youngro Lee; John E. Mak; Luping Su; Dan Bi Kim; Youngjae Lee; Joon-Young Ahn; Tom Mcgee; John Sullivan; Russell Long; William H. Brune; Alexander Thames; Armin Wisthaler; Markus Müller; Thomas Mikoviny; Andy Weinheimer; Melissa Yang; Jung-Hun Woo; Soyoung Kim; Hyunjoo Park
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Enhanced liquid phase exfoliation of graphene in water using an insoluble bis-pyrene stabiliser Faraday Discuss. (IF 3.797) Pub Date : 2020-9-22 Yuyoung Shin; Xavier Just-Baringo; Matthew Boyes; Adyasha Panigrahi; Marco Zarattini; Yingxian Chen; Xinyun Liu; Gareth Morris; Eric Prestat; Kostas Kostarelos; Sandra Vranic; Igor Larrosa; Cinzia Casiraghi
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Membrane Electrostatics Sensed by Tryptophan Anchors in Hydrophobic Model Peptides Depends on Non-Aromatic Interfacial Amino Acids: Implications in Hydrophobic Mismatch Faraday Discuss. (IF 3.797) Pub Date : 2020-09-21 Sreetama Pal; Roger E. Koeppe II; Amitabha Chattopadhyay
WALPs are synthetic α-helical membrane-spanning peptides that constitute a well-studied system for exploring hydrophobic mismatch. These peptides represent a simplified consensus motif for transmembrane domains of intrinsic membrane proteins due to their hydrophobic core of alternating leucine and alanine flanked by membrane-anchoring aromatic tryptophan residues. Although the modulation of mismatch
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Impact of Antimicrobial Peptides on E.coli-mimicking Lipid Model Membranes: correlating structural and dynamic effects using scattering methods Faraday Discuss. (IF 3.797) Pub Date : 2020-09-21 Josefine Eilsø Nielsen; Sylvain Prevost; jenssen havard; Reidar Lund
The mechanism of action of antimicrobial peptides (AMPs) has been debated over many years, and various models have been proposed. In this work we combine small angle X-ray/neutron scattering (SAXS/SANS) techniques to systematically study the effect of AMPs on the cytoplasmic membrane of Escherichia coli (E. coli) bacteria using a simplified model system of 4:1 DMPE:DMPG ([1,2-dimyristoyl-sn-glycer
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Insights into air pollution chemistry and sulphate formation from nitrous acid (HONO) measurements during haze events in Beijing Faraday Discuss. (IF 3.797) Pub Date : 2020-9-21 William J. Bloss; Louisa Kramer; Leigh R. Crilley; Tuan Vu; Roy M. Harrison; Zongbo Shi; James D. Lee; Freya A. Squires; Lisa K. Whalley; Eloise Slater; Robert Woodward-Massey; Chunxiang Ye; Dwayne E. Heard; Shengrui Tong; Siqi Hou; Yele Sun; Jingsha Xu; Lianfang Wei; Pingqing Fu
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Caveolin Induced Membrane Curvature and Lipid Clustering: Two Sides of the Same Coin? Faraday Discuss. (IF 3.797) Pub Date : 2020-09-17 Shikha Prakash; Anjali Krishna; Durba Sengupta
Caveolin-1 (cav-1) is a multi-domain membrane protein that is a key player in cell signaling, endocytosis and mechanoprotection. It is the principle component of cholesterol-rich caveolar domains and has been reported to induce membrane curvature. The molecular mechanisms underlying the interactions of cav-1 with complex membranes leading to modulation of membrane topology and the formation of cholesterol-rich
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Simulation of primary and secondary particles in the streets of Paris using MUNICH Faraday Discuss. (IF 3.797) Pub Date : 2020-9-9 Lya Lugon; Karine Sartelet; Youngseob Kim; Jéremy Vigneron; Olivier Chrétien
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The persistence of a proxy for cooking emissions in megacities: a kinetic study of the ozonolysis of self-assembled films by simultaneous small and wide angle X-ray scattering (SAXS/WAXS) and Raman microscopy Faraday Discuss. (IF 3.797) Pub Date : 2020-9-7 Adam Milsom; Adam M. Squires; Ben Woden; Nicholas J. Terrill; Andrew D. Ward; Christian Pfrang
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Tracer-based characterization of source variations of PM2.5 and organic carbon in Shanghai influenced by the COVID-19 lockdown Faraday Discuss. (IF 3.797) Pub Date : 2020-9-5 Shuhui Zhu; Qiongqiong Wang; Liping Qiao; Min Zhou; Shan Wang; Shengrong Lou; Dandan Huang; Qian Wang; Shengao Jing; Hongli Wang; Changhong Chen; Cheng Huang; Jian Zhen Yu
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Order-disorder transitions of cytoplasmic N-termini in the mechanisms of P-type ATPases Faraday Discuss. (IF 3.797) Pub Date : 2020-09-01 Khondker Rufaka Hossain; Daniel Clayton; Sophia C Goodchild; Alison Rodger; Richard James Payne; Flemming Cornelius; Ronald James Clarke
Membrane protein structure and function are modulated via interactions with their lipid environment. This is particularly true for the integral membrane pumps, the P-type ATPases. These ATPases play vital roles in cell physiology, where they are associated with the transport of cations and lipids, thereby generating and maintaining crucial (electro-)chemical potential gradients across the membrane
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Estimating the accuracy of the MARTINI model towards the investigation of Peripheral Protein-Membrane Interactions Faraday Discuss. (IF 3.797) Pub Date : 2020-09-01 Sriraksha Srinivasan; Valeria Zoni; Stefano Vanni
Peripheral membrane proteins play a major role in numerous biological processes by transiently associating with cellular membranes, often with extreme membrane specificity. Because of the short-lived nature of these interactions, molecular dynamics (MD) simulations have emerged as an appealing tool to characterize at the structural level the molecular details of the protein-membrane interface. Transferable
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Controllable membrane remodeling by a modified fragment of the apoptotic protein Bax Faraday Discuss. (IF 3.797) Pub Date : 2020-09-01 Katherine G. Schaefer; Brayan Grau; Nicolas Moore; Ismael Mingarro; Gavin King; Francisco Barrera
Intrinsic apoptosis is orchestrated by a group of proteins that mediate the coordinated disruption of mitochondrial membranes. Bax is a multi-domain protein that, upon activation, disrupts the integrity of the mitochondrial outer membrane by forming pores. We strategically introduced glutamic acids into a short sequence of the Bax protein that constitutively creates membrane pores. The resulting BaxE5
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Is reducing new particle formation a plausible solution to mitigate particulate air pollution in Beijing and other Chinese megacities? Faraday Discuss. (IF 3.797) Pub Date : 2020-8-26 Markku Kulmala; Lubna Dada; Kaspar R. Daellenbach; Chao Yan; Dominik Stolzenburg; Jenni Kontkanen; Ekaterina Ezhova; Simo Hakala; Saana Tuovinen; Tom V. Kokkonen; Mona Kurppa; Runlong Cai; Ying Zhou; Rujing Yin; Rima Baalbaki; Tommy Chan; Biwu Chu; Chenjuan Deng; Yueyun Fu; Maofa Ge; Hong He; Liine Heikkinen; Heikki Junninen; Yiliang Liu; Yiqun Lu; Wei Nie; Anton Rusanen; Ville Vakkari; Yonghong Wang;
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Using a coupled LES aerosol–radiation model to investigate the importance of aerosol–boundary layer feedback in a Beijing haze episode Faraday Discuss. (IF 3.797) Pub Date : 2020-8-20 Jessica Slater; Juha Tonttila; Gordon McFiggans; Hugh Coe; Sami Romakkaniemi; Yele Sun; Weiqi Xu; Pingqing Fu; Zifa Wang
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Inclusion of viologen cations leads to switchable metal–organic frameworks Faraday Discuss. (IF 3.797) Pub Date : 2020-08-19 Laura K. Cadman; Mary F. Mahon; Andrew D. Burrows
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Lipid specificity of the immune effector perforin Faraday Discuss. (IF 3.797) Pub Date : 2020-08-13 Adrian W Hodel; Jesse Rudd-Schmidt; Joseph A Trapani; Ilia Voskoboinik; Bart Hoogenboom
Perforin is a pore forming protein used by cytotoxic T lymphocytes to remove cancerous or virus-infected cells during immune response. During the response, the lymphocyte membrane becomes refractory to perforin function by accumulating densely ordered lipid rafts and externalizing negatively charged lipid species. The dense membrane packing lowers the capacity of perforin to bind, and negatively charged
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Long-term trends in the contribution of PM2.5 sources to organic carbon (OC) in the Los Angeles basin and the effect of PM emission regulations Faraday Discuss. (IF 3.797) Pub Date : 2020-08-14 Abdulmalik Altuwayjiri; Milad Pirhadi; Sina Taghvaee; Constantinos Sioutas
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Molecular characterization of size-segregated organic aerosols in the urban boundary layer in wintertime Beijing by FT-ICR MS Faraday Discuss. (IF 3.797) Pub Date : 2020-08-13 Qiaorong Xie; Sihui Su; Shuang Chen; Qiang Zhang; Siyao Yue; Wanyu Zhao; Huiyun Du; Hong Ren; Lianfang Wei; Dong Cao; Yisheng Xu; Yele Sun; Zifa Wang; Pingqing Fu
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