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Current Trends in Computational Modeling for Drug Discovery / / edited by Supratik Kar, Jerzy Leszczynski
| Current Trends in Computational Modeling for Drug Discovery / / edited by Supratik Kar, Jerzy Leszczynski |
| Autore | Kar Supratik |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (311 pages) |
| Disciplina |
541.2
615.19 |
| Altri autori (Persone) | LeszczynskiJerzy |
| Collana | Challenges and Advances in Computational Chemistry and Physics |
| Soggetto topico |
Drugs—Design
Molecules—Models Chemistry—Data processing Pharmaceutical chemistry Pharmacology Structure-Based Drug Design Molecular Modelling Computational Chemistry Medicinal Chemistry |
| ISBN | 3-031-33871-5 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | SBDD and its challenges -- In silico discovery of class IIb HDAC inhibitors: The state of art -- Role of computational modelling in drug discovery for Alzheimer’s disease -- Computational Modeling in the Development of Antiviral Agents -- Targeted computational approaches to identify potential inhibitors for Nipah virus -- Role of Computational Modelling in Drug Discovery for HIV -- Recent insight of the emerging severe fever with thrombocytopenia syndrome virus: drug discovery, therapeutic options, and limitations -- Computational toxicological aspects in drug design and discovery, screening adverse effects -- Read-Across and RASAR tools from the DTC Laboratory -- Databases for Drug Discovery and Development. |
| Record Nr. | UNINA-9910734828903321 |
Kar Supratik
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Emerging Materials and Environment / / edited by Manoj Shukla, Elizabeth Ferguson, Jerzy Leszczynski
| Emerging Materials and Environment / / edited by Manoj Shukla, Elizabeth Ferguson, Jerzy Leszczynski |
| Autore | Shukla Manoj |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (331 pages) |
| Disciplina | 620.11 |
| Altri autori (Persone) |
FergusonElizabeth
LeszczynskiJerzy |
| Collana | Challenges and Advances in Computational Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Materials science Environmental chemistry Microtechnology Microelectromechanical systems Theoretical Chemistry Materials Science Environmental Chemistry Microsystems and MEMS |
| ISBN | 3-031-39470-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Emerging Materials and Environment: A Brief Introduction -- A Generalized Force-Modified Potential Energy Surface (G-FMPES) for Mechanochemical Simulations -- Chemometric Modeling of Emerging Materials for the Removal of Environmental Pollutants -- Ionic Liquids and Halloysite Nanotubes: Emerging Environmental chemicals of concern -- New frontiers for heterostructured nanocomposites with interfacial functionalities synthesized via laser ablation synthesis in solution (LASiS) -- Recent mechanistic insights into some enzyme mimetic functions of ceria -- Emerging 2D Materials Based Nanoarchitecture for Water Purification -- Emergent Materials and Processes for Efficient Environmental Per- and Polyfluoroalkyl Substances Containment -- Life Cycle Considerations for Per- and Polyfluoroalkyl Substances (PFASs) and the Evolution of Society’s Perspective on Their Usage. |
| Record Nr. | UNINA-9910760294503321 |
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Shukla Manoj
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Energetic Materials : From Cradle to Grave / / edited by Manoj K. Shukla, Veera M. Boddu, Jeffery A. Steevens, Reddy Damavarapu, Jerzy Leszczynski
| Energetic Materials : From Cradle to Grave / / edited by Manoj K. Shukla, Veera M. Boddu, Jeffery A. Steevens, Reddy Damavarapu, Jerzy Leszczynski |
| Edizione | [1st ed. 2017.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 |
| Descrizione fisica | 1 online resource (VIII, 482 p. 191 illus., 49 illus. in color.) |
| Disciplina | 662.2 |
| Collana | Challenges and Advances in Computational Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Materials science System safety Environmental monitoring Theoretical and Computational Chemistry Characterization and Evaluation of Materials Security Science and Technology Monitoring/Environmental Analysis |
| ISBN | 3-319-59208-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Historical Account of Energetic Materials – Past, Present and Future -- Munitions Safety and Modern Approach -- Synthesis of Energetic Materials.-Bottom Up and Top Down Approaches to Assessment and Decision Support for Energetic Materials -- Design of Energetics and Munitions for Demilitarization.-Scaling of Energetic Compounds – From Laboratory to Industry -- Quantum Mechanical Calculations of Structures and Properties of Energetic Compounds -- Multiscale Modeling of Energetic materials -- Nanoenergetic – Present and Future Direction -- Energetic Properties of High Performance Energetic Material System -- High Pressure Phenomena in Energetic Materials -- Life-Cycle Analysis of Energetic Compounds -- Environmental Consequences of Energetic Compounds -- Fate and Transport of Energetic Materials Release and Exposure of Energetic Compounds -- Energetic Material Induced Environmental Toxicity -- QSAR Approach Predicting Environmental Toxicity of Explosive Compounds -- Hydrolysis of Explosive Compounds -- Photodegradation of Explosive Compounds -- Environmental Remediation of Contamination due to Energetic Compounds. |
| Record Nr. | UNINA-9910254148303321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Handbook of Computational Chemistry [[electronic resource] /] / edited by Jerzy Leszczynski
| Handbook of Computational Chemistry [[electronic resource] /] / edited by Jerzy Leszczynski |
| Pubbl/distr/stampa | Dordrecht : , : Springer Netherlands : , : Imprint : Springer, , 2020 |
| Descrizione fisica | 1 online resource (XX, 1430 p.) |
| Disciplina | 541.2 |
| Soggetto topico | Chemistry - Mathematics |
| ISBN | 94-007-6169-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910349520103321 |
| Dordrecht : , : Springer Netherlands : , : Imprint : Springer, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Handbook of Computational Chemistry [[electronic resource] /] / edited by Jerzy Leszczynski
| Handbook of Computational Chemistry [[electronic resource] /] / edited by Jerzy Leszczynski |
| Edizione | [1st ed. 2012.] |
| Pubbl/distr/stampa | Dordrecht : , : Springer Netherlands : , : Imprint : Springer, , 2012 |
| Descrizione fisica | 1 online resource (eReference.) |
| Disciplina | 541.2 |
| Collana |
Springer reference Handbook of computational chemistry
Springer reference |
| Soggetto topico | Chemistry - Mathematics |
| ISBN | 94-007-0711-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Volume 1: 1. From quantum theory to computational chemistry: a brief account of development / Lucjan Piela -- 2. The position of the clamped nuclei electronic Hamiltonian in quantum mechanics / Brian Sutcliffe, R. Guy Woolley -- 3. Remarks on wave function theory and methods / Dariusz Kędziera, Anna Kaczmarek-Kędziera -- 4. Directions for use of density functional theory: a short instruction manual for chemists / Heiko Jacobsen, Luigi Cavallo -- 5. Introduction to response theory / Thomas Bondo Pedersen -- 6. Intermolecular interactions / Alston J. Misquitta -- 7. Molecular dynamics simulation: from "ab initio" to "coarse grained" / Chris Lorenz, Nikos L. Doltsinis -- 8. Statistical mechanics of force-induced transitions of biopolymers / Sanjay Kumar -- 9. Molecular mechanics: methods and applications / Valeri Poltev -- 10. Molecular structure and vibrational spectra / Jon Baker -- 11. Molecular electric, magnetic, and optical properties / Michał Jaszuński, Antonio Rizzo, Kenneth Ruud -- 12. Weak intermolecular interactions: a supermolecular approach / Mark Waller, Stefan Grimme -- 13. Chemical reactions: thermochemical calculations / John D. Watts -- 14. Calculation of excited states: molecular photophysics and photochemistry on display / Luis Serrano-Andrés, Juan José Serrano-Pérez -- 15. Solvent effects in quantum chemistry / Gerald Monard, Jean-Louis Rivail -- 16. Auxiliary density functional theory: from molecules to nanostructures / Patrizia Calaminci, Victor-Daniel Domínguez-Soria, Roberto Flores-Moreno, Gabriel Ulises Gamboa-Martínez, Gerald Geudtner, Annick Goursot, Dennis R. Salahub, Andreas M. Köster -- 17. Guide to programs for non-relativistic quantum chemistry calculations / Tao Zeng, Mariusz Klobukowski -- Volume 2: 18. Functional nanostructures and nanocomposites-numerical modeling approach and experiment / Malgorzata Makowska-Janusik, Abdel-Hadi Kassiba -- 19. Structures and stability of fullerenes, metallofullerenes, and their derivatives / Alexey A. Popov -- 20. Structures and electric properties of semiconductor clusters / Panaghiotis Karamanis -- 21. Structures, energetics, and spectroscopic fingerprints of water clusters n=2-24 / Soohaeng Yoo, Sotiris S. Xantheas -- 22. Fundamental structural, electronic, and chemical properties of carbon nanostructures: graphene, fullernes, carbon nanotubes, and their derivatives / Tandabany C. Dinadayalane, Jerzy Leszczynski -- 23. Optical properties of quantum dot naon-composite materials studied by solid-state theory calculations / Ying Fu, Hans Ågren -- 24. Modeling of quasi-one-dimensional carbon nanostructures with density functional theory / Veronica Barone, Oded Hod, Juan E. Peralta -- 25. Variation of the surface to bulk contribution to cluster properties / Antonis N. Andriotis, Zacharias G. Fthenakis, Madhu Menon -- 26. Theoretical studies of structural and electronic properties of clusters / Michael Springborg -- 27. Modeling of nanostructures / Hande Toffoli, Sakir Erkoç, Daniele Toffoli -- Volume 3: 28. Quantum cluster theory for the polarizable continuum model (PCM) / Robertao Cammi, Jacopo Tomasi -- 29. Spin-orbit coupling in enzymatic reactions and the role of spin in Biochemistry / B.F. Minaev, V.O. Minaeva, Hans Ågreb -- 30. Protein modeling / G. Náray-Szabó, A. Perczel, A. Láng -- 31. Applications of computational methods to simulations of proteins dynamics / Wieslaw Nowak -- 32. Molecular dynamics and advanced sampling simulations of nucleic acids / Jeremy Curuksu, Srinivasaraghavan Kannan, Martin Zacharias -- 33. Model systems for dynamics of [pi]-conjugated biomolecules in excited states / Mario Barbatti, Matthias Ruckenbauer, Jaroslaw J. Szymczak, Bernhard Sellner, Mario Vazdar, Ivana Antol, Mirjana Eckert-Maksić, Hans Lischka -- 34. Low-energy electron (LEE)-induced DNA damage: theoretical approaches to modeling experiment / Anil Kumar, Michael D. Sevilla -- 35. Computational modeling of DNA and RNA fragments / Jiří Šponer, Manoj K. Shukla, Jerzy Leszczynski -- 36. Metal interactions with nucleobases, base pairs, and oligomer sequences; computational approach / Jaroslav V. Burda, Jiří Šponer, Jerzy Leszczynski -- 37. Predictive QSAR modeling: methods and applications in drug discovery and chemical risk assessment / Alexander Golbraikh, Xiang Simon Wang, Hao Zhu, Alexander Tropsha -- 38. Quantitative structure-activity relationships of antimicrobial compounds / F.P. Maguna, N.B. Okulik, Eduardo A. Castro -- 39. Ab initio investigation of photochemical reaction mechanisms: from isolated molecules to complex environments / Igor Schapiro, Patrick Zakhia El-khoury, Massimo Olivucci. |
| Record Nr. | UNINA-9910483633503321 |
| Dordrecht : , : Springer Netherlands : , : Imprint : Springer, , 2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Practical Aspects of Computational Chemistry III / / edited by Jerzy Leszczynski, Manoj K. Shukla
| Practical Aspects of Computational Chemistry III / / edited by Jerzy Leszczynski, Manoj K. Shukla |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | New York, NY : , : Springer US : , : Imprint : Springer, , 2014 |
| Descrizione fisica | 1 online resource (440 p.) |
| Disciplina |
530.1
54 541.2 542.85 |
| Soggetto topico |
Chemistry, Physical and theoretical
Mathematical physics Nanotechnology Bioinformatics Computational biology Theoretical and Computational Chemistry Theoretical, Mathematical and Computational Physics Computer Appl. in Life Sciences |
| ISBN | 1-4899-7445-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | The Scanning Tunneling Microscopy of Adsorbed Molecules on Semiconductors: Some Theoretical Answers to the Experimental Observations - Ph. Sonnet and D. Riedel -- Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles - Volodymyr Ivashchenko, Stan Veprek, Patrice Turchi, Jerzy Leszczynski -- Investigating Complex Surface Phenomena using Density Functional Theory - Raghani Pushpa -- Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n = 1 – 20 - Pham Vu Nhat, Jerzy Leszczynski, and Minh Tho Nguyen -- Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T8 ,T10, T12–POSS) Cages with Atomic and Ionic Lithium Species - Habib U. Rehman and Steven R. Gwaltney -- Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length - Frank Hagelberg, Jianhua Wu, Anahita Ayasoufi, Jerzy Leszczynski -- Modelability Criteria: Statistical Characteristics Estimating Feasibility to Build Predictive QSAR Models for a Dataset - Alexander Golbraikh, Denis Fourches, Alexander Sedykh, Eugene Muratov, Inta Liepina, Alexander Tropsha -- A Combination of the Sequential QM/MM and the Free Energy Gradient Methodologies with Applications - H.C. Georg, T. S. Fernandes, S. Canuto, N.Takenaka, Y.Kitamura, and M. Nagaoka -- A Physics Based Hydrologic Modeling Approach to Simulate Non-point Source Pollution for the Purposes of Calculating TMDLs and Designing Abatement Measures - Nawa Raj Pradhan, Charles W. Downer, Billy E. Johnson -- Advances in In Silico Research on Nerve Agents - Devashis Majumdar, Szczepan Roszak, Jing Wang, Tandabany C. Dinadayalane, Bakhtiyor Rasulev, Henry Pinto and Jerzy Leszczynski -- Valence Anions of DNA-Related Systems in the Gas Phase. Computational and Anion Photoelectron spectroscopy Studies - Piotr Storoniak, Haopeng Wang, Yeon Jae Ko, Xiang Li, Sarah T. Stokes, Soren Eustis, Kit H. Bowen, and Janusz Rak -- Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes - Jing Wang, Jiande Gu and Jerzy Leszczynski. |
| Record Nr. | UNINA-9910298463003321 |
| New York, NY : , : Springer US : , : Imprint : Springer, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Practical Aspects of Computational Chemistry IV / / edited by Jerzy Leszczynski, Manoj K. Shukla
| Practical Aspects of Computational Chemistry IV / / edited by Jerzy Leszczynski, Manoj K. Shukla |
| Edizione | [1st ed. 2016.] |
| Pubbl/distr/stampa | New York, NY : , : Springer US : , : Imprint : Springer, , 2016 |
| Descrizione fisica | 1 online resource (400 p.) |
| Disciplina | 540 |
| Soggetto topico |
Chemistry, Physical and theoretical
Materials—Surfaces Thin films Physical chemistry Theoretical and Computational Chemistry Surfaces and Interfaces, Thin Films Physical Chemistry |
| ISBN | 1-4899-7699-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Relativistic Effects and Quantum Electrodynamics in Chemistry -- How Can One Locate the Global Energy Minimum for Hydrogen-bonded Clusters? -- Optical Parameters of p-Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster Theory -- A Critical Look at Methods for Calculating Charge Transfer Couplings Fast and Accurately -- Methods for Computing ro-Vibrational Energy Levels -- Effectively Unpaired Electrons for Singlet States: from Diatomics to Graphene Nanoclusters.-Assembly of Carbon-based Nanodevices -- Computational Mechanochemistry -- Hydrogen Bond and Other Lewis Acid – Lewis Base Interactions – Mechanisms of Formation -- Iodine Contained Drugs: Complexes of Molecular Iodine and Tri-iodide with Bioorganic Ligands and Lithium Halogenides in Aqueous Solutions -- Detailed Atomistic Modeling of Si(110) Passivation by Atomic Layer Deposition of Al2O3 -- Development of the Latest Tools for Building up “Nano-QSAR”: Quantitative Features - Property / Activity Relationships (QFPRs/QFARs). |
| Record Nr. | UNINA-9910254025503321 |
| New York, NY : , : Springer US : , : Imprint : Springer, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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