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Computational Biology and Chemistry / / edited by Payam Behzadi and Nicola Bernabò
| Computational Biology and Chemistry / / edited by Payam Behzadi and Nicola Bernabò |
| Pubbl/distr/stampa | London, England : , : IntechOpen, , 2020 |
| Descrizione fisica | 1 online resource (150 pages) |
| Disciplina | 542 |
| Soggetto topico |
Computational biology
Cheminformatics Bioinformatics Computational chemistry |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910688336403321 |
| London, England : , : IntechOpen, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Computational chemistry : applications and new technologies / / edited by Ponnadurai Ramasami
| Computational chemistry : applications and new technologies / / edited by Ponnadurai Ramasami |
| Pubbl/distr/stampa | Berlin, Germany ; ; Boston, Massachusetts : , : Walter de Gruyter GmbH, , [2021] |
| Descrizione fisica | 1 online resource (XIV, 260 p.) |
| Disciplina | 541.0285 |
| Soggetto topico |
Chemistry - Data processing
Computational chemistry |
| ISBN |
1-5231-5443-8
3-11-068204-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Frontmatter -- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) -- Contents -- Corresponding authors -- 1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations -- 2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering -- 3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study -- 4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study -- 5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells -- 6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 -- 7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes -- 8 Review of research of nanocomposites based on graphene quantum dots -- 9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine -- 10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea -- 11 Computational studies of biologically active alkaloids of plant origin: an overview -- 12 Investigating the biological actions of some Schiff bases using density functional theory study -- 13 Molecular mechanics approaches for rational drug design: forcefields and solvation models -- Index |
| Record Nr. | UNINA-9910554256303321 |
| Berlin, Germany ; ; Boston, Massachusetts : , : Walter de Gruyter GmbH, , [2021] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Computed structures of polyimides model compounds / / H. Tai and D. H. Phillips
| Computed structures of polyimides model compounds / / H. Tai and D. H. Phillips |
| Autore | Tai H (Hsiang) |
| Pubbl/distr/stampa | Hampton, Virginia. : , : National Aeronautics and Space Administration, Langley Research Center, , June 1990 |
| Descrizione fisica | 1 online resource (97 pages) : illustrations |
| Collana | NASA technical memorandum |
| Soggetto topico |
Computational chemistry
Molecular structure Polyimides Synthesis (chemistry) |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910706229103321 |
Tai H (Hsiang)
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| Hampton, Virginia. : , : National Aeronautics and Space Administration, Langley Research Center, , June 1990 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Frontiers in computational chemistry . Volume 5 / / edited by Zaheer Ul-Haq & Angela K. Wilson
| Frontiers in computational chemistry . Volume 5 / / edited by Zaheer Ul-Haq & Angela K. Wilson |
| Pubbl/distr/stampa | Singapore : , : Bentham Books, , [2020] |
| Descrizione fisica | 1 online resource (273 pages) |
| Disciplina | 540 |
| Soggetto topico |
Chemistry
Computational chemistry |
| ISBN | 981-14-5779-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910794318503321 |
| Singapore : , : Bentham Books, , [2020] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Frontiers in computational chemistry . Volume 5 / / edited by Zaheer Ul-Haq & Angela K. Wilson
| Frontiers in computational chemistry . Volume 5 / / edited by Zaheer Ul-Haq & Angela K. Wilson |
| Pubbl/distr/stampa | Singapore : , : Bentham Books, , [2020] |
| Descrizione fisica | 1 online resource (273 pages) |
| Disciplina | 540 |
| Soggetto topico |
Chemistry
Computational chemistry |
| ISBN | 981-14-5779-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910820685703321 |
| Singapore : , : Bentham Books, , [2020] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Special Protein Molecules Computational Identification / / edited by Quan Zou
| Special Protein Molecules Computational Identification / / edited by Quan Zou |
| Pubbl/distr/stampa | Basel, Switzerland : , : MDPI - Multidisciplinary Digital Publishing Institute, , 2018 |
| Descrizione fisica | 1 online resource (308 pages) |
| Disciplina | 547.75 |
| Soggetto topico |
Computational chemistry
Proteins |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910597905503321 |
| Basel, Switzerland : , : MDPI - Multidisciplinary Digital Publishing Institute, , 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Theoretical and computational chemistry aspects / / edited by Ponnadurai Ramasami
| Theoretical and computational chemistry aspects / / edited by Ponnadurai Ramasami |
| Pubbl/distr/stampa | Berlin ; ; Boston : , : Walter de Gruyter GmbH, , [2021] |
| Descrizione fisica | 1 online resource (212 pages) |
| Disciplina | 541 |
| Collana | Chemical Sciences in the Focus |
| Soggetto topico |
Chemistry, Physical and theoretical
Computational chemistry |
| ISBN |
1-5231-4780-6
3-11-073976-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Intro -- Preface of the Book of Proceedings of the Virtual Conference on Chemistry and its Applications (VCCA-2020) -- Contents -- List of contributing authors -- 1 Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study -- 2 Effect of delocalization of nonbonding electron density on the stability of the M-C< -- sub> -- carbene< -- /sub> -- bond in main group metalimidazol- 2-ylidene complexes: a computational and structural database study -- 3 Educational components in the supervision of chemistry postgraduate students: experiences and reflections -- 4 Chemometric exploratory data analysis for patients with diabetes type 2 and diabetic complications -- 5 Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane -- 6 Theoretical investigation of the stability, reactivity, and the interaction of methylsubstituted peridinium-based ionic liquids -- 7 Chemical computational approaches for optimization of effective surfactants in enhanced oil recovery -- 8 Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory -- 9 Identification of potential histone deacetylase inhibitory biflavonoids from Garcinia kola (Guttiferae) using in silico protein-ligand interaction -- 10 Thermodynamics of the micellization of quaternary based cationic surfactants in triethanolamine-water media: a conductometry study -- Index. |
| Record Nr. | UNINA-9910554270603321 |
| Berlin ; ; Boston : , : Walter de Gruyter GmbH, , [2021] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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