{"results":[{"id":"ss_7e18645c6ac8d24e75bbbc3ed662378ad6e5e1e4","title":"The Chemistry of Clay-Organic Reactions","authors":[{"name":"B. Theng"}],"abstract":"","source":"Semantic Scholar","year":2024,"language":"en","subjects":["Chemistry"],"doi":"10.1201/9781003080244","url":"https://www.semanticscholar.org/paper/7e18645c6ac8d24e75bbbc3ed662378ad6e5e1e4","is_open_access":true,"citations":1209,"published_at":"","score":98},{"id":"ss_1bb34b983fc388d5c6f9b2d3ebb438a0f1385a65","title":"The ORCA quantum chemistry program package.","authors":[{"name":"F. Neese"},{"name":"F. Wennmohs"},{"name":"Ute Becker"},{"name":"Christoph Riplinger"}],"abstract":"In this contribution to the special software-centered issue, the ORCA program package is described. We start with a short historical perspective of how the project began and go on to discuss its current feature set. ORCA has grown into a rather comprehensive general-purpose package for theoretical research in all areas of chemistry and many neighboring disciplines such as materials sciences and biochemistry. ORCA features density functional theory, a range of wavefunction based correlation methods, semi-empirical methods, and even force-field methods. A range of solvation and embedding models is featured as well as a complete intrinsic to ORCA quantum mechanics/molecular mechanics engine. A specialty of ORCA always has been a focus on transition metals and spectroscopy as well as a focus on applicability of the implemented methods to \"real-life\" chemical applications involving systems with a few hundred atoms. In addition to being efficient, user friendly, and, to the largest extent possible, platform independent, ORCA features a number of methods that are either unique to ORCA or have been first implemented in the course of the ORCA development. Next to a range of spectroscopic and magnetic properties, the linear- or low-order single- and multi-reference local correlation methods based on pair natural orbitals (domain based local pair natural orbital methods) should be mentioned here. Consequently, ORCA is a widely used program in various areas of chemistry and spectroscopy with a current user base of over 22 000 registered users in academic research and in industry.","source":"Semantic Scholar","year":2020,"language":"en","subjects":["Medicine","Computer Science"],"doi":"10.1063/5.0004608","url":"https://www.semanticscholar.org/paper/1bb34b983fc388d5c6f9b2d3ebb438a0f1385a65","pdf_url":"https://aip.scitation.org/doi/pdf/10.1063/5.0004608","is_open_access":true,"citations":3392,"published_at":"","score":94},{"id":"ss_e020917a46a49ea967e2b21e465f2f6e3b72dcac","title":"CRC Handbook of Chemistry and Physics","authors":[{"name":"J. Rumble"}],"abstract":"","source":"Semantic Scholar","year":2019,"language":"en","subjects":["Chemistry"],"url":"https://www.semanticscholar.org/paper/e020917a46a49ea967e2b21e465f2f6e3b72dcac","is_open_access":true,"citations":2033,"published_at":"","score":93},{"id":"ss_dcef4f4e020f30e4942a551d66f585c21c827518","title":"Environmental Chemistry and Ecotoxicology of Hazardous Heavy Metals: Environmental Persistence, Toxicity, and Bioaccumulation","authors":[{"name":"H. Ali"},{"name":"Ezzat Khan"},{"name":"I. Ilahi"}],"abstract":"Heavy metals are well-known environmental pollutants due to their toxicity, persistence in the environment, and bioaccumulative nature. Their natural sources include weathering of metal-bearing rocks and volcanic eruptions, while anthropogenic sources include mining and various industrial and agricultural activities. Mining and industrial processing for extraction of mineral resources and their subsequent applications for industrial, agricultural, and economic development has led to an increase in the mobilization of these elements in the environment and disturbance of their biogeochemical cycles. Contamination of aquatic and terrestrial ecosystems with toxic heavy metals is an environmental problem of public health concern. Being persistent pollutants, heavy metals accumulate in the environment and consequently contaminate the food chains. Accumulation of potentially toxic heavy metals in biota causes a potential health threat to their consumers including humans. This article comprehensively reviews the different aspects of heavy metals as hazardous materials with special focus on their environmental persistence, toxicity for living organisms, and bioaccumulative potential. The bioaccumulation of these elements and its implications for human health are discussed with a special coverage on fish, rice, and tobacco. The article will serve as a valuable educational resource for both undergraduate and graduate students and for researchers in environmental sciences. Environmentally relevant most hazardous heavy metals and metalloids include Cr, Ni, Cu, Zn, Cd, Pb, Hg, and As. The trophic transfer of these elements in aquatic and terrestrial food chains/webs has important implications for wildlife and human health. It is very important to assess and monitor the concentrations of potentially toxic heavy metals and metalloids in different environmental segments and in the resident biota. A comprehensive study of the environmental chemistry and ecotoxicology of hazardous heavy metals and metalloids shows that steps should be taken to minimize the impact of these elements on human health and the environment.","source":"Semantic Scholar","year":2019,"language":"en","subjects":["Chemistry"],"doi":"10.1155/2019/6730305","url":"https://www.semanticscholar.org/paper/dcef4f4e020f30e4942a551d66f585c21c827518","pdf_url":"https://doi.org/10.1155/2019/6730305","is_open_access":true,"citations":2736,"published_at":"","score":93},{"id":"ss_e24cdf73b3e7e590c2fe5ecac9ae8aa983801367","title":"Neural Message Passing for Quantum Chemistry","authors":[{"name":"J. Gilmer"},{"name":"S. Schoenholz"},{"name":"Patrick F. Riley"},{"name":"O. Vinyals"},{"name":"George E. Dahl"}],"abstract":"Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already been described in the literature. These models learn a message passing algorithm and aggregation procedure to compute a function of their entire input graph. At this point, the next step is to find a particularly effective variant of this general approach and apply it to chemical prediction benchmarks until we either solve them or reach the limits of the approach. In this paper, we reformulate existing models into a single common framework we call Message Passing Neural Networks (MPNNs) and explore additional novel variations within this framework. Using MPNNs we demonstrate state of the art results on an important molecular property prediction benchmark; these results are strong enough that we believe future work should focus on datasets with larger molecules or more accurate ground truth labels.","source":"Semantic Scholar","year":2017,"language":"en","subjects":["Computer Science"],"url":"https://www.semanticscholar.org/paper/e24cdf73b3e7e590c2fe5ecac9ae8aa983801367","is_open_access":true,"citations":8754,"published_at":"","score":91},{"id":"ss_9fce7e2e705ebb141121df885767b1de4e699367","title":"SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","authors":[{"name":"Antoine Daina"},{"name":"O. Michielin"},{"name":"V. Zoete"}],"abstract":"To be effective as a drug, a potent molecule must reach its target in the body in sufficient concentration, and stay there in a bioactive form long enough for the expected biologic events to occur. Drug development involves assessment of absorption, distribution, metabolism and excretion (ADME) increasingly earlier in the discovery process, at a stage when considered compounds are numerous but access to the physical samples is limited. In that context, computer models constitute valid alternatives to experiments. Here, we present the new SwissADME web tool that gives free access to a pool of fast yet robust predictive models for physicochemical properties, pharmacokinetics, drug-likeness and medicinal chemistry friendliness, among which in-house proficient methods such as the BOILED-Egg, iLOGP and Bioavailability Radar. Easy efficient input and interpretation are ensured thanks to a user-friendly interface through the login-free website http://www.swissadme.ch. Specialists, but also nonexpert in cheminformatics or computational chemistry can predict rapidly key parameters for a collection of molecules to support their drug discovery endeavours.","source":"Semantic Scholar","year":2017,"language":"en","subjects":["Computer Science","Medicine"],"doi":"10.1038/srep42717","url":"https://www.semanticscholar.org/paper/9fce7e2e705ebb141121df885767b1de4e699367","pdf_url":"https://www.nature.com/articles/srep42717.pdf","is_open_access":true,"citations":4702,"published_at":"","score":91},{"id":"ss_43428128c23bfd126e4ab1568c1a3a75f29b91bd","title":"In situ click chemistry generation of cyclooxygenase-2 inhibitors","authors":[{"name":"A. Bhardwaj"},{"name":"J. Kaur"},{"name":"M. Wuest"},{"name":"F. Wuest"}],"abstract":"Cyclooxygenase-2 isozyme is a promising anti-inflammatory drug target, and overexpression of this enzyme is also associated with several cancers and neurodegenerative diseases. The amino-acid sequence and structural similarity between inducible cyclooxygenase-2 and housekeeping cyclooxygenase-1 isoforms present a significant challenge to design selective cyclooxygenase-2 inhibitors. Herein, we describe the use of the cyclooxygenase-2 active site as a reaction vessel for the in situ generation of its own highly specific inhibitors. Multi-component competitive-binding studies confirmed that the cyclooxygenase-2 isozyme can judiciously select most appropriate chemical building blocks from a pool of chemicals to build its own highly potent inhibitor. Herein, with the use of kinetic target-guided synthesis, also termed as in situ click chemistry, we describe the discovery of two highly potent and selective cyclooxygenase-2 isozyme inhibitors. The in vivo anti-inflammatory activity of these two novel small molecules is significantly higher than that of widely used selective cyclooxygenase-2 inhibitors.Traditional inflammation and pain relief drugs target both cyclooxygenase 1 and 2 (COX-1 and COX-2), causing severe side effects. Here, the authors use in situ click chemistry to develop COX-2 specific inhibitors with high in vivo anti-inflammatory activity.","source":"Semantic Scholar","year":2017,"language":"en","subjects":["Medicine","Chemistry"],"doi":"10.1038/s41467-016-0009-6","url":"https://www.semanticscholar.org/paper/43428128c23bfd126e4ab1568c1a3a75f29b91bd","pdf_url":"https://www.nature.com/articles/s41467-016-0009-6.pdf","is_open_access":true,"citations":5175,"published_at":"","score":91},{"id":"ss_22b485aac6fc8b5f9e143ba55b47cfaa0bd6982b","title":"Science China Chemistry: Preface","authors":[{"name":"Z. Xue"}],"abstract":"","source":"Semantic Scholar","year":2011,"language":"en","subjects":["Chemistry"],"doi":"10.1007/S11426-011-4464-Y","url":"https://www.semanticscholar.org/paper/22b485aac6fc8b5f9e143ba55b47cfaa0bd6982b","pdf_url":"https://link.springer.com/content/pdf/10.1007/s11426-011-4464-y.pdf","is_open_access":true,"citations":10447,"published_at":"","score":85},{"id":"ss_49cdf16489ee008649a00037cb22041a7bcd96ec","title":"CRC Handbook of Chemistry and Physics","authors":[{"name":"W. Haynes"}],"abstract":"","source":"Semantic Scholar","year":1990,"language":"en","subjects":["Chemistry","Physics"],"doi":"10.1201/B15040","url":"https://www.semanticscholar.org/paper/49cdf16489ee008649a00037cb22041a7bcd96ec","is_open_access":true,"citations":21726,"published_at":"","score":80},{"id":"ss_2e2699eb7aef99a1a80cd2fceec1c36a64bbe78d","title":"Principles of Polymer Chemistry","authors":[{"name":"A. Ravve"}],"abstract":"","source":"Semantic Scholar","year":1995,"language":"en","subjects":["Materials Science"],"doi":"10.1007/978-1-4614-2212-9","url":"https://www.semanticscholar.org/paper/2e2699eb7aef99a1a80cd2fceec1c36a64bbe78d","pdf_url":"https://doi.org/10.1007/978-1-4615-4227-8","is_open_access":true,"citations":16692,"published_at":"","score":80},{"id":"ss_9dc534fff352b413de81dfddfba9f4d0990f079c","title":"Atmospheric Chemistry and Physics: From Air Pollution to Climate Change","authors":[{"name":"J. Seinfeld"},{"name":"S. Pandis"},{"name":"K. Noone"}],"abstract":"","source":"Semantic Scholar","year":1998,"language":"en","subjects":null,"doi":"10.1063/1.882420","url":"https://www.semanticscholar.org/paper/9dc534fff352b413de81dfddfba9f4d0990f079c","pdf_url":"https://pq-static-content.proquest.com/collateral/media2/documents/ebookcentral-dda.pdf","is_open_access":true,"citations":13566,"published_at":"","score":80},{"id":"ss_5366ae191ffd171dd8a5053b5356abee031ffaa4","title":"Sol-Gel Science: The Physics and Chemistry of Sol-Gel Processing","authors":[{"name":"C. Brinker"},{"name":"G. Scherer"}],"abstract":"","source":"Semantic Scholar","year":1990,"language":"en","subjects":["Materials Science"],"url":"https://www.semanticscholar.org/paper/5366ae191ffd171dd8a5053b5356abee031ffaa4","is_open_access":true,"citations":8347,"published_at":"","score":80},{"id":"ss_b258961fa2f5b4d3171133e23c2c56765bd5b179","title":"Environmental Chemistry of Soils","authors":[{"name":"M. McBride"}],"abstract":"","source":"Semantic Scholar","year":1994,"language":"en","subjects":["Chemistry"],"url":"https://www.semanticscholar.org/paper/b258961fa2f5b4d3171133e23c2c56765bd5b179","is_open_access":true,"citations":6593,"published_at":"","score":80},{"id":"ss_05b9e01b36be8f688cdbd7131b89920fa46ac048","title":"Aquatic Chemistry: Chemical Equilibria and Rates in Natural Waters","authors":[{"name":"W. Stumm"},{"name":"J. J. Morgan"}],"abstract":"","source":"Semantic Scholar","year":1970,"language":"en","subjects":["Chemistry"],"doi":"10.5860/choice.33-6312","url":"https://www.semanticscholar.org/paper/05b9e01b36be8f688cdbd7131b89920fa46ac048","pdf_url":"https://pq-static-content.proquest.com/collateral/media2/documents/ebookcentral-dda.pdf","is_open_access":true,"citations":6421,"published_at":"","score":80},{"id":"ss_ea77a4ba7d6cab863de3e8c5e11fcfc850d51c02","title":"Lange's Handbook of Chemistry","authors":[{"name":"J. Dean"}],"abstract":"","source":"Semantic Scholar","year":1978,"language":"en","subjects":["Chemistry","Computer Science"],"doi":"10.1080/10426919008953291","url":"https://www.semanticscholar.org/paper/ea77a4ba7d6cab863de3e8c5e11fcfc850d51c02","pdf_url":"https://www.accessengineeringlibrary.com/binary/mheaeworks/0670359090e12f0d/eb5a683b80a79cc0129ecdd457b8be6bf849808d2eab35b3f2347ced74b9cb30/book-summary.pdf","is_open_access":true,"citations":8264,"published_at":"","score":80},{"id":"ss_0966e4fd4910e1bd1be8f3d941bcb955ee01bfae","title":"Advanced Inorganic Chemistry","authors":[{"name":"F. Cotton"}],"abstract":"","source":"Semantic Scholar","year":1999,"language":"en","subjects":["Chemistry"],"doi":"10.5860/choice.37-0940","url":"https://www.semanticscholar.org/paper/0966e4fd4910e1bd1be8f3d941bcb955ee01bfae","pdf_url":"http://cds.cern.ch/record/643995/files/9780471199571_TOC.pdf","is_open_access":true,"citations":9123,"published_at":"","score":80},{"id":"ss_8a54948904ebbdb40aaf12b8e79aed5a3ef09ef3","title":"Stochastic Processes in Physics and Chemistry","authors":[{"name":"W. Ebeling"}],"abstract":"","source":"Semantic Scholar","year":1995,"language":"en","subjects":["Physics"],"doi":"10.1524/zpch.1995.188.Part_1_2.310a","url":"https://www.semanticscholar.org/paper/8a54948904ebbdb40aaf12b8e79aed5a3ef09ef3","is_open_access":true,"citations":6230,"published_at":"","score":80},{"id":"ss_58419e1daabad5115a0564e461d574d6500a53cb","title":"HUmus Chemistry Genesis, Composition, Reactions","authors":[{"name":"F. J. Stevenson"}],"abstract":"","source":"Semantic Scholar","year":1982,"language":"en","subjects":["Chemistry"],"url":"https://www.semanticscholar.org/paper/58419e1daabad5115a0564e461d574d6500a53cb","is_open_access":true,"citations":5835,"published_at":"","score":80},{"id":"ss_83283e6359fedf11b27203e9b11dbf370c8b82e7","title":"Aging: a theory based on free radical and radiation chemistry.","authors":[{"name":"D. Harman"}],"abstract":"","source":"Semantic Scholar","year":1956,"language":"en","subjects":["Biology","Medicine","Chemistry"],"doi":"10.1093/GERONJ/11.3.298","url":"https://www.semanticscholar.org/paper/83283e6359fedf11b27203e9b11dbf370c8b82e7","is_open_access":true,"citations":8529,"published_at":"","score":80}],"total":4991607,"page":1,"page_size":20,"sources":["CrossRef","arXiv","DOAJ","Semantic Scholar"],"query":"Chemistry"}