All Stories

  1. Digital IUPAC Ten Years On
  2. Connecting Infrastructures: The Physical Sciences Data Infrastructure (PSDI) in the UK
  3. Characterisation of engineered defects in extreme ultraviolet mirror substrates using lab-scale extreme ultraviolet reflection ptychography
  4. Ethics by design: Responsible research & innovation for AI in the food sector
  5. Prostate cancer tissue classification by multiphoton imaging, automated image analysis and machine learning
  6. Reflexive governance architectures: Considering the ethical implications of autonomous technology adoption in food supply chains
  7. Digital research environments: a requirements analysis
  8. The units of rate constants in chemical kinetics
  9. Specification of International Chemical Identifier (InChI) QR codes for linking labels on containers of chemical samples to digital resources (IUPAC Recommendations 2021)
  10. Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions
  11. Artificial intelligence and ethics within the food sector: Developing a common language for technology adoption across the supply chain
  12. Stop squandering data: make units of measurement machine-readable
  13. RSC CICAG Open Chemical Science meeting: integrating chemical data from two symposia and a series of workshops
  14. eScience Infrastructures in Physical Chemistry
  15. Artificial Intelligence and Chemistry
  16. Monitoring CO2 Storage Sites Onshore and Offshore using InSAR Data and Strain Sensing Fibre Optics Cables
  17. A review of reinforcement learning in chemistry
  18. Data management matters
  19. Considering the ethical implications of digital collaboration in the Food Sector
  20. A trust framework for digital food systems
  21. Fair enough: A sideways look
  22. Canine mammary cancer tumour behaviour and patient survival time are associated with collagen fibre characteristics
  23. The AI for Scientific Discovery Network+
  24. Semantic Technologies in Drug Discovery
  25. Canine mammary cancer diagnosis from quantitative properties of nonlinear optical images
  26. Talk2Lab: The Smart Lab of the Future
  27. Quantitative and correlative extreme ultraviolet coherent imaging of mouse hippocampal neurons at high resolution
  28. Taking FAIR on the ChIN: The Chemistry Implementation Network
  29. Mapping Water Contamination of Jet Fuel
  30. Correction to: A new topological descriptor for water network structure
  31. A new topological descriptor for water network structure
  32. Monitoring Water Contamination in Jet Fuel Using Silica-Based Bragg Gratings
  33. Too many tags spoil the metadata: investigating the knowledge management of scientific research with semantic web technologies
  34. A new wave of innovation in Semantic web tools for drug discovery
  35. Are Distributed Ledger Technologies the panacea for food traceability?
  36. Surface reconstruction amendment to the intrinsic sampling method
  37. Improved understanding of aqueous solubility modeling through topological data analysis
  38. Unexpected finite size effects in interfacial systems: Why bigger is not always better—Increase in uncertainty of surface tension with bulk phase width
  39. Encouraging and Facilitating Laboratory Scientists to Curate at Source
  40. Documentation and Visualisation of Workflows for Effective Communication, Collaboration and Publication @ Source
  41. Quantitative Evaluation of Hard X-ray Damage to Biological Samples using EUV Ptychography
  42. Connecting Chemistry with Global Challenges through Data Standards
  43. Electronic lab notebooks: can they replace paper?
  44. Efficient high-harmonic generation from a stable and compact ultrafast Yb-fiber laser producing 100 μJ, 350 fs pulses based on bendable photonic crystal fiber
  45. Nonlinear ptychographic coherent diffractive imaging
  46. Lloyd’s mirror interference lithography with EUV radiation from a high-harmonic source
  47. Ptychographic coherent diffractive imaging with orthogonal probe relaxation
  48. Wide-field broadband extreme ultraviolet transmission ptychography using a high-harmonic source
  49. Effects of using structured templates for recalling chemistry experiments
  50. QSAR analysis of substituent effects on tambjamine anion transporters
  51. High Resolution, Wide Field of View, Ptychographic Imaging of a Biological Sample using a High Harmonic Generation Source
  52. Data Science Professional Uncovered: How the EDISON Project will Contribute to a Widely Accepted Profile for Data Scientists
  53. Ultra-broadband ptychography with self-consistent coherence estimation from a high harmonic source
  54. The Evolution of Digital Chemistry at Southampton
  55. Collection, Curation, Citation at Source: Publication@Source 10 Years On
  56. Adding Chemistry Functionality to a Generic Open Source Electronic Lab Notebook (Labtrove)
  57. User-Defined Metadata: Using Cues and Changing Perspectives
  58. Experiences with a researcher-centric ELN
  59. What's in a Name? Quite a Lot, as it Happens!
  60. Creating Context for the Experiment Record. User-Defined Metadata: Investigations into Metadata Usage in the LabTrove ELN
  61. Scientific and technical data sharing: a trading perspective
  62. Usage and applications of Semantic Web techniques and technologies to support chemistry research
  63. High-energy laser-pulse self-compression in short gas-filled fibers
  64. Monolayer detection of ion binding at a crown ether-functionalised supramolecular surface via an integrated optical Bragg grating
  65. Digital IUPAC
  66. Single Exposure Wavefront Curvature Estimation of High Harmonic Radiation by Diffraction from a Regular Array
  67. First steps towards semantic descriptions of electronic laboratory notebook records
  68. ChemInform Abstract: Chemical Information Matters: An E-Research Perspective on Information and Data Sharing in the Chemical Sciences
  69. Ultra-broadband support determination for extreme ultraviolet coherent diffractive imaging from a high harmonic source
  70. LabTrove: A Lightweight, Web Based, Laboratory “Blog” as a Route towards a Marked Up Record of Work in a Bioscience Research Laboratory
  71. Full characterisation of a focussed extreme ultraviolet beam using a non-redundant array of apertures
  72. Bright extreme-ultraviolet high-order-harmonic radiation from optimized pulse compression in short hollow waveguides
  73. Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance
  74. Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences
  75. Anion transport QSAR
  76. Laboratory notebooks in the digital era: the role of ELNs in record keeping for chemistry and other sciences
  77. Data Curation Issues in the Chemical Sciences
  78. Smart Meeting Spaces for Knowledge Transfer
  79. Smart Meetings: Experimenting with Space
  80. Human Aspects of Smart Spaces for Knowledge Transfer
  81. Temporal Coherence Effects on Coherent Diffractive Imaging of a Binary Sample by a High Harmonic Source
  82. Enhancing research publications using Rich Interactive Narratives
  83. MyExperimentalScience, extending the ‘workflow’
  84. Spatiotemporal phase-matching in capillary high-harmonic generation
  85. Web-based services for drug design and discovery
  86. Gas jet structure influence on high harmonic generation
  87. 90nm resolution reconstruction from a polychromatic signal using monochromatic phase retrieval techniques
  88. High-flux capillary based XUV source via the direct engineering of a laser induced ionization profile
  89. High intensity pulse self-compression in short hollow core capillaries
  90. Crown ethers at the aqueous solution–air interface. Part 2. Electrolyte effects, ethylene oxide hydration and temperature behaviour
  91. Crown ethers at the aqueous solution–air interface: 1. Assignments and surface spectroscopy
  92. A Semantic eScience Platform for Chemistry
  93. Modal effects on pump-pulse propagation in an Ar-filled capillary
  94. The value of the Semantic Web in the laboratory
  95. Nonlinear optical mode coupling by ionization in an Ar-filled capillary with high-power short-pulse excitation
  96. Spatially resolved Ar*and Ar+*imaging as a diagnostic for capillary-based high harmonic generation
  97. The smartLab: Experimental and environmental control and monitoring of the chemistry laboratory
  98. Simultaneous Measurement of Structure and XUV Dielectric Constant of Nanoscale Objects Using Diffraction of High Harmonic Radiation
  99. Direct measurement of the complex refractive index in the extreme ultraviolet spectral region using diffraction from a nanosphere array
  100. Combining System Introspection with User-Provided Description to Support Configuration and Understanding of Pervasive systems
  101. Curation of Laboratory Experimental Data as Part of the Overall Data Lifecycle
  102. Molecular variation of capillary-produced soft x-ray high harmonics
  103. Adsorption of rhodamine 6G at the water‐air interface
  104. The water‐like film on water
  105. e-Malaria: the schools Malaria project
  106. Quantities, units and symbols in physical chemistry
  107. Molecular control of the evolution of capillary-generated soft X-ray high harmonics
  108. Molecular Control of the Evolution of Capillary-Generated Soft X-ray High Harmonics
  109. Spatially resolved soft X-ray spectrometry from single-image diffraction
  110. Reflection second harmonic generation on az-cut congruent lithium niobate crystal
  111. Mass transfer enhancement produced by laser induced cavitation
  112. Multiphoton transitions for the harmonic oscillator
  113. A Computer-Aided Drug Discovery System for Chemistry Teaching.
  114. The Semantic Grid and chemistry: Experiences with CombeChem
  115. A Computer-Aided Drug Discovery System for Chemistry Teaching
  116. An E-Science Environment for Service Crystallographyfrom Submission to Dissemination
  117. Bringing Chemical Data onto the Semantic Web
  118. CombeChem: A Case Study in Provenance and Annotation Using the Semantic Web
  119. Soft-x-ray wavelength shift induced by ionization effects in a capillary
  120. Microscale diffraction measurements with a high harmonic soft x-ray source
  121. Prediction of Properties from Simulations:  A Re-examination with Modern Statistical Methods
  122. ECSES – examining crystal structures using `e-science': a demonstrator employing web and grid services to enhance user participation in crystallographic experiments
  123. Grid computing and biomolecular simulation
  124. Grid-based dynamic electronic publication: a case study using combined experiment and simulation studies of crown ethers at the air/water interface
  125. Resin Bead Micro-UV−Visible Absorption Spectroscopy
  126. A semantic datagrid for combinatorial chemistry
  127. Statistical analysis of second harmonic generation experiments: a phenomenological model
  128. Dark Lab or Smart Lab:  The Challenges for 21st Century Laboratory Software
  129. The semantic smart laboratory: a system for supporting the chemical eScientist
  130. Probing possible structural models at the air/H2SO4(aq) interface: a second harmonic generation study
  131. Making tea
  132. Discussion on the Paper by Barndorff-Nielsen, Gill and Jupp
  133. Liquid–liquid interfaces
  134. Second harmonic ellipsometry
  135. Anion-directed assembly: the first fluoride-directed double helix
  136. Which Sites React First? Functional Site Distribution and Kinetics on Solid Supports Investigated Using Confocal Raman and Fluorescence Microscopy
  137. Enzyme Accessibility and Solid Supports: Which Molecular Weight Enzymes Can Be Used on Solid Supports? An Investigation Using Confocal Raman Microscopy
  138. Synthesis of Guanidinium-Derived Receptor Libraries and Screening for Selective Peptide Receptors in Water
  139. Synthesis, Conformational Studies and Binding Properties of Acyclic Receptors for N-Protected Amino Acids and Dipeptides
  140. Site Distribution in Resin Beads as Determined by Confocal Raman Spectroscopy
  141. The temperature dependence of surface second-harmonic generation from the air-water interface
  142. Enantioselective binding of dipeptides using acyclic receptors
  143. Interfacial second harmonic generation in the limit of weak orientational order: determining interfacial refractive index
  144. Rayleigh Scattering of Laser and Synchrotron Radiation from Pulsed Free Jets of Ar n and (N 2 O) n Clusters
  145. Surface second harmonic generation
  146. Tagging in combinatorial chemistry: the use of coloured and fluorescent beads
  147. Techniques in chemistry
  148. Investigation of transport across an immiscible liquid/liquid interface. Electrochemical and second harmonic generation studies
  149. Photodissociation of CS2 at 193 nm investigated by polarised photofragment translational spectroscopy
  150. Circular differential second harmonic generation: the air/water interface of aqueous tryptophan and boc-trp-trp
  151. Photodissociation of hypohalous acids: from fundamentals to atmospheric chemistry
  152. Second harmonic generation from the air/water interface of an aqueous solution of the dipeptide Boc-Trp-Trp
  153. Ultraviolet photolysis of HOCl: REMPI measurement of the relative population of chlorine atom (2P) spin–orbit states
  154. Photolysis of HOBr and DOBr at 266 nm: OH and OD product-state distributions
  155. Analysis of time-of-flight data constraints and error bars
  156. 266 nm Photolysis of HOCl and DOCl: laser-excitation fluorescence detection of OH and OD
  157. The analysis of anisotropic photodissociation time-of-flight data obtained from a rotating source machine
  158. Ab initio calculations on the ground and low-lying electronic states of the Cl3 radical: emission from Cl3
  159. Second harmonic generation by p-nitrophenol at water/air and water/heptane interfaces
  160. The 248 nm photodissociation of DOCl: laser excitation fluorescence spectra of OD
  161. A further structural examination of PVC gels
  162. General discussion
  163. The collision of electronically excited Ba (6s6p 1P1) with CO2 and H2O clusters
  164. Adiabatic and diabatic representations, coordinate and unitary transformations: coupled oscillators
  165. Isomerization of cis-stilbene in rare-gas clusters: direct measurements of trans-stilbene formation rates on a picosecond time scale
  166. Three-particle hyperspherical coordinates: permutation-inversion symmetry properties
  167. Raman emission from the photolysis of NOCl at 266 nm
  168. Interferometric measurements of the dipole polarizability α of molecules between 300 K and 1100 K
  169. Calculation of non-adiabatic matrix elements
  170. Photolysis of HOCl at 248 nm in a supersonic molecular beam: laser-induced fluorescence spectra of OH
  171. General discussion
  172. Raman spectra of NOCl and Cl2 photodissociation dynamics
  173. Adiabatic and diabatic approaches to bound state calculations
  174. Non-adiabatic corrections for coupled oscillators using Rayleigh-Schrödinger perturbation theory
  175. An accurate calculation of the ground state energy of the helium atom and the hydrogen negative ion using hyperspherical coordinates
  176. The adiabatic approach toe+2e-in the hyperspherical coordinates
  177. The calculation of the ground state energy of weakly bound van der waals trimers using the method of hyperspherical harmonics.
  178. The calculation of the ground state energy of weakly bound van der waals trimers using the method of hyperspherical harmonics I. The Born—Oppenheimer and adiabatic approximations
  179. Infrared predissociation spectra of water dimer in a supersonic molecular beam
  180. Excited vibrational states near dissociation in weakly bound triatomic systems
  181. Synthesis, structure, and magnetism of a new type of .pi.-molecular complex containing binuclear copper(II) complexes and benzene: bis[2,2-dimethyl-7-(phenylimino)-3,5,7-octanetrionato]dicopper(II)-benzene and bis[2,2-dimethyl-7-[(4-nitrophenyl)imino]-...
  182. Thermal decomposition of 3-ethyl-3-methyloxetan and 3,3-diethyloxetan
  183. Combinatorial Chemistry and the Grid
  184. Second Harmonic Generation at Liquid/Liquid Interfaces
  185. Grid-Enabling an Existing Instrument-Based National Service
  186. The Collaborative Semantic Grid
  187. Optimisation of X-ray harmonic generation in capillaries by pulse shaping using an acousto-optic programmable filter
  188. Sensor Networks and Grid Middleware for Laboratory Monitoring