All Stories

  1. Rational Atom Substitution to Obtain Efficient, Lead‐Free Photocatalytic Perovskites Assisted by Machine Learning and DFT Calculations
  2. Rational Atom Substitution to Obtain Efficient, Lead‐Free Photocatalytic Perovskites Assisted by Machine Learning and DFT Calculations
  3. Identifying factors controlling cellular uptake of gold nanoparticles by machine learning
  4. A Predictive Model for Monolayer‐Selective Metal‐Mediated MoS2 Exfoliation Incorporating Electrostatics
  5. Signalling pathway crosstalk stimulated by L-proline drives mouse embryonic stem cells to primitive-ectoderm-like cells
  6. Effect of data preprocessing and machine learning hyperparameters on mass spectrometry imaging models
  7. Exploiting Advances in Automation and Artificial Intelligence to Find Drugs for Neglected Tropical Diseases
  8. Converting Nanotoxicity Data to Information Using Artificial Intelligence and Simulation
  9. Multi-Dimensional Machine Learning Analysis of Polyaniline Films Using Stitched Hyperspectral ToF-SIMS Data
  10. Linear Binary Classifier to Predict Bacterial Biofilm Formation on Polyacrylates
  11. Identifying SARS-CoV-2 Drugs Binding to the Spike Fatty Acid Binding Pocket Using In Silico Docking and Molecular Dynamics
  12. Exploring the Relationship between Polymer Surface Chemistry and Bacterial Attachment Using ToF‐SIMS and Self‐Organizing maps
  13. Signalling pathway crosstalk stimulated by L-proline drives differentiation of mouse embryonic stem cells to primitive-ectoderm-like cells
  14. Identifying medically relevant xenon protein targets by in silico screening of the structural proteome
  15. Discovery and Design of Radiopharmaceuticals by In silico Methods
  16. Corrosion Inhibition, Inhibitor Environments, and the Role of Machine Learning
  17. Machine Learning in the Development of Adsorbents for Clean Energy Application and Greenhouse Gas Capture
  18. Fusing ToF‐SIMS Images for Spatial‐Spectral Resolution Enhancement using a Convolutional Neural Network
  19. Feature importance in machine learning models: A fuzzy information fusion approach
  20. Protein corona formation on silver nanoparticles under different conditions
  21. Probing the properties of molecules and complex materials using machine learning
  22. European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials
  23. Energy Interplay in Materials: Unlocking Next‐Generation Synchronous Multisource Energy Conversion with Layered 2D Crystals
  24. The impact of machine learning on future tuberculosis drug discovery
  25. Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery
  26. Potential COVID-19 Therapies from Computational Repurposing of Drugs and Natural Products against the SARS-CoV-2 Helicase
  27. Two-Dimensional and Three-Dimensional Time-of-Flight Secondary Ion Mass Spectrometry Image Feature Extraction Using a Spatially Aware Convolutional Autoencoder
  28. Machine Learning-assisted Exploration of a Universal Polymer Platform with Charge Transfer-dependent Full-color Emission
  29. Computational Repurposing of Drugs and Natural Products Against SARS-CoV-2 Main Protease (Mpro) as Potential COVID-19 Therapies
  30. Potential COVID-19 therapies from computational repurposing of drugs and natural products against the SARS-CoV-2 helicase
  31. Applications of multivariate analysis and unsupervised machine learning to ToF-SIMS images of organic, bioorganic, and biological systems
  32. Potent antimalarial drugs with validated activities
  33. A bright future for engineering piezoelectric 2D crystals
  34. Data-driven selection of electrolyte additives for aqueous magnesium batteries
  35. Rational Repurposing of Drugs, Clinical Trial Candidates, and Natural Products for SARS-CoV-2 Therapy
  36. Nanoparticle-protein corona complex: understanding multiple interactions between environmental factors, corona formation, and biological activity
  37. Computationally repurposed drugs and natural products against RNA dependent RNA polymerase as potential COVID-19 therapies
  38. Author Correction: In silico comparison of SARS-CoV-2 spike protein-ACE2 binding affinities across species and implications for virus origin
  39. Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts
  40. Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Waals Heterostructures
  41. Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations
  42. A systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations
  43. In silico comparison of SARS-CoV-2 spike protein-ACE2 binding affinities across species and implications for virus origin
  44. Overcoming roadblocks in computational roadmaps to the future for safe nanotechnology
  45. Discovery of synergistic material-topography combinations to achieve immunomodulatory osteoinductive biomaterials using a novel in vitro screening method: The ChemoTopoChip
  46. Use of Artificial Intelligence and Machine Learning for Discovery of Drugs for Neglected Tropical Diseases
  47. Potent In Vitro Peptide Antagonists of the Thrombopoietin Receptor as Potential Myelofibrosis Drugs
  48. Exploring structure-property relationships in magnesium dissolution modulators
  49. A critical overview of computational approaches employed for COVID-19 drug discovery
  50. Biomedical nanomaterials: applications, toxicological concerns, and regulatory needs
  51. A first proposal for how to represent nanomaterials' composition and structure in a standardised way
  52. Evolutionary design of optimal surface topographies for biomaterials
  53. FACS in the 21st century
  54. Machine learning property prediction for organic photovoltaic devices
  55. Single-Cell Tracking on Polymer Microarrays Reveals the Impact of Surface Chemistry on Pseudomonas aeruginosa Twitching Speed and Biofilm Development
  56. Analyzing 3D hyperspectral TOF-SIMS depth profile data using self-organizing map-relational perspective mapping
  57. Ligand Entropy Is Hard but Should Not Be Ignored
  58. Micro topographical instruction of bacterial attachment, biofilm formation and in vivo host response
  59. The electronic structure of bicyclo[2.2.2]octa-2,5-dione
  60. High Throughput Screening of Millions of van der Waals Heterostructures for Superlubricant Applications
  61. Self-Organizing Map and Relational Perspective Mapping for the Accurate Visualization of High-Dimensional Hyperspectral Data
  62. Role of Artificial Intelligence and Machine Learning in Nanosafety
  63. Immune-Instructive Polymers Control Macrophage Phenotype and Modulate the Foreign Body Response In Vivo
  64. Antifibrotic strategies for medical devices
  65. New materials that protect against fungal attack
  66. Evolutionary design of optimal surface topographies for biomaterials
  67. Synergistic Material-Topography Combinations to Achieve Immunomodulatory Osteogenic Biomaterials
  68. Immune Modulation by Design: Using Topography to Control Human Monocyte Attachment and Macrophage Differentiation
  69. In silico screening of modulators of magnesium dissolution
  70. NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment
  71. Correction: QSAR without borders
  72. QSAR without borders
  73. Chapter 9. Machine Learning at the (Nano)materials-biology Interface
  74. Predicting Thermal Properties of Crystals Using Machine Learning
  75. Hydration and Dynamics of Ligands Determine the Antifouling Capacity of Functionalized Surfaces
  76. Computational Nanotoxicology
  77. Coatings Releasing the Relaxin Peptide Analogue B7-33 Reduce Fibrotic Encapsulation
  78. Information conte t of surface analysis data sets
  79. Rapid evaluation of immobilized immunoglobulins using automated mass-segmented ToF-SIMS
  80. Massive in Silico Study of Noble Gas Binding to the Structural Proteome
  81. Toward Interpretable Machine Learning Models for Materials Discovery
  82. Optimal machine learning models for robust materials classification using ToF-SIMS data
  83. Effect of mass segment size on polymer ToF-SIMS multivariate analysis using a universal data matrix
  84. Quantifying and extending a useful heuristic for designing low protein attachment materials
  85. Evolving the materials and design of robots simultaneously
  86. Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches
  87. High-Throughput Assessment and Modeling of a Polymer Library Regulating Human Dental Pulp-Derived Stem Cell Behavior
  88. Distinguishing Chemically Similar Polyamide Materials with ToF-SIMS Using Self-Organizing Maps and a Universal Data Matrix
  89. Decoding the Rich Biological Properties of Noble Gases: How Well Can We Predict Noble Gas Binding to Diverse Proteins?
  90. Corrigendum: Validating Eaton's Hypothesis: Cubane as a Benzene Bioisostere
  91. Opening the black box of neural networks: methods for interpreting neural network models in clinical applications
  92. Multivariate analysis of ToF-SIMS data using mass segmented peak lists
  93. Sparse QSAR modelling methods for therapeutic and regenerative medicine
  94. Prediction of Broad-Spectrum Pathogen Attachment to Coating Materials for Biomedical Devices
  95. Correction to Competitive Inhibition Mechanism of Acetylcholinesterase without Catalytic Active Site Interaction: Study on Functionalized C60 Nanoparticles via in Vitro and in Silico Assays
  96. Predicting the Performance of Organic Corrosion Inhibitors
  97. Correction to “Modeling the Influence of Fatty Acid Incorporation on Mesophase Formation in Amphiphilic Therapeutic Delivery Systems”
  98. Correction to Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage
  99. Biomimetic molecular design tools that learn, evolve, and adapt
  100. Competitive Inhibition Mechanism of Acetylcholinesterase without Catalytic Active Site Interaction: Study on Functionalized C60 Nanoparticles via in Vitro and in Silico Assays
  101. Computational Modeling and Simulation of CO2 Capture by Aqueous Amines
  102. Toward a systematic exploration of nano-bio interactions
  103. Computers can accelerate design of magnetic agents for the diagnosis & treatment of serious illneses
  104. Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage
  105. De novo Drug Design - Ye olde Scoring Problem Revisited
  106. Computational Approaches
  107. Abstract B032: The PI3K-γ inhibitor, IPI-549, increases antitumor immunity by targeting tumor-associated myeloid cells and remodeling the immune-suppressive tumor microenvironment
  108. Performance of Deep and Shallow Neural Networks, the Universal Approximation Theorem, Activity Cliffs, and QSAR
  109. Aluminum toxicity risk reduction as a result of reduced acid deposition in Adirondack lakes and ponds
  110. Molecular Markers for Pyrethrin Autoxidation in Stored Pyrethrum Crop: Analysis and Structure Determination
  111. Abstract 554: Checkpoint blockade therapy is improved by altering the immune suppressive microenvironment with IPI-549, a potent and selective inhibitor of PI3K-gamma, in preclinical models
  112. A renaissance of neural networks in drug discovery
  113. A thrombopoietin receptor antagonist is capable of depleting myelofibrosis hematopoietic stem and progenitor cells
  114. Introduction to a review series on advances in cell-based immune therapeutics in hematology
  115. Discovery and Optimization of Materials Using Evolutionary Approaches
  116. An Experimental and Computational Approach to the Development of ZnO Nanoparticles that are Safe by Design
  117. Recent advances, and unresolved issues, in the application of computational modelling to the prediction of the biological effects of nanomaterials
  118. Using high throughput experimental data and in silico models to discover alternatives to toxic chromate corrosion inhibitors
  119. Accurate and interpretable nanoSAR models from genetic programming-based decision tree construction approaches
  120. The diverse biological properties of the chemically inert noble gases
  121. Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)
  122. Modeling the Influence of Fatty Acid Incorporation on Mesophase Formation in Amphiphilic Therapeutic Delivery Systems
  123. Validating Eaton's Hypothesis: Cubane as a Benzene Bioisostere
  124. Understanding the Roles of the “Two QSARs”
  125. Chemistry space–time
  126. Surface-water Interface Induces Conformational Changes Critical for Protein Adsorption: Implications for Monolayer Formation of EAS Hydrophobin
  127. Robust Prediction of Personalized Cell Recognition from a Cancer Population by a Dual Targeting Nanoparticle Library
  128. Working out how good a predictive model is
  129. Relevance Vector Machines: Sparse Classification Methods for QSAR
  130. A Bright Future for Evolutionary Methods in Drug Design
  131. Discovery of a Novel Polymer for Human Pluripotent Stem Cell Expansion and Multilineage Differentiation
  132. Using modern mathematics to discover new biological mechanisms
  133. Sparse feature selection identifies H2A.Z as a novel, pattern-specific biomarker for asymmetrically self-renewing distributed stem cells
  134. Brooktrout Lake Case Study: Biotic Recovery from Acid Deposition 20 Years after the 1990 Clean Air Act Amendments
  135. Thermostability and reversibility of silver nanoparticle–protein binding
  136. Towards computational design of zeolite catalysts for CO2 reduction
  137. Adrien Albert Award: How to Mine Chemistry Space for New Drugs and Biomedical Therapies
  138. Immobilisation of a thrombopoietin peptidic mimic by self-assembled monolayers for culture of CD34+ cells
  139. A Thrombopoietin Antagonist Is Capable of Affecting Stem and Progenitor Cells of Patients with Myelofibrosis
  140. Understanding how nanoparticles affect biology
  141. Illuminating Flash Point: Comprehensive Prediction Models
  142. Contrasting Effects of Nanoparticle Binding on Protein Denaturation
  143. Materials for stem cell factories of the future
  144. Getting to the Source: Selective Drug Targeting of Cancer Stem Cells
  145. Ultrafast Fabrication of Covalently Cross-linked Multifunctional Graphene Oxide Monoliths
  146. Modelling and predicting the biological effects of nanomaterials
  147. Towards chromate-free corrosion inhibitors: structure–property models for organic alternatives
  148. Materiomics
  149. Modelling and Prediction of Bacterial Attachment to Polymers
  150. Applying quantitative structure–activity relationship approaches to nanotoxicology: Current status and future potential
  151. Mesenchymal stromal cell turnover in the normal adult lung revisited
  152. Development of ligand-immobilised surfaces for ex vivo expansion of haemopoietic stem cells
  153. Aqueous Solubility Prediction: Do Crystal Lattice Interactions Help?
  154. Predicting the Effect of Lipid Structure on Mesophase Formation during in Meso Crystallization
  155. Potent Agonists of a Hematopoietic Stem Cell Cytokine Receptor, c-Mpl
  156. Predicting the Complex Phase Behavior of Self-Assembling Drug Delivery Nanoparticles
  157. Correction to Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic Compounds
  158. Computational Modeling and Prediction of the Complex Time-Dependent Phase Behavior of Lyotropic Liquid Crystals under in Meso Crystallization Conditions
  159. Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic Compounds
  160. Autologous Neosphincters and Novel Technologies for Fecal continence
  161. Modeling Biological Activities of Nanoparticles
  162. Self-organizing circuitry and emergent computation in mouse embryonic stem cells
  163. Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties
  164. Computational Approaches
  165. Robust, quantitative tools for modelling ex-vivo expansion of haematopoietic stem cells and progenitors
  166. Modelling human embryoid body cell adhesion to a combinatorial library of polymer surfaces
  167. Unzipping the role of chirality in nanoscale self-assembly of tripeptide hydrogels
  168. Structure and Function of Ecdysone Receptors—Interactions with Ecdysteroids and Synthetic Agonists
  169. Modeling the molecular basis for α4β1 integrin antagonism
  170. Principal signalling complexes in haematopoiesis: Structural aspects and mimetic discovery
  171. Binding Inhibitors of the Bacterial Sliding Clamp by Design
  172. A General Model for Binary Cell Fate Decision Gene Circuits with Degeneracy: Indeterminacy and Switch Behavior in the Absence of Cooperativity
  173. Tripeptide Motifs in Biology: Targets for Peptidomimetic Design
  174. Modelling topoisomerase I inhibition by minor groove binders
  175. Synthesis, binding and bioactivity of γ-methylene γ-lactam ecdysone receptor ligands: Advantages of QSAR models for flexible receptors
  176. ChemInform Abstract: Application of DFT and EMS to the Study of Strained Organic Molecules
  177. Zinc Is Not Required for Activity of TPO Agonists Acting at the c-Mpl Receptor Transmembrane Domain
  178. ChemInform Abstract: New QSAR Methods Applied to Structure-Activity Mapping and Combinatorial Chemistry.
  179. Modelling Inhalational Anaesthetics Using Bayesian Feature Selection and QSAR Modelling Methods
  180. Robust modelling of solubility in supercritical carbon dioxide using Bayesian methods
  181. Modelling Atypical Small-Molecule Mimics of an Important Stem Cell Cytokine, Thrombopoietin
  182. Predictive Mesoscale Network Model of Cell Fate Decisions during C. elegans Embryogenesis
  183. An Optimal Self-Pruning Neural Network and Nonlinear Descriptor Selection in QSAR
  184. Conformational analysis of folates and folate analogues
  185. Design of transition-state analogues for gaba-transaminase
  186. Stem cell decision making and critical-like exploratory networks
  187. Optimal Sparse Descriptor Selection for QSAR Using Bayesian Methods
  188. Toward Novel Universal Descriptors: Charge Fingerprints
  189. A Carbon-13 NMR Study of Carbon Dioxide Absorption and Desorption with Aqueous Amine Solutions
  190. Consistent concepts of self-organization and self-assembly
  191. Toward a Rosetta stone for the stem cell genome: Stochastic gene expression, network architecture, and external influences
  192. Classification of emergence and its relation to self-organization
  193. Critical-like self-organization and natural selection: Two facets of a single evolutionary process?
  194. Bayesian Regularization of Neural Networks
  195. Network models in drug discovery and regenerative medicine
  196. Parasiticidal 2-alkoxy- and 2-aryloxyiminoalkyl trifluoromethanesulfonanilides
  197. A Methodology for Applying Energy Harvesting to Extend Wildlife Tag Lifetime
  198. Classification of Self-Organization and Emergence in Chemical and Biological Systems
  199. Erratum to “Orbital based electronic structural signatures of the guanine keto G-7H/G-9H tautomer pair as studied using dual space analysis” [Biophys. Chem. 121 (2006) 105–120]
  200. Discovery of (Z)-2-phenyl-3-(1H-pyrrol-2-yl)acrylonitrile derivatives active against Haemonchus contortus and Ctenocephalides felis (cat flea)
  201. Nonlinear Predictive Modeling of MHC Class II-Peptide Binding Using Bayesian Neural Networks
  202. An experimental and theoretical study into the valence electronic structure of bicyclo[2.2.1]hepta-2,5-dione
  203. Orbital based electronic structural signatures of the guanine keto G-7H/G-9H tautomer pair as studied using dual space analysis
  204. Scaled vehicle tire characteristics: dimensionless analysis
  205. Simulation and Modelling of Chemical and Biological Complex Systems
  206. Classification of Self-Organization and Emergence in Chemical and Biological Systems
  207. Overview of Quantitative Structure-Activity Relationships (QSAR)
  208. Investigation into the Valence Electronic Structure of Norbornene Using Electron Momentum Spectroscopy, Green's Function, and Density Functional Theories
  209. Predictive Bayesian neural network models of MHC class II peptide binding
  210. The X-ray Structure of a Hemipteran Ecdysone Receptor Ligand-binding Domain
  211. Nitrile Oxide Cycloaddition Chemistry Using Benzotriazole as a Steric Auxiliary
  212. Predictive Human Intestinal Absorption QSAR Models Using Bayesian Regularized Neural Networks
  213. Structural impact on the methano bridge in norbornadiene, norbornene and norbornane
  214. Norbornane: An investigation into its valence electronic structure using electron momentum spectroscopy, and density functional and Green’s function theories
  215. Broad-Based Quantitative Structure−Activity Relationship Modeling of Potency and Selectivity of Farnesyltransferase Inhibitors Using a Bayesian Regularized Neural Network
  216. Rapid Prediction of Chemical Metabolism by Human UDP-glucuronosyltransferase Isoforms Using Quantum Chemical Descriptors Derived with the Electronegativity Equalization Method
  217. Modelling blood–brain barrier partitioning using Bayesian neural nets
  218. Foreword
  219. Highly Flexible Ligand Binding Pocket of Ecdysone Receptor
  220. Bayesian neural nets for modeling in drug discovery
  221. Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug and Chemical Metabolism by Human UDP-Glucuronosyltransferase Isoforms.
  222. Neural Networks as Robust Tools in Drug Lead Discovery and Development
  223. Synthesis, Biological Activity, and QSAR Studies of Antimicrobial Agents Containing Biguanide Isosteres
  224. Neural networks in ADME and toxicity prediction
  225. Exploring the electronic structure of 2,6-stelladione from momentum space I: the p-dominant molecular orbitals in the outer valence shell
  226. Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug and Chemical Metabolism by Human UDP-Glucuronosyltransferase Isoforms
  227. An electron momentum spectroscopy and density functional theory study of the outer valence electronic structure of stella-2,6-dione
  228. Foreword
  229. Comprehensive Experimental and Theoretical Study into the Complete Valence Electronic Structure of Norbornadiene
  230. Definitive confirmation for through-space bond dominance in the outermost π-orbitals of norbornadiene
  231. Influence of benign cellular changes in diagnosis of cervical cancer using IR microspectroscopy
  232. The role of quantitative structure - activity relationships (QSAR) in biomolecular discovery
  233. The broader applications of neural and genetic modelling methods
  234. High-resolution electron momentum spectroscopy of molecules
  235. Introduction and foreword to the special issue on computational drug design and informatics
  236. Structure-based design of inhibitors of the rice blast fungal enzyme trihydroxynaphthalene reductase
  237. Quantitative Structure−Activity Relationship Studies Using Gaussian Processes
  238. Core molecular orbital contribution to N2O isomerization as studied using theoretical electron momentum spectroscopy
  239. A high-resolution electron momentum spectroscopy and density functional theory study into the complete valence electronic structure of allene
  240. Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks
  241. Robust QSAR Models from Novel Descriptors and Bayesian Regularised Neural Networks
  242. A Quantitative Structure−Activity Relationships Model for the Acute Toxicity of Substituted Benzenes to Tetrahymena pyriformis Using Bayesian-Regularized Neural Networks
  243. A Density Functional Theory and Electron Momentum Spectroscopy Study into the Complete Valence Electronic Structure of Cubane
  244. The Computer Simulation of High Throughput Screening of Bioactive Molecules
  245. Robust QSAR Models Using Bayesian Regularized Neural Networks
  246. Electron momentum spectroscopy studies on atom and molecules using monochromated electrons
  247. ChemInform Abstract: New Insights on the Reaction of Alkyl 3‐Oxo‐4‐(triphenylphosphoranylidene)butanoate and Aldehydes under Concentrated Condensation Conditions. One‐Pot Synthesis of Highly Functionalized 6‐Oxocyclohex‐4‐ene‐1,3‐dicarboxylates.
  248. An electron momentum spectroscopy and density functional theory investigation into the complete valence electronic structure of ethylene oxide
  249. Synthesis of homorhamnojirimycins and related trihydroxypipecolic acid derivatives via divergent bicyclic amino lactone intermediates: Inhibition of naringinase (L-rhamnosidase) and dTDP-rhamnose biosynthesis
  250. Piperidine analogues of D-galactose as potent inhibitors of α-galactosidase: Synthesis by stannane-mediated hydroxymethylation of 5-azido-1,4-lactones. Structural relationships between D-galactosidase and L-rhamnosidase inhibitors
  251. Investigation of 5-HT4 agonist activities using molecular field analysis
  252. An investigation into FTIR spectroscopy as a biodiagnostic tool for cervical cancer
  253. New QSAR Methods Applied to Structure−Activity Mapping and Combinatorial Chemistry
  254. 5-epi-Deoxyrhamnojirimycin is a potent inhibitor of an α-l-rhamnosidase: 5-epi-deoxymannojirimycin is not a potent inhibitor of an α-d-mannosidase
  255. Potential intermediates for incorporation of polyhydroxylated prolines into combinatorial libraries
  256. Holographic QSAR of Benzodiazepines
  257. Momentum distributions and molecular property information for trans 1,3 butadiene: An electron momentum spectroscopy and density functional theory investigation
  258. Holographic Neural Networks as Nonlinear Discriminants for Chemical Applications
  259. Transformation of substituted 2H-pyran-5-carboxylates into 3R*-vinyl-1,2R*-cyclopropanedicarboxylates
  260. New Insights on the Reaction of Alkyl 3-Oxo-4-(triphenylphosphoranylidene)butanoate and Aldehydes under Concentrated Condensation Conditions. One-pot Synthesis of Highly Functionalised 6-Oxocyclohex-4-ene-1,3-dicarboxylates
  261. Atomistic Topological Indices Applied to Benzodiazepines using Various Regression Methods
  262. UNICHEM and Electron Momentum Spectroscopy Investigation into the Valence Electronic Structure of trans 1,3 Butadiene
  263. Application of DFT and EMS to the Study of Strained Organic Molecules
  264. Predicting maximum bioactivity by effective inversion of neural networks using genetic algorithms
  265. Theoretical and (e,2e) Experimental Investigation into the Complete Valence Electronic Structure of [1.1.1]Propellane
  266. Cross-validatory Selection of Test and Validation Sets in Multivariate Calibration and Neural Networks as Applied to Spectroscopy
  267. A Chemically Intuitive Molecular Index Based on the Eigenvalues of a Modified Adjacency Matrix
  268. Molecular Modeling Studies of “Flap Up” Mannosyl Cation Mimics
  269. The Synthesis of Bisguanidinoalkanes and Guanidinoalkanes, N- or N'-Substituted With Pyrimidines, as Analogues of Chlorhexidine
  270. Using Artificial Neural Networks to Predict Biological Activity from Simple Molecular Structural Considerations
  271. Electron momentum spectroscopy of [1.1.1]propellane
  272. “I2-Doping” of 1,4-polydienes
  273. Conducting Polymers from Polybutadiene: Molecular Configuration Effects on the Iodine-Induced Conjugation Reactions
  274. Mapping Analytic Functions Using Neural Networks
  275. 6-(2-Methylpropylthio)-2-pyridyl methanesulfonate
  276. Preparation of Bicyclic Herbicide Precursors by Intramolecular Stork-Danheiser Kinetic Alkylation Reactions of Methyl 1-(Haloalkyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate Derivatives
  277. Quantitative structure-activity studies of pyrethroids
  278. Transition-state analogues as inhibitors for GABA-aminotransferase
  279. Carbocation-Mediated Rearrangements Within [n.m.1]Propellane Frameworks
  280. Triatomic molecules: meeting places for experiment and theory
  281. Production of interstellar HCN and HNC
  282. Morpheus: a conformation-activity relationships and receptor modeling package
  283. Design of potential anti-HIV agents. 1. Mannosidase inhibitors
  284. Molecular identification number for substructure searches
  285. A molecular graphics study of factors influencing herbicidal activity of oximes of 3-acyl-tetrahydro-2H-pyran-2,4-diones
  286. Paleoecology and hypsilophodontid behavior at the Proctor Lake dinosaur locality (Early Cretaceous), Texas
  287. Targeted cytotoxic cells as a novel form of cancer immunotherapy
  288. Molecular orbital studies of reaction mechanism and transition state structures for GABA-transaminase
  289. The conformations of 1,1,2,2-tetracyanoethane and 1,2-dichlorotetracyanoethane: a molecular orbital, dipole moment and kerr effect study
  290. The non-Fickian diffusion of deterrents into a nitrocellulose-based propellant
  291. Quantitative Structure-Activity Relationships in Insecticidal Pyrethroid Ethers
  292. A variational description of the rotational and vibrational states of triatomic molecules using numerical wavefunctions
  293. Invalidation of Lowry protein estimations and macrophage 3H deoxyglucose uptake by plastic tubes and airflow
  294. A conformational study of the topographical requirements of a phytotropin recognition site on the naphthylphthalamic acid receptor
  295. Conformational energy calculations and electrostatic potentials of dihydrofolate reductase ligands: relevance to mode of binding and species specificity
  296. Molecular conformational studies of cellulose nitrate
  297. CNDO/2 Calculations for Organohalides
  298. Design, Synthesis and Testing of Transition State Analogues of Alanine Racemase as Antibacterials
  299. Structure-activity relations of convulsant and anticonvulsant barbiturates: a computer-graphic-based pattern-recognition analysis
  300. Origins of molecular structure. I. Three-body calculations on the ground states of systems from e2+e-to H2+using a hyperspherical basis
  301. Conformational analysis of picrotoxinin by N.M.R., X-ray crystallography, and molecular orbital and classical potential-energy calculations
  303. Conformational analysis of the ergot alkaloids ergotamine and ergotaminine
  304. Hyperfine interactions in methanimine
  305. The microwave spectrum of HCN dimer
  306. Hyperfine interactions in the microwave spectrum of 2-propen-1-Imine (vinylimine)
  307. The microwave spectrum of (Z)-Ethanimine
  308. Detection of the 23-22 emission line of sulphur monoxide and its relevance to magnetic fields in Orion
  309. Detection of J = 2 -> 1 emission of acetonitrile (CH3CN) in Sgr B2
  310. Nuclear quadrupole coupling in the microwave spectrum of 1,2,3-triazole
  311. Quadrupole hyperfine structure of the microwave spectrum of 1,2,4-triazole and N-deuterotriazole
  312. Application of Neural Networks to Large Dataset QSAR, Virtual Screening, and Library Design
  313. Controlling clipping probability in DMT transmission