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RESEARCH PAPER · Nature · 2022

Chemical crystallography by serial femtosecond X-ray diffraction

Elyse A. Schriber⧓, Daniel W. Paley⧓, Robert Bolotovsky, Daniel J. Rosenberg, Raymond G. Sierra, Andrew Aquila, Derek A. Mendez, Frédéric Poitevin, Johannes Blaschke, Asmit Bhowmick, Ryan P. Kelly, Mark S. Hunter, Brandon Hayes, Derek Popple, Matthew Yeung, Carina Pareja‐Rivera, Stella Lisova, Kensuke Tono, Michihiro Sugahara, Shigeki Owada, Tevye Kuykendall, Kaiyuan Yao, Peter James Schuck, Diego Solís-Ibarra, Nicholas K. Sauter, Aaron S. Brewster, J. Nathan Hohman

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Chemical crystallography by serial femtosecond X-ray diffractionOriginalSDPD-SX: combining a single crystal X-ray diffraction setup with advanced powder data structure determination for use in early stage drug discovery12Layered Organic Metal Chalcogenides (OMCs): From Bulk to Two‐Dimensional Materials69Layered Organic Metal Chalcogenides (OMCs): From Bulk to Two‐Dimensional Materials9Crystallographic Chemistry with Electron and Synchrotron Beam Sources0Acoustic Focusing of Protein Crystals for In-Line Monitoring and Up-Concentration during Serial Crystallography4Ultrastable Anti‐Acid “Shield” in Layered Silver Coordination Polymers1Ultrastable Anti‐Acid “Shield” in Layered Silver Coordination Polymers17First principles crystal structure prediction3Synthesis and Characterization of Heat-Tempered Cu2Zn0.6Ca0.4SnS4 Alloy Thin Film0Synthesis of environmental-friendly ion-imprinted magnetic nanocomposite bentonite for selective recovery of aqueous Sc(III)30Wall-free droplet microfluidics for probing biological processes by high-brilliance X-ray scattering techniques4Light Emission in 2D Silver Phenylchalcogenolates34Towards pump–probe single-crystal XFEL refinements for small-unit-cell systems19High entropy materials—emerging nanomaterials for electrocatalysis36Long-chain tin( iv ) alkanethiolates (Sn(SC n H 2 n +1 ) 4 , n ≥ 12) with the coexistence of trans and gauche S–C bonds: a class of lamellar van der Waals molecular crystals6Selective synthesis of two-dimensional semiconductive coordination polymers with silver–sulfur network6Tuning the 1D–2D dimensionality upon ligand exchange in silver thiolate coordination polymers with photoemission switching171D Hybrid Semiconductor Silver 2,6-Difluorophenylselenolate37Microwave-assisted synthesis of metal-organic chalcogenolate assemblies as electrocatalysts for syngas production35Structural resolution of a small organic molecule by serial X-ray free-electron laser and electron crystallography50Investigating ultrafast structural dynamics using high repetition rate x-ray FEL radiation at European XFEL12Trendbericht Physikalische Chemie 2023 (3/3): Ultraschnelle Strukturdynamik0How a Lightsource Uses a Supercomputer for Live Interactive Analysis of Large Data Sets6XFEL Microcrystallography of Self-Assembling Silver n -Alkanethiolates31Radiation damage to biological macromolecules∗47Advantages of Using Hard X-ray Photons for Ultrafast Diffraction Measurements2Applications and limitations of electron 3D crystallography8Comprehensive application of XFEL micro crystallography for novel organic compounds1Experimental capabilities for liquid jet samples at sub-MHz rates at the FXE Instrument at European XFEL11Fixed-Target Pink-Beam Serial Synchrotron Crystallography at Pohang Light Source II8Accelerating x‐ray tracing for exascale systems using Kokkos3Temperature dependence characteristics and noise characteristics of InGaAs/InAlAs X-ray APDs1Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography1Engineering Supramolecular Hybrid Architectures with Directional Organofluorine Bonds9Elucidating metal–organic framework structures using synchrotron serial crystallography15Time-resolved serial femtosecond crystallography for investigating structural dynamics of chemical systems10Real‐time XFEL data analysis at SLAC and NERSC: A trial run of nascent exascale experimental data analysis9Coherent exciton-lattice dynamics in a 2D metal organochalcogenolate semiconductor20Comprehensive Application of XFEL Microcrystallography for Challenging Targets in Various Organic Compounds14Kilohertz droplet-on-demand serial femtosecond crystallography at the European XFEL station FXE5Prediction of protein-ATP binding residues using multi-view feature learning via contextual-based co-attention network18Dynamic three-dimensional structures of a metal–organic framework captured with femtosecond serial crystallography41Inorganic–Organic Hybrid Layered Semiconductor AgSePh: Quasi-Solution Synthesis, Optical Properties, and Thermolysis Behavior10MOCHAs: An Emerging Class of Materials for Photocatalytic H2 Production20TORO Indexer : a PyTorch -based indexing algorithm for kilohertz serial crystallography10MolDStruct : Modeling the dynamics and structure of matter exposed to ultrafast x-ray lasers with hybrid collisional-radiative/molecular dynamics10Crystal structure via fluctuation scattering0SADIC v2: A modern implementation of the Simple Atom Depth Index Calculator13D Nanocrystallography and the Imperfect Molecular Lattice5Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography10XFEL Beamline Optical Instrumentation for Ultrafast Science6Giant Optical Anisotropy in 2D Metal–Organic Chalcogenates26Long-Chain Molecular Crystals Antimony(III) Alkanethiolates Sb(SCnH2n+1)3 (n ≥ 12): Synthesis, Crystal and Electronic Structures, and Supramolecular Self-Assembly via Secondary Interactions9Advanced Organic–Inorganic Hybrid Materials for Optoelectronic Applications222Anion Effect on the CuII–Neocuproine Mediator and Its Electrocatalysts for Dye-Sensitized Solar Cells: Polymeric Chalcogenides of PEDOT–PEDTT and [Ag2(SePh)2]n2Optimization of autothermal reforming of ultrasonic methanol sprays over Cu/ZnO catalyst for hydrogen production via a statistical approach5Synthesis and Structural Anisotropy of Single-Crystalline 2D AgEPh (E = S, Se, Te)22Bridging Materials and Analytics: A Comprehensive Review of Characterization Approaches in Metal-Based Solid-State Hydrogen Storage16Nucleophilic Displacement Reactions of Silver-Based Metal–Organic Chalcogenolates11Small-rotative fixed-target serial synchrotron crystallography (SR-FT-SSX) for molecular crystals5Ligand‐Mediated Quantum Yield Enhancement in 1‐D Silver Organothiolate Metal–Organic Chalcogenolates12Mixed-Chalcogen 2D Silver Phenylchalcogenides (AgE1–xExPh; E = S, Se, Te)15Birefringent Color Filter by Layered Metal‐Organic Chalcogenides: In‐Plane Anisotropy and Odd/Even Effect10Area-scalable film preparation and blue excitonic photoluminescence of organic–inorganic hybrid 2D semiconductor AgSePh (Ph = C 6 H 5 )2Convergent-beam attosecond x-ray crystallography7High entropy alloys: a comprehensive review of synthesis, properties, and characterization for electrochemical energy conversion and storage applications25Low-dimensional AgTePh disordered aggregation versus directed coalescence for shortwave-IR to visible semiconductors0Micro- and milli-fluidic sample environments for in situ X-ray analysis in the chemical and materials sciences14Segmented milli-fluidic crystallisation of paracetamol with in situ single-crystal X-ray diffraction1Unraveling the myths and mysteries of photon avalanching nanoparticles16Unveiling gas production in rechargeable batteries via in situ differential electrochemical mass spectrometry42Identifying Protein-Nucleotide Binding Residues via Grouped Multi-task Learning and Pre-trained Protein Language Models4Ultrastrong light–matter coupling in two-dimensional metal–organic chalcogenolates33Non-linear enhancement of ultrafast X-ray diffraction through transient resonances10Impact of Diffraction Data Volume on Data Quality in Serial Crystallography5High throughput protein serial crystallography using a grease matrix and a large-area support film1Effects of Beam Center Position Shifts on Data Processing in Serial Crystallography3Hot‐Injection Synthesis of Metal Organochalcogenide Nanocrystals with Tunable Compositions and Competitive Hole Mobility9XFEL and Electron Crystallography of Organic Compounds0Identification of Protein-Nucleotide Binding Residues With Deep Multi-Task and Multi-Scale Learning1Exploring the electrical and biological aspects of newly synthesized samarium-based macrocyclic complexes with Isatin ligand and it′s derivatives6ATP-Pred: Prediction of Protein-ATP Binding Residues via Fusion of Residue-Level Embeddings and Kolmogorov–Arnold Network6Making Photoresponsive Metal–Organic Frameworks an Effective Class of Heterogeneous Photocatalyst29Basics of X-ray and Neutron Diffraction1Docking stations in porous crystals unlock elusive molecular structures0In situ monitoring of ligand-to-metal energy transfer in combination with synchrotron-based X-ray diffraction methods to elucidate the synthesis mechanism and structural evolution of lanthanide complexes1Numerical study of cooling design for an X-ray free-electron laser grating0cctbx.xfel : a suite for processing serial crystallographic data3Design and application of two-dimensional organic metal chalcogenides0A Silver-Chalcogenide Nanomaterial Enveloped with a Carborane-Thiolate Shell for the Electroreduction of CO2 to CO1Thiolate coordination polymers featuring (–M–S–) networks: Synthetic strategies and emerging properties4The Impact of X‐ray Damage in Chemical Crystalline Materials and New Opportunities for Small Molecule Serial Crystallography4Brightening self-trapped exciton emission in 2D metal-organic chalcogenolates via argentophilicity-mediated anisotropic compression6Direct Observation of the Exciton-Polaron in Single CsPbBr 3 Quantum Dots12Supramolecular Support of Cuprophilic Network Bonding in 2-D Copper n -Alkanethiolates2Systematic Bandgap Engineering of a 2D Organic–Inorganic Chalcogenide Semiconductor via Ligand Modification8Structure–property relationships in noncentrosymmetric solid‐state materials7Synthesis and Characterization of Innovative Tetraazamacrocyclic Complexes of La(III) and their Antibacterial, Antifungal, Antioxidant and Antidiabetic Activity1Research on Impurity Removal Processes in the Production of Sodium Carbonate from Natural Soda Ash0Chelation-Driven Dissolution and Single-Crystal Growth of Hybrid Metal Organochalcogenide Semiconductors by Polydentate Amines5Organic–Inorganic Hybrid Solid Lubricants Based on 2D Silver Thiolate Coordination Polymers Featuring Precise Interlayers31D Silver Organochalcogenide Semiconductors: Color Tunable Luminescence, Polarized Emission, and Long-Range Exciton Diffusion2Design, Spectroscopic Elucidation, Bio-Photonic (Optical) Evaluation of Novel Cd-Based Macrocyclic Complexes1Serial Chemical Crystallography for Autonomous Quantitative Phase Analysis in an Electron Microscope0Excitonic Anisotropy in Single‐Crystalline 2D Silver Phenylchalcogenides0Kinetics Control of Mithrene Formation in a High-Pressure Inert Environment: A Robust Solvent-Free Route to Superior-Quality Films2Enhanced X-ray structural analysis using total variation denoising of X-ray diffraction images0Physicochemical Characterization of Solid Catalysts: Morphological, Structural, Textural, Reducibility, and Acid‐Base Insights11Structure Determination of Synthesized Nitrosamine Drug Substance-Related Impurities (NDSRIs) Using 3D ED/MicroED1Synthesis of Metal-Organic Hybrid Thin Films for Hydrogen Storage and Catalytic Applications: Inert, High-Pressure Environment0Capturing irreversible photoswitching in trans -cinnamic acid by small molecule synchrotron serial crystallography0Low-dimensional carbon materials to diamond-like phase transitions under extreme conditions: mechanisms, thermodynamic properties and applications2Zn 3− x H 2 x (OH) 2 (MoO 4 ) 2 ·H 2 O: a crystallographically accurate Φ y -type structure of “Zn 5 Mo 2 O 11 ·5H 2 O”0Serial femtosecond crystallography data processing at the global science data hub center at KISTI6Ambient Tunneling Microscopy of Surface Annealing and Ligand Exchange Reactions on Metal–Organic Chalcogenolates0Meltable Semiconductive Lead–Thiolate Coordination Polymers with Long Alkyl Chains1Ultrashort electron pulse generation with single-femtosecond-level jitter3Stabilizing Structural Transitional States between 1- and 2-Dimensional Topologies via Hydrogen Bond-Mediated Crystal Engineering1CrystalX: High-Accuracy Crystal Structure Analysis Using Deep Learning1Aerosol delivery–based serial femtosecond crystallography0Modulation of the 1D/2D Dimensionality by Ligand Exchange in a Series of Cu- and Ag-Naphthalenethiolate Coordination Polymers: Effect on Conductivity and Photoemission1In-situ surface reconstruction of silver-based MOCHAs via chalcogen depletion for durable CO₂-to-CO electrocatalysis0Structural Insights into AgBi(SC 12 H 25 ) 4 Mixed-Metal n -Alkanethiolate: Heterometallic Thiolate Bridging and Metallophilic Interaction-Directed Self-Assembly0A simple and practical approach for protein serial crystallography using grease matrix and large-area support film0Reshaping the Scissors: From Directed Evolution to AI-Driven Design for Enhanced Cas Performance0

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  42. Dynamic three-dimensional structures of a metal–organic framework captured with femtosecond serial crystallography

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  45. TORO Indexer : a PyTorch -based indexing algorithm for kilohertz serial crystallography

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  46. MolDStruct : Modeling the dynamics and structure of matter exposed to ultrafast x-ray lasers with hybrid collisional-radiative/molecular dynamics

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  48. SADIC v2: A modern implementation of the Simple Atom Depth Index Calculator

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  49. 3D Nanocrystallography and the Imperfect Molecular Lattice

    Annual Review of Physical Chemistry · 2024-06-28

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  50. Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography

    Nature Communications · 2024-06-29

    Basudev Maity, Mitsuo Shoji, Fangjia Luo, Takanori Nakane, Satoshi Abe, Shigeki Owada, Jungmin Kang, Kensuke Tono, Rie Tanaka, Thuc Toan Pham, Mariko Kojima, Yuki Hishikawa, Junko Tanaka, Jiaxin Tian, Misaki Nagama, Taiga Suzuki, Hiroki Noya, Yuto Nakasuji, Asuka Asanuma, Xinchen Yao, So Iwata, Yasuteru Shigeta, Eriko Nango, Takafumi Ueno

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