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9th International Conference on Practical Applications of Computational Biology and Bioinformatics / / edited by Ross Overbeek, Miguel P. Rocha, Florentino Fdez-Riverola, Juan F. De Paz
| 9th International Conference on Practical Applications of Computational Biology and Bioinformatics / / edited by Ross Overbeek, Miguel P. Rocha, Florentino Fdez-Riverola, Juan F. De Paz |
| Edizione | [1st ed. 2015.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015 |
| Descrizione fisica | 1 online resource |
| Disciplina | 572.80285 |
| Collana | Advances in Intelligent Systems and Computing |
| Soggetto topico |
Computational intelligence
Artificial intelligence Bioinformatics Chemistry - Data processing Computational Intelligence Artificial Intelligence Computational and Systems Biology Computational Chemistry |
| ISBN |
3-319-19775-4
3-319-19776-2 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | A Preliminary Assessment of Three Strategies for the Agent-Based Modeling of Bacterial Conjugation -- Carotenoid Analysis of Cassava Genotypes Roots (Manihot Esculenta Crantz) Cultivated in Southern Brazil Using Chemometric Tools -- UV-Visible Scanning Spectrophotometry and Chemometric Analysis As Tools to Build Descriptive And Classification Models for Propolis from Southern Brazil -- UV-Visible Spectrophotometry-Based Metabolomic Analysis of Cedrela Fissilis Velozzo (Meliaceae) Calluses - A Screening Tool for Culture Medium Composition and Cell Metabolic Profiles -- An Integrated Computational Platform for Metabolomics Data Analysis -- Compound Identification in Comprehensive Gas Chromatography - Mass Spectrometry-Based Metabolomics by Blind Source Separation -- Dolphin 1D: Improving Automation of Targeted Metabolomics in Multi-Matrix Datasets Of 1H-NMR Spectra -- A New Dimensionality Reduction Technique Based On HMM for Boosting Document Classification -- Diagnostic Knowledge Extraction from Medlineplus: An Application for Infectious Diseases -- A Text Mining Approach for the Extraction Of Kinetic Information from Literature -- A Novel Search Engine Supporting Specific Drug Queries And Literature Management -- Ganoderma Australe Transcriptome Analysis with Hidden Markov Model And Bayesian Inference Approaches -- A New Bioinformatic Pipeline to Address The Most Common Requirements in RNA-Seq Data Analysis -- Microarray Gene Expression Data Integration: An Application to Brain Tumor Grade Determination -- Obtaining Relevant Genes by Analysis of Expression Arrays with a Multi-Agent System. |
| Record Nr. | UNINA-9910746084003321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Ab initio Quantum Monte Carlo Tutorial : Going beyond DFT / / by Ryo Maezono
| Ab initio Quantum Monte Carlo Tutorial : Going beyond DFT / / by Ryo Maezono |
| Autore | Maezono Ryo |
| Edizione | [1st ed. 2026.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2026 |
| Descrizione fisica | 1 online resource (486 pages) |
| Disciplina | 620.100285 |
| Collana | Chemistry and Materials Science Series |
| Soggetto topico |
Materials science - Data processing
Chemistry - Data processing Quantum chemistry Materials Chemistry Computer simulation Computational Materials Science Computational Chemistry Quantum Chemistry Computational Design Of Materials |
| ISBN | 981-9541-34-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Introduction -- 2. Running a calculation first -- 3. Diffusion Monte Carlo method -- 4. Variational optimization of many-body wavefunctions -- 5. Generating trial nodes with a DFT package -- 6. Review of procedures and molecular system calculations -- 7. Theory of diffusion Monte Carlo method -- 8. Further topics on underlying theory -- 9. Practical topics -- 10. Essence of many-body electronic correlation theory -- 11. Appendix A: Terminal Setting (For Macintosh) -- 12. Appendix B: Terminal Environment Setup (Windows Version) -- 13. Appendix C: Derivation of the diffusion equation from random walk -- 14. Appendix D: Supplementary remarks on mathematical topics -- 15. Appendix E: Supplementary notes on electronic structure theory.-16. Appendix F: Notes on density functional theory -- 17. Appendix G: Tools used in many-body perturbation theory -- 18. Appendix H: Overview of many-body perturbation theory.-Index. |
| Record Nr. | UNINA-9911061733803321 |
Maezono Ryo
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2026 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Activity Cliffs : Where QSAR Predictions Fail / / by Kunal Roy, Arkaprava Banerjee
| Activity Cliffs : Where QSAR Predictions Fail / / by Kunal Roy, Arkaprava Banerjee |
| Autore | Roy Kunal |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (128 pages) |
| Disciplina | 542.85 |
| Collana | SpringerBriefs in Molecular Science |
| Soggetto topico |
Cheminformatics
Chemistry - Data processing Machine learning Computational Chemistry Machine Learning |
| ISBN | 3-032-10081-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | QSAR – A tool of Predictive Cheminformatics -- Outliers and the Applicability Domain of QSAR models -- Cliffs in Biological Activity Landscape -- The Arithmetic Residuals in K-Group Analysis (ARKA) for the Detection of Activity Cliffs -- Activity Cliffs and Dataset Modelability – Future Roadmaps. |
| Record Nr. | UNINA-9911049216903321 |
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Roy Kunal
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advanced Numerical Calculations for Sonochemical Processes / / by Slimane Merouani, Kyuichi Yasui, Oualid Hamdaoui, Aissa Dehane
| Advanced Numerical Calculations for Sonochemical Processes / / by Slimane Merouani, Kyuichi Yasui, Oualid Hamdaoui, Aissa Dehane |
| Autore | Merouani Slimane |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (520 pages) |
| Disciplina | 541 |
| Altri autori (Persone) |
YasuiKyuichi
HamdaouiOualid DehaneAissa |
| Collana | Physical Chemistry in Action |
| Soggetto topico |
Chemistry, Physical and theoretical
Chemistry - Data processing Chemical engineering Acoustical engineering Physical Chemistry Computational Chemistry Chemical Engineering Engineering Acoustics |
| ISBN | 9783031991936 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | The sonochemical process: An overview -- The Single-Bubble Sonochemistry: State of the art -- Bubble Dynamics and Influencing Factors -- Transfer phenomena and bubble dynamics -- Bubble sonochemistry and reaction pathways -- Transfer phenomena and reactions heat impacts on bubble sonochemistry -- Bubble energy and energy forms -- Bubble sonochemistry and dissolved gases -- Ambient pressure and bubble sonochemistry -- Solution temperature and bubble sonochemistry -- Bubble interactions with volatile solute species -- Bubble sonochemistry for probing the bubble size distribution -- Impact of dissolved volatile substrates on the range of ambient size for active bubbles -- Semi-Empirical Techniques for Determining the Bubble Number Density. |
| Record Nr. | UNINA-9911035053203321 |
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Merouani Slimane
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in Computational Modeling and Simulation / / edited by Rallapalli Srinivas, Rajesh Kumar, Mainak Dutta
| Advances in Computational Modeling and Simulation / / edited by Rallapalli Srinivas, Rajesh Kumar, Mainak Dutta |
| Edizione | [1st ed. 2022.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2022 |
| Descrizione fisica | 1 online resource (243 pages) |
| Disciplina | 003.3 |
| Collana | Lecture Notes in Mechanical Engineering |
| Soggetto topico |
Mathematics - Data processing
Mathematical models Chemistry - Data processing Computational Science and Engineering Mathematical Modeling and Industrial Mathematics Computational Chemistry |
| ISBN |
981-16-7857-X
981-16-7856-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Computation in Optimization and Control -- Multiscale and Multiphysics Modeling and Computation Analysis -- Environmental Modeling -- Modeling Approaches to Enterprise Systems and Services. |
| Record Nr. | UNINA-9910743235403321 |
| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022) / / edited by Ireneusz Grabowski, Karolina Słowik, Jean Maruani, Erkki J. Brändas
| Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022) / / edited by Ireneusz Grabowski, Karolina Słowik, Jean Maruani, Erkki J. Brändas |
| Autore | Grabowski Ireneusz |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (300 pages) |
| Disciplina | 530.12 |
| Altri autori (Persone) |
SłowikKarolina
MaruaniJean BrändasErkki J |
| Collana | Progress in Theoretical Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Chemistry - Data processing Quantum chemistry Atoms Molecules Molecular dynamics Theoretical Chemistry Computational Chemistry Quantum Chemistry Atomic, Molecular and Chemical Physics Molecular Dynamics |
| ISBN | 3-031-52078-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part I. General Theory -- Landauer’s Principle and Thermodynamics -- On the Majorana Solution to the Thomas-Fermi Equation -- Spherically Averaged Densities as Basic DFT Variables -- Linear-Expansion Shooting Techniques Based on Minimization of Intra-Iteration Errors -- Part II. Atomic Systems -- Erfonium: A Hooke Atom with Soft Interaction Potential -- Spectroscopy of Radiative Decay Processes in Atomic Systems in a Black-body Radiation Field -- Relativistic Many-Body Perturbation Theory Approach to Computing Spectra of Complex Atomic Systems: Spectral Data for Ne-like Ions -- Relativistic Quantum Chemistry and Spectroscopy of Pionic Atomic Systems: Hyperfine Structure -- Part III. Molecular Systems -- Low-Cost Generation of Optimal Molecular Orbitals for Multi-Reference CI Expansion: Natural Orbitals versus Rényi Entropy-Minimized Orbitals Provided by the Density-Matrix Renormalization Group -- Formally Exact Many-Body Perturbation Theory with Optimized Zeroth Approximation in Calculations of Spectral Parameters of Diatomic Molecules -- Complexes of Counterion-Trapped Molecules: Extreme Polarity, Rich IR-Activity, and Internal-Field Moderated Transformations -- Designing an Iron-Based Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation using Density Functional Theory -- Theoretical Investigation of Cl2, ClO and Cl2O Molecules -- Part IV. Biochemistry and Biophysics -- An Improved Fragmentation Modeling Aminoacids Under Ionizing Radiation. I. Threonine -- Computational Investigation of the Influence of the Acyl Group on the Reducing Abilities of Acylphloroglucinols -- Integrated in-Silico Drug Modeling for Viral Proteins. |
| Record Nr. | UNINA-9910865272903321 |
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Grabowski Ireneusz
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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AI in Drug Discovery : First International Workshop, AIDD 2024, Held in Conjunction with ICANN 2024, Lugano, Switzerland, September 19, 2024, Proceedings / / edited by Djork-Arné Clevert, Michael Wand, Kristína Malinovská, Jürgen Schmidhuber, Igor V. Tetko
| AI in Drug Discovery : First International Workshop, AIDD 2024, Held in Conjunction with ICANN 2024, Lugano, Switzerland, September 19, 2024, Proceedings / / edited by Djork-Arné Clevert, Michael Wand, Kristína Malinovská, Jürgen Schmidhuber, Igor V. Tetko |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (XXXVIII, 176 p. 50 illus., 49 illus. in color.) |
| Disciplina | 006.3 |
| Collana | Lecture Notes in Computer Science |
| Soggetto topico |
Artificial intelligence
Data mining Chemistry - Data processing Artificial Intelligence Data Mining and Knowledge Discovery Computational Chemistry |
| ISBN |
9783031723810
3031723813 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910890900403321 |
| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Anwendung der Hochtemperaturgasphasenwaage zur Untersuchung der Phasenbildung / / von Robert Heinemann
| Anwendung der Hochtemperaturgasphasenwaage zur Untersuchung der Phasenbildung / / von Robert Heinemann |
| Autore | Heinemann Robert |
| Edizione | [1st ed. 2017.] |
| Pubbl/distr/stampa | Wiesbaden : , : Springer Fachmedien Wiesbaden : , : Imprint : Springer Spektrum, , 2017 |
| Descrizione fisica | 1 online resource (XVII, 94 S. 70 Abb.) |
| Disciplina | 546 |
| Collana | BestMasters |
| Soggetto topico |
Chemistry, Inorganic
Chemistry, Physical and theoretical Chemistry - Data processing Inorganic Chemistry Physical Chemistry Computational Chemistry |
| ISBN | 3-658-16794-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | ger |
| Record Nr. | UNINA-9910158667803321 |
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Heinemann Robert
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| Wiesbaden : , : Springer Fachmedien Wiesbaden : , : Imprint : Springer Spektrum, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Atomic Switch : From Invention to Practical Use and Future Prospects / / edited by Masakazu Aono
| Atomic Switch : From Invention to Practical Use and Future Prospects / / edited by Masakazu Aono |
| Edizione | [1st ed. 2020.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 |
| Descrizione fisica | 1 online resource (XI, 266 p. 150 illus., 112 illus. in color.) |
| Disciplina | 542.85 |
| Collana | Advances in Atom and Single Molecule Machines |
| Soggetto topico |
Chemistry - Data processing
Microtechnology Microelectromechanical systems Electrochemistry Metals Physics Computational Chemistry Microsystems and MEMS Metals and Alloys Applied and Technical Physics |
| ISBN | 3-030-34875-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Invention and Development of the Atomic Switch -- Pathway to Atomic-Switch Based Programmable Logic -- Atom-Switch FPGA: Application for IoT Sensing System in Space -- An Evaluation of Single Event Effects by Heavy Ion Irradiation on Atom Switch ROM / FPGA -- Nanoscale Electrochemical Studies: How can we Use the Atomic Switch -- Atomistic Simulations for Understanding Microscopic Mechanism of Resistive Switches -- Development of Three-terminal Atomic Switches and Related Topics -- Solid-Polymer-Electrolyte-Based Atomic Switches -- Nanoionic Devices for Physical Property Tuning and Enhancement -- Artificial Synapses Realized by Atomic Switch Technology -- Atomic Switch Networks for Neuroarchitectonics: Past, Present, Future -- A List of Papers Related to the Atomic Switch. |
| Record Nr. | UNINA-9910410036103321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Chemometrics with R : Multivariate Data Analysis in the Natural and Life Sciences / / by Ron Wehrens
| Chemometrics with R : Multivariate Data Analysis in the Natural and Life Sciences / / by Ron Wehrens |
| Autore | Wehrens Ron |
| Edizione | [2nd ed. 2020.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2020 |
| Descrizione fisica | 1 online resource (XVI, 308 p. 111 illus., 82 illus. in color.) |
| Disciplina | 543.015195 |
| Collana | Use R! |
| Soggetto topico |
Biometry
Statistics Chemistry - Data processing Bioinformatics Biostatistics Statistics in Engineering, Physics, Computer Science, Chemistry and Earth Sciences Statistical Theory and Methods Computational Chemistry |
| ISBN | 3-662-62027-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction. - Data -- Preprocessing -- Principal Component Analysis -- Self-Organizing Maps. - Clustering -- Classification -- Multivariate Regression. - Validation -- Variable Selection -- Chemometric Applications. |
| Record Nr. | UNINA-9910484029503321 |
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Wehrens Ron
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| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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