Chemistry

  • Article
    | Open Access

    Porous coordination frameworks that undergo reversible structural transformations are promising for sensing, switching and separations. Here, the authors report an electroactive framework that exhibits a reversible single crystal-to-single crystal double [2+2] photocyclisation, leading to property changes.

    • Dylan A. Sherman
    • , Ryuichi Murase
    • , Samuel G. Duyker
    • , Qinyi Gu
    • , William Lewis
    • , Teng Lu
    • , Yun Liu
    •  & Deanna M. D’Alessandro
  • Article
    | Open Access

    Resolving concerted nuclear and electronic motion in real-time is a primary goal in chemistry. The authors monitor nuclear and valence electronic dynamics in the excited state single-bond isomerisation of a chromophore of photoactive yellow protein, using time-resolved photoelectron imaging and electronic structure calculations.

    • Cate S. Anstöter
    • , Basile F. E. Curchod
    •  & Jan R. R. Verlet
  • Article
    | Open Access

    Sequestration of reactants in lipid vesicles is a strategy prevalent in biological systems to raise the rate and specificity of chemical reactions. Here, the authors show that micelle-assisted reactions facilitate native chemical ligation between a peptide-thioester and a Cys-peptide modified by a lipid-like moiety.

    • Shuaijiang Jin
    • , Roberto J. Brea
    • , Andrew K. Rudd
    • , Stuart P. Moon
    • , Matthew R. Pratt
    •  & Neal K. Devaraj
  • Article
    | Open Access

    Switching of nonlinear optical signals is attractive for photoelectronics and photonics, but development is hindered by a lack of control over the switch temperature. Here the authors report a coordination polymer system that serves as an alloy-like nonlinear optical switch with a tunable switch temperature.

    • Shi-Yong Zhang
    • , Xia Shu
    • , Ying Zeng
    • , Qing-Yan Liu
    • , Zi-Yi Du
    • , Chun-Ting He
    • , Wei-Xiong Zhang
    •  & Xiao-Ming Chen
  • Article
    | Open Access

    Methods for direct incorporation of tri- and di-fluoroethanol units in molecules are relatively limited. Here, the authors report two organosilicon reagents which are applied to allylation, alkylation and alkenylation reactions as tri- and di-fluoroethanol transfer reagents.

    • Xiang Chen
    • , Xingxing Gong
    • , Zhengyu Li
    • , Gang Zhou
    • , Zhihong Zhu
    • , Weilu Zhang
    • , Shanshan Liu
    •  & Xiao Shen
  • Article
    | Open Access

    The ability to discover and optimise the synthesis of inorganic nanomaterials has significant impact on various fields, from sensing to medicine. Here, the authors use a genetic algorithm to drive a robotic platform toward a pre-defined, spectroscopic goal in order to discover and optimise the conditions for several nanoparticle shapes.

    • Daniel Salley
    • , Graham Keenan
    • , Jonathan Grizou
    • , Abhishek Sharma
    • , Sergio Martín
    •  & Leroy Cronin
  • Article
    | Open Access

    Conformational selection is one of the two dominant binding mechanisms in biology, but has rarely been studied in synthetic systems. Here, the authors report a supramolecular system that strictly follows the binding mechanism of conformational selection.

    • Liu-Pan Yang
    • , Li Zhang
    • , Mao Quan
    • , Jas S. Ward
    • , Yan-Long Ma
    • , Hang Zhou
    • , Kari Rissanen
    •  & Wei Jiang
  • Article
    | Open Access

    Borospherenes are the boron-based analogs of fullerene cages. Here, the authors report a class of Ln3B18 metallo-borospherenes with unusual spherical trihedron geometry, in which the lanthanide atoms surprisingly form a part of the cage surface.

    • Teng-Teng Chen
    • , Wan-Lu Li
    • , Wei-Jia Chen
    • , Xiao-Hu Yu
    • , Xin-Ran Dong
    • , Jun Li
    •  & Lai-Sheng Wang
  • Article
    | Open Access

    Benzylic oxygenation of methylarenes is a direct but challenging method for aldehyde synthesis from simple starting materials. Here, the authors show an electrochemical, site-selective method for the oxidation of methyl benzoheterocycles to aromatic acetals without using chemical oxidants or transition metal catalysts.

    • Peng Xiong
    • , Huai-Bo Zhao
    • , Xue-Ting Fan
    • , Liang-Hua Jie
    • , Hao Long
    • , Pin Xu
    • , Zhan-Jiang Liu
    • , Zheng-Jian Wu
    • , Jun Cheng
    •  & Hai-Chao Xu
  • Article
    | Open Access

    Catenated cages are challenging synthetic targets in chemistry. Here, the authors employ a multi-component coordination strategy using a Pt(II) heteroligation to construct a cyclic bis[2]catenane metallacage, which could be reversibly transformed between the catenated structure and the bis-metallacage.

    • Yiliang Wang
    • , Yicheng Zhang
    • , Zhixuan Zhou
    • , Ryan T. Vanderlinden
    • , Bin Li
    • , Bo Song
    • , Xiaopeng Li
    • , Lei Cui
    • , Jian Li
    • , Xueshun Jia
    • , Jianhui Fang
    • , Chunju Li
    •  & Peter J. Stang
  • Perspective
    | Open Access

    As the field of metal-organic frameworks is maturing, understanding the dynamics of open frameworks is progressing and rational approaches are under development. Here, the authors outline challenges and potential routes to engineering the spatio-temporal evolution of dynamic metal-organic frameworks.

    • Jack D. Evans
    • , Volodymyr Bon
    • , Irena Senkovska
    • , Hui-Chun Lee
    •  & Stefan Kaskel
  • Article
    | Open Access

    Long-term service stability of thermoelectric devices is one of the major obstacles for their application. Here, the authors combine interfacial reaction energy and Sb migration activation energy barrier as a criterion to determine the interfacial reliability for skutterudite thermoelectric devices.

    • Jing Chu
    • , Jian Huang
    • , Ruiheng Liu
    • , Jincheng Liao
    • , Xugui Xia
    • , Qihao Zhang
    • , Chao Wang
    • , Ming Gu
    • , Shengqiang Bai
    • , Xun Shi
    •  & Lidong Chen
  • Article
    | Open Access

    It is desired to design cathode interfacial layers to simultaneously improve the efficiency and stability of organic solar cells and tune the cathode properties. Here, Yao et al. develop such interfacial layers for the best donor-acceptor system and achieve a high certified efficiency close to 17%.

    • Jia Yao
    • , Beibei Qiu
    • , Zhi-Guo Zhang
    • , Lingwei Xue
    • , Rui Wang
    • , Chunfeng Zhang
    • , Shanshan Chen
    • , Qiuju Zhou
    • , Chenkai Sun
    • , Changduk Yang
    • , Min Xiao
    • , Lei Meng
    •  & Yongfang Li
  • Article
    | Open Access

    Producing H2 from water using electricity and earth-abundant elements is necessary for worldwide renewable fuel production, yet most electrocatalysts have sluggish activities or poor stabilities. Here, authors show vanadium oxide modified copper-doped nickel to enable active and durable H2 evolution.

    • Yibing Li
    • , Xin Tan
    • , Rosalie K. Hocking
    • , Xin Bo
    • , Hangjuan Ren
    • , Bernt Johannessen
    • , Sean C. Smith
    •  & Chuan Zhao
  • Article
    | Open Access

    Electrochemiluminescence (ECL) is a leading technique in biosensing. Here the authors identify an ECL generation mechanism near the electrode surface, which they exploit in combination with the use of branched amine coreactants to improve the ECL signal beyond the state-of-the-art immunoassays.

    • Alessandra Zanut
    • , Andrea Fiorani
    • , Sofia Canola
    • , Toshiro Saito
    • , Nicole Ziebart
    • , Stefania Rapino
    • , Sara Rebeccani
    • , Antonio Barbon
    • , Takashi Irie
    • , Hans-Peter Josel
    • , Fabrizia Negri
    • , Massimo Marcaccio
    • , Michaela Windfuhr
    • , Kyoko Imai
    • , Giovanni Valenti
    •  & Francesco Paolucci
  • Article
    | Open Access

    Dioxolenium ion intermediates formed from remote positions are hypothesized to direct stereoselective glycosylations. Herein we combine infrared ion spectroscopy, DFT calculations and synthetic work to characterize and study these dioxolenium ions and their role in stereoselective glycosylation reactions.

    • Thomas Hansen
    • , Hidde Elferink
    • , Jacob M. A. van Hengst
    • , Kas J. Houthuijs
    • , Wouter A. Remmerswaal
    • , Alexandra Kromm
    • , Giel Berden
    • , Stefan van der Vorm
    • , Anouk M. Rijs
    • , Hermen S. Overkleeft
    • , Dmitri V. Filippov
    • , Floris P. J. T. Rutjes
    • , Gijsbert A. van der Marel
    • , Jonathan Martens
    • , Jos Oomens
    • , Jeroen D. C. Codée
    •  & Thomas J. Boltje
  • Article
    | Open Access

    Tin based perovskite solar cells could be promising replacements for lead based counterparts due to their lower toxicity, but their efficiencies are much lower. Here, Liu et al. report stable tin based perovskite solar cells with efficiency over 10% by designing amorphous-polycrystalline nanostructures.

    • Xiao Liu
    • , Yanbo Wang
    • , Tianhao Wu
    • , Xin He
    • , Xiangyue Meng
    • , Julien Barbaud
    • , Han Chen
    • , Hiroshi Segawa
    • , Xudong Yang
    •  & Liyuan Han
  • Article
    | Open Access

    The assembly of active and self-propelled particles is an emerging strategy to create dynamic materials otherwise impossible. Here, the authors show the assembly of active colloidal molecules with a wide spectrum of new structures and dynamics, conferred to them by highly selective and directional interactions.

    • Zuochen Wang
    • , Zhisheng Wang
    • , Jiahui Li
    • , Changhao Tian
    •  & Yufeng Wang
  • Article
    | Open Access

    Despite the non-flammable nature of water-based electrolytes, aqueous lithium-ion batteries still carry an explosion risk due to the sealing structure. Here the authors report a safe aqueous battery with an open configuration, utilizing highly concentrated electrolytes and Al2O3 coated anodes.

    • Long Chen
    • , Longsheng Cao
    • , Xiao Ji
    • , Singyuk Hou
    • , Qin Li
    • , Ji Chen
    • , Chongyin Yang
    • , Nico Eidson
    •  & Chunsheng Wang
  • Article
    | Open Access

    Enzymes from organisms inhabiting cold environments (psychrophiles) have adapted to catalyzing chemical reactions at near freezing temperatures. Here – using molecular dynamics simulations – the authors analyze cold adaptation of psychrophilic α-amylase and provide the structural basis for its low anomalous temperature optimum: the increased mobility of a surface loop involved in substrate interaction.

    • Jaka Sočan
    • , Miha Purg
    •  & Johan Åqvist
  • Article
    | Open Access

    Though organic emitters with room temperature phosphorescence (RTP) are attractive for various applications, realizing highly efficient and long lifetime emission remains a challenge. Here, the authors report the role of push-pull electronic effects on emission for organic RTP emitters.

    • Hai-Tao Feng
    • , Jiajie Zeng
    • , Ping-An Yin
    • , Xue-Dong Wang
    • , Qian Peng
    • , Zujin Zhao
    • , Jacky W. Y. Lam
    •  & Ben Zhong Tang
  • Article
    | Open Access

    Forming charge transfer excitons (CTEs) exclusively within perovskite structures remains as an unexplored issue. Here, the authors report the establishment of CTEs for demonstrating broad light emission within quasi-2D perovskite heterostructures, presenting “intermolecular-type” excited states.

    • Jia Zhang
    • , Xixiang Zhu
    • , Miaosheng Wang
    •  & Bin Hu
  • Article
    | Open Access

    Plasmonic-enhanced nanosensors are limited in practical applications, as it remains challenging to detect molecules at low concentrations. Here, the authors introduce a buoyant particulate strategy in order to enrich analytes in the plasmonic hot spots.

    • Dongjie Zhang
    • , Leqin Peng
    • , Xinglong Shang
    • , Wenxiu Zheng
    • , Hongjun You
    • , Teng Xu
    • , Bo Ma
    • , Bin Ren
    •  & Jixiang Fang
  • Article
    | Open Access

    Autonomous control of liquid motion is vital to the development of new actuators and pumps in fluid systems but autonomous control of fluid motion is inaccessible in current systems. Here, the authors identify unique features of a photochromic molecular switch that enables its use for self-regulating light activated control of fluid flow.

    • Serena Seshadri
    • , Luke F. Gockowski
    • , Jaejun Lee
    • , Miranda Sroda
    • , Matthew E. Helgeson
    • , Javier Read de Alaniz
    •  & Megan T. Valentine
  • Article
    | Open Access

    The number of usable light-responsive enzymes is limited, despite the potential biotechnological applications. Here, the authors report a flavoprotein monooxygenase which is controllable by blue light illumination, and propose a mechanism involving protein-mediated radical photoreduction of FAD via a semiquinone intermediate.

    • Simon Ernst
    • , Stefano Rovida
    • , Andrea Mattevi
    • , Susanne Fetzner
    •  & Steffen L. Drees
  • Article
    | Open Access

    The synthesis of vinylboronates and alkylboronates often suffers from step-tedious and poorly stereoselective procedures. Here, the authors report a bench-stable redox-active reagent for the radical difunctionalization of alkenes and alkynes affording fluorine-containing vinylboronates and alkylboronates.

    • Weigang Zhang
    • , Zhenlei Zou
    • , Wenxuan Zhao
    • , Shuo Lu
    • , Zhengguang Wu
    • , Mengjun Huang
    • , Xiaochen Wang
    • , Yi Wang
    • , Yong Liang
    • , Yi Zhu
    • , Youxuan Zheng
    •  & Yi Pan
  • Article
    | Open Access

    Kinetic resolution allows to obtain enantioenriched compounds from racemic mixtures. Here, the authors report a synergistic magnesium catalyst promoting kinetic resolution of an intramolecular vinylogous Michael reaction to access [6.6.5]-tricyclic chiral skeletons.

    • Dan Li
    • , Yuling Yang
    • , Minmin Zhang
    • , Linqing Wang
    • , Yingfan Xu
    • , Dongxu Yang
    •  & Rui Wang
  • Article
    | Open Access

    Selective C-H trifluoromethoxylation of pyridines remains a formidable synthetic challenge. Here, the authors report a silver-mediated late-stage C-H trifluoromethoxylation of arenes and heteroarenes as limiting reagents with trifluoromethoxide anion.

    • Zhijie Deng
    • , Mingxin Zhao
    • , Feng Wang
    •  & Pingping Tang
  • Article
    | Open Access

    Control of cysteine reactivity is of paramount importance for the synthesis of proteins using native chemical ligation. Here, the authors report a readily cleavable N-selenoethyl group attached to cysteine and apply it to the modular assembly of linear and cyclic polypeptides.

    • Vincent Diemer
    • , Nathalie Ollivier
    • , Bérénice Leclercq
    • , Hervé Drobecq
    • , Jérôme Vicogne
    • , Vangelis Agouridas
    •  & Oleg Melnyk
  • Article
    | Open Access

    The surrounding environment’s influence on the Kondo states formed around an adsorbed transition metal atom are challenging potential applications. Here, the authors demonstrate, via STM and DFT+HEOM calculations, that a metal phthalocyanine molecule on an Au(111) surface enables a fine tuning of the Kondo characteristics.

    • Xiangyang Li
    • , Liang Zhu
    • , Bin Li
    • , Jingcheng Li
    • , Pengfei Gao
    • , Longqing Yang
    • , Aidi Zhao
    • , Yi Luo
    • , Jianguo Hou
    • , Xiao Zheng
    • , Bing Wang
    •  & Jinlong Yang
  • Article
    | Open Access

    Tandem Heck/carbonylation reaction gives access to ubiquitous carbonyl molecules, however the asymmetric version is rarely studied. Here, the authors synthesize chiral bicyclo[3.2.1]octanes with a palladium-catalyzed asymmetric tandem Heck/carbonylation desymmetrization of cyclopentenes with alcohols, phenols and amines.

    • Zhenbo Yuan
    • , Yuye Zeng
    • , Ziwen Feng
    • , Zhe Guan
    • , Aijun Lin
    •  & Hequan Yao
  • Article
    | Open Access

    The controllable synthesis of organometallic polymers that can be used in ultrahigh information storage and anti-counterfeiting security has been an unsolved challenge. Here, the authors show sequence-controlled electrosynthesis of organometallic polymers with exquisite insertion of multiple and distinct monomers.

    • Jian Zhang
    • , Jinxin Wang
    • , Chang Wei
    • , Yanfang Wang
    • , Guanyu Xie
    • , Yongfang Li
    •  & Mao Li
  • Article
    | Open Access

    Solar-driven CO2 reduction by abundant water to alcohols is hindered by the sluggish water oxidation reaction. Here, the authors demonstrate that the microwave-synthesized carbon-dots possess unique hole-accepting nature, allowing stoichiometric oxygen and methanol production from water and CO2 with nearly 100% selectivity to methanol.

    • Yiou Wang
    • , Xu Liu
    • , Xiaoyu Han
    • , Robert Godin
    • , Jialu Chen
    • , Wuzong Zhou
    • , Chaoran Jiang
    • , Jamie F. Thompson
    • , K. Bayazit Mustafa
    • , Stephen A. Shevlin
    • , James R. Durrant
    • , Zhengxiao Guo
    •  & Junwang Tang
  • Article
    | Open Access

    Interaction of strong laser fields with matter provides powerful tools to image transient dynamics with high spatiotemporal resolution. The authors investigate strong-field ionisation of laser-aligned molecules showing the effect of molecular alignment on the photoelectron dynamics and the resulting influence of the molecular frame in imaging experiments.

    • Andrea Trabattoni
    • , Joss Wiese
    • , Umberto De Giovannini
    • , Jean-François Olivieri
    • , Terry Mullins
    • , Jolijn Onvlee
    • , Sang-Kil Son
    • , Biagio Frusteri
    • , Angel Rubio
    • , Sebastian Trippel
    •  & Jochen Küpper
  • Article
    | Open Access

    Underpotential deposition (UPD) is important to modify the surface properties of nanocrystals. Here, the authors show the application of in situ electrochemical dark field spectroscopy in identifying the UPD processes of silver on different facets of gold nanocrystals at the single nanoparticle level.

    • Shu Hu
    • , Jun Yi
    • , Yue-Jiao Zhang
    • , Kai-Qiang Lin
    • , Bi-Ju Liu
    • , Liang Chen
    • , Chao Zhan
    • , Zhi-Chao Lei
    • , Juan-Juan Sun
    • , Cheng Zong
    • , Jian-Feng Li
    •  & Bin Ren
  • Article
    | Open Access

    Arene dearomatization reactions allow chemists to rapidly build unique chemical architectures from largely available starting materials. Here, the authors show a photocatalytic carboamination/dearomatization cascade process leading to 1,4-cyclohexadiene-fused sultams via N-centered radicals.

    • Rory C. McAtee
    • , Efrey A. Noten
    •  & Corey R. J. Stephenson
  • Article
    | Open Access

    NiFe and CoFe layered double hydroxides are among the most active electrocatalysts for the alkaline oxygen evolution reaction. Here, by combining operando experiments and rigorous DFT calculations, the authors unravel their active phase, the reaction center and the catalytic mechanism.

    • Fabio Dionigi
    • , Zhenhua Zeng
    • , Ilya Sinev
    • , Thomas Merzdorf
    • , Siddharth Deshpande
    • , Miguel Bernal Lopez
    • , Sebastian Kunze
    • , Ioannis Zegkinoglou
    • , Hannes Sarodnik
    • , Dingxin Fan
    • , Arno Bergmann
    • , Jakub Drnec
    • , Jorge Ferreira de Araujo
    • , Manuel Gliech
    • , Detre Teschner
    • , Jing Zhu
    • , Wei-Xue Li
    • , Jeffrey Greeley
    • , Beatriz Roldan Cuenya
    •  & Peter Strasser
  • Article
    | Open Access

    The low curation of existing nanomaterials’s databases is limiting their application in modeling studies. Here the authors report a publicly available nanomaterial database that contains annotated nanostructures of diverse nanomaterials immediately available for modeling research studies.

    • Xiliang Yan
    • , Alexander Sedykh
    • , Wenyi Wang
    • , Bing Yan
    •  & Hao Zhu
  • Article
    | Open Access

    [2 + 2] cycloaddition of alkynes with alkenes would normally require UV light irradiation. Here, the authors report an alkyne–alkene [2 + 2] cycloaddition based on visible light energy transfer photocatalysis, both inter- and intramolecularly, to afford cyclobutenes and 1,3-dienes.

    • Sujin Ha
    • , Yeji Lee
    • , Yoonna Kwak
    • , Akash Mishra
    • , Eunsoo Yu
    • , Bokyeong Ryou
    •  & Cheol-Min Park
  • Article
    | Open Access

    Colloidal crystals assembled from nanoscale building blocks are powerful designer materials with diverse functionalities. Here, the authors describe a colloidal crystal engineering strategy to prepare hierarchical structures from metal–organic framework nanoparticles and DNA which retain permanent porosity and catalytic activity.

    • Shunzhi Wang
    • , Sarah S. Park
    • , Cassandra T. Buru
    • , Haixin Lin
    • , Peng-Cheng Chen
    • , Eric W. Roth
    • , Omar K. Farha
    •  & Chad A. Mirkin
  • Article
    | Open Access

    Using fluorescence lifetime as the readout modality offers more reproducible and quantitative outputs compared to conventional fluorescent barcoding, being independent of sample concentration and measurement methods. Here, the authors design a photo-switchable nanogel exhibiting variable fluorescence lifetime, and demonstrate visual mapping by using fluorescence lifetime imaging microscopy on a sub-cellular scale.

    • Yujie Xie
    • , Maria C. Arno
    • , Jonathan T. Husband
    • , Miquel Torrent-Sucarrat
    •  & Rachel K. O’Reilly
  • Article
    | Open Access

    Enzyme-catalyzed desymmetric glycosylations are often found in nature, however the corresponding chemical methods are lacking. Here, the authors report a highly diastereoselective desymmetric 1,2-cis-glycosylation of meso-diols found in myo-inositol 1,3,5-orthoesters using a boronic acid catalyst.

    • Masamichi Tanaka
    • , Koji Sato
    • , Ryoki Yoshida
    • , Nobuya Nishi
    • , Rikuto Oyamada
    • , Kazuki Inaba
    • , Daisuke Takahashi
    •  & Kazunobu Toshima
  • Article
    | Open Access

    Efficient electroreduction of CO2 to multi-carbon products is challenging. Here, the single atom Cu encapsulated on N-doped porous carbon catalysts are designed for reducing CO2 to acetone at low overpotentials and the active sites are identified as Cu coordination with four pyrrole-N atoms.

    • Kun Zhao
    • , Xiaowa Nie
    • , Haozhi Wang
    • , Shuo Chen
    • , Xie Quan
    • , Hongtao Yu
    • , Wonyong Choi
    • , Guanghui Zhang
    • , Bupmo Kim
    •  & Jingguang G. Chen
  • Article
    | Open Access

    In spite of numerous works, the nature of high activity of Cu/ZnO catalyst in methanol synthesis remains the subject of intensive debate. Here, the authors study the carbon dioxide hydrogenation mechanism using high-pressure operando techniques which allow them to unify different, seemingly contradicting, models.

    • Maxim Zabilskiy
    • , Vitaly L. Sushkevich
    • , Dennis Palagin
    • , Mark A. Newton
    • , Frank Krumeich
    •  & Jeroen A. van Bokhoven
  • Article
    | Open Access

    The utilization of white-colored, wide-bandgap CO2 hydrogenation photocatalysts has been hindered by their limited light-harvesting ability. By making stoichiometric white indium oxide non-stoichiometric and black, it is transformed from a highly inactive to a highly active photothermal catalyst.

    • Lu Wang
    • , Yuchan Dong
    • , Tingjiang Yan
    • , Zhixin Hu
    • , Abdinoor A. Jelle
    • , Débora Motta Meira
    • , Paul N. Duchesne
    • , Joel Yi Yang Loh
    • , Chenyue Qiu
    • , Emily E. Storey
    • , Yangfan Xu
    • , Wei Sun
    • , Mireille Ghoussoub
    • , Nazir P. Kherani
    • , Amr S. Helmy
    •  & Geoffrey A. Ozin
  • Article
    | Open Access

    The formation of chiral molecules generally relies on direct chirality transfer from catalyst to products. Here, the authors report a strategy based on point chirality transfer from the catalyst to a dirhodium carbene intermediate with axial chirality, which is then transferred to products via C(sp2)-H functionalization.

    • Kuiyong Dong
    • , Xing Fan
    • , Chao Pei
    • , Yang Zheng
    • , Sailan Chang
    • , Ju Cai
    • , Lihua Qiu
    • , Zhi-Xiang Yu
    •  & Xinfang Xu
  • Article
    | Open Access

    Despite the importance of neural-network quantum states, representing fermionic matter is yet to be fully achieved. Here the authors map fermionic degrees of freedom to spin ones and use neural-networks to perform electronic structure calculations on model diatomic molecules to achieve chemical accuracy.

    • Kenny Choo
    • , Antonio Mezzacapo
    •  & Giuseppe Carleo
  • Article
    | Open Access

    Bond dissociation enthalpies are key quantities in determining chemical reactivity, their computations with quantum mechanical methods being highly demanding. Here the authors develop a machine learning approach to calculate accurate dissociation enthalpies for organic molecules with sub-second computational cost.

    • Peter C. St. John
    • , Yanfei Guan
    • , Yeonjoon Kim
    • , Seonah Kim
    •  & Robert S. Paton
  • Article
    | Open Access

    Recombinant T-cells receptors can redirect naïve T cells but often have low or uneven expression. Here, the authors model mutations in TCR constant domains to increase T cell receptor expression, assembly, and stability and generate bispecific molecules.

    • Karen Froning
    • , Jack Maguire
    • , Arlene Sereno
    • , Flora Huang
    • , Shawn Chang
    • , Kenneth Weichert
    • , Anton J. Frommelt
    • , Jessica Dong
    • , Xiufeng Wu
    • , Heather Austin
    • , Elaine M. Conner
    • , Jonathan R. Fitchett
    • , Aik Roy Heng
    • , Deepa Balasubramaniam
    • , Mark T. Hilgers
    • , Brian Kuhlman
    •  & Stephen J. Demarest