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50 Years of Structure and Bonding – The Anniversary Volume / / edited by D. Michael P. Mingos
| 50 Years of Structure and Bonding – The Anniversary Volume / / edited by D. Michael P. Mingos |
| Edizione | [1st ed. 2017.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 |
| Descrizione fisica | 1 online resource (VIII, 347 p. 100 illus., 64 illus. in color.) |
| Disciplina | 546 |
| Collana | Structure and Bonding |
| Soggetto topico |
Inorganic chemistry
Physical chemistry Chemistry, Physical and theoretical Inorganic Chemistry Physical Chemistry Theoretical and Computational Chemistry |
| ISBN | 3-319-35138-9 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Fullerene Based Materials -- Single Molecule Magnets and Related Phenomena -- Photofunctional Transition Metal Complexes -- High Energy Density Materials -- Recognition of Anions -- Functional Phthalocyanine Molecular Materials -- Molecular Catalysis of Rare Earth Elements -- Electron Density and Chemical Bonding -- Molecular Design and Inorganic Biochemistry -- Optical Spectra and Chemical Bonding in Inorganic Compounds. |
| Record Nr. | UNINA-9910254048003321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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9th Congress on Electronic Structure: Principles and Applications (ESPA 2014) : A Conference Selection from Theoretical Chemistry Accounts / / edited by Manuel F. Ruiz-Lopez, Francisco J. Olivares del Valle
| 9th Congress on Electronic Structure: Principles and Applications (ESPA 2014) : A Conference Selection from Theoretical Chemistry Accounts / / edited by Manuel F. Ruiz-Lopez, Francisco J. Olivares del Valle |
| Edizione | [1st ed. 2016.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2016 |
| Descrizione fisica | 1 online resource (229 p.) |
| Disciplina | 540 |
| Collana | Highlights in theoretical chemistry |
| Soggetto topico |
Chemistry, Physical and theoretical
Atomic structure Molecular structure Physical chemistry Theoretical and Computational Chemistry Atomic/Molecular Structure and Spectra Physical Chemistry |
| ISBN | 3-662-49221-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; Preface to the ESPA-2014 special issue; AMOEBA force field parameterization of the azabenzenes; 1 Introduction; 2 Computational details; 2.1 Quantum calculations; 2.2 Force field; 2.2.1 The AMOEBA formalism; 2.2.2 Details of AMOEBA calculations; 2.3 Parameterization; 2.4 Atomic multipoles; 3 Force field validation and refinement of vdW parameters; 3.1 Bonded interactions, force constants, and vibrational frequencies; 3.2 Molecular multipoles and electrostatic potential; 3.3 Intermolecular interactions; 4 Conclusions; 5 Supporting information; References
Triplet-singlet gap in structurally flexible organic diradicals1 Introduction; 2 Model systems; 2.1 Computational approach; 3 Results and discussion; 3.1 Local minima, isomers and enantiomers; 3.2 Triplet-singlet gaps; 4 Conclusions; References; Separating nuclear spin isomers using a pump-dump laser scheme; 1 Introduction; 2 Methods; 3 Results and discussion; 3.1 Pump process; 3.2 Dump process; 4 Conclusion; References; Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor; 1 Introduction; 2 General formalism: spin partition of TPS tensor 3 Computational details4 Results and discussions; 4.1 Equally spaced hydrogen chains; 4.2 Dimerized chains; 4.2.1 Fixed-bond dimerized hydrogen chains; 4.2.2 Homothetic dimerized hydrogen chains; 4.3 Asymptotic behavior of the longitudinal position-spread tensors; 5 Conclusions; References; Invariant time-dependent exchange perturbation theory and its application to the particles collision problem; 1 Introduction; 2 Exchange perturbation theory (EPT), time-dependent perturbation; 3 Perturbation theory to the first order; 4 Perturbation theory to the second and higher orders 5 S-scattering and T-matrix elements6 Collisions with exchange of electrons; 7 Scattering of proton by lithium atom with electron exchange; 8 Conclusions; Appendix 1; Appendix 2; Appendix 3; References; On the definition of molecular dynamic magnetizability; 1 Introduction; 2 Electromagnetic multipole moment operators and the interaction Hamiltonian; 3 Induced electric dipole moment; 4 Induced magnetic dipole moment; 5 Change of response properties and equivalence conditions in a translation of coordinates; 5.1 Magnitude of origin-shift vectors 5.2 Translation of frequency-dependent response tensors6 Variation of frequency-dependent moments in acoordinate translation; 7 Orders of magnitude; 8 Concluding remarks; References; Toward (car)borane-based molecular magnets; 1 Introduction; 1.1 The theoretical models; 1.1.1 Two magnetic sites system; 1.1.2 Three magnetic sites systems; 1.1.3 Four magnetic sites system; 2 Results and discussion; 3 Concluding remarks; References; Theoretical analysis of vibrational modes in uranyl aquo chloro complexes; 1 Introduction; 2 Computational aspects; 3 Results and discussion; 4 Conclusions References |
| Record Nr. | UNINA-9910254055303321 |
| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Acoustic Cavitation and Bubble Dynamics / / by Kyuichi Yasui
| Acoustic Cavitation and Bubble Dynamics / / by Kyuichi Yasui |
| Autore | Yasui Kyuichi |
| Edizione | [1st ed. 2018.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2018 |
| Descrizione fisica | 1 online resource (VIII, 124 p. 84 illus.) |
| Disciplina | 530.4275 |
| Collana | Ultrasound and Sonochemistry |
| Soggetto topico |
Chemometrics
Chemistry, Physical and theoretical Acoustics Fluid mechanics Math. Applications in Chemistry Theoretical and Computational Chemistry Engineering Fluid Dynamics |
| ISBN | 3-319-68237-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Acoustic Cavitation -- Bubble Dynamics -- Unsolved Problems. |
| Record Nr. | UNINA-9910298589103321 |
Yasui Kyuichi
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advance in Structural Bioinformatics / / edited by Dongqing Wei, Qin Xu, Tangzhen Zhao, Hao Dai
| Advance in Structural Bioinformatics / / edited by Dongqing Wei, Qin Xu, Tangzhen Zhao, Hao Dai |
| Edizione | [1st ed. 2015.] |
| Pubbl/distr/stampa | Dordrecht : , : Springer Netherlands : , : Imprint : Springer, , 2015 |
| Descrizione fisica | 1 online resource (380 p.) |
| Disciplina | 572 |
| Collana | Advances in Experimental Medicine and Biology |
| Soggetto topico |
Bioinformatics
Molecular biology Enzymology Chemistry, Physical and theoretical Computational Biology/Bioinformatics Molecular Medicine Theoretical and Computational Chemistry |
| ISBN | 94-017-9245-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction to Structural Bioinformatics -- Modeling and Structure Determination -- The Structure Prediction of Biological Macromolecules -- The Biological Macromolecules in Computational Biology -- The Functional Analysis of Biological Macromolecules -- The Structure-Based Drug Design. |
| Record Nr. | UNINA-9910298290103321 |
| Dordrecht : , : Springer Netherlands : , : Imprint : Springer, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advanced Computing in Industrial Mathematics : 11th Annual Meeting of the Bulgarian Section of SIAM December 20-22, 2016, Sofia, Bulgaria. Revised Selected Papers / / edited by Krassimir Georgiev, Michail Todorov, Ivan Georgiev
| Advanced Computing in Industrial Mathematics : 11th Annual Meeting of the Bulgarian Section of SIAM December 20-22, 2016, Sofia, Bulgaria. Revised Selected Papers / / edited by Krassimir Georgiev, Michail Todorov, Ivan Georgiev |
| Edizione | [1st ed. 2018.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2018 |
| Descrizione fisica | 1 online resource (VIII, 227 p. 61 illus., 42 illus. in color.) |
| Disciplina | 510 |
| Collana | Studies in Computational Intelligence |
| Soggetto topico |
Computational intelligence
Artificial intelligence Mathematical models Chemistry, Physical and theoretical Computational Intelligence Artificial Intelligence Mathematical Modeling and Industrial Mathematics Theoretical and Computational Chemistry |
| ISBN | 3-319-65530-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Local Perturbation Analysis Of The Stochastic Matrix Riccati Equation With Applications In Finance -- An Embedded Compact Scheme For Biharmonic Problems In Irregular Domains -- Ant Colony Optimization Algorithm For 1D Cutting Stock Problem -- 2D Optimal Cutting Problem -- Error Estimate In The Iterative Numerical Method For Two-Dimensional Nonlinear Hammerstein-Fredholm Fuzzy Functional Integral Equations -- Noise Removal And Feature Extraction Of 2D CT Radiographic Images -- Representation Of Civilians And Police Officers By Generalized Nets For Describing Software Agents In The Case Of Protest -- Comparison Of NDT Techniques For Elastic Modulus Determination Of Laminated Composites -- Integer Codes For Flash Memories -- On The Strong Asymptotics Of Rows Of The Pade Table -- Total Phosphorus Removal In Horizontal Subsurface Flow Constructed Wetlands: A Computational Investigation For The Optimal Adsorption Model -- Some Results Involving Euler-Type Integrals And Dilogarithm Values -- Nonlinear Evolution Equation For Propagation Of Waves In An Artery With An Aneurysm: An Exact Solution Obtained By The Modified Method Of Simplest Equation -- Modelling Of Light Mg And Al Based Alloys As "In Situ" Composites -- Asymptotic Study Of The Nonlinear Velocity Problem For The Oscillatory Non-Newtonian Flow In A Straight Channel -- Competition For Resources And Space Contributes To The Emergence Of Drug Resistance In Cancer -- Efficient Error Based Metrics For Fuzzy-Neural Network Performance Evaluation -- Box Model Of Migration In Channels Of Migration Networks -- Modified Coordinates In Dynamics Simulation Of Multibody Systems With Elastic Bodies. |
| Record Nr. | UNINA-9910299880403321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advanced Computing in Industrial Mathematics : Revised Selected Papers of the 10th Annual Meeting of the Bulgarian Section of SIAM December 21-22, 2015, Sofia, Bulgaria / / edited by Krassimir Georgiev, Michail Todorov, Ivan Georgiev
| Advanced Computing in Industrial Mathematics : Revised Selected Papers of the 10th Annual Meeting of the Bulgarian Section of SIAM December 21-22, 2015, Sofia, Bulgaria / / edited by Krassimir Georgiev, Michail Todorov, Ivan Georgiev |
| Edizione | [1st ed. 2017.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 |
| Descrizione fisica | 1 online resource (VIII, 262 p. 77 illus., 47 illus. in color.) |
| Disciplina | 510 |
| Collana | Studies in Computational Intelligence |
| Soggetto topico |
Computational intelligence
Artificial intelligence Mathematical models Chemistry, Physical and theoretical Computational Intelligence Artificial Intelligence Mathematical Modeling and Industrial Mathematics Theoretical and Computational Chemistry |
| ISBN | 3-319-49544-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Factorizations in Special Relativity and Quantum Scattering on the Line -- Decision Support Tool in the project LANDSLIDE -- Generalized Nets as a Tool for Modelling of Railway Networks -- On nonlocal models of Kulish-Sklyanin type and generalized Fourier transforms -- Standing waves in systems of perturbed Sine-Gordon equations -- Stability Analysis of an Inflation of Internally-pressurized Hyperelastic Spherical Membranes Connected to Aneurysm Progression -- New Bounds for Probability of Error of Coded and Uncoded TQAM in AWGN Channel -- Construction of multistage scenario tree for insurance activity -- Microphone Array for Non-Contact Monitoring of Rolling Bearings -- Geothermal Effects for BOD Removal in Horizontal Subsurface Flow Constructed Wetlands: A Numerical Approach -- Further Results of Mean-Value Type in mat hbbC and R -- Computer Aided Modeling of Ultrasonic Surface Waves Propagation in Materials with Gradient of Properties -- InterCriteria Analysis of Simple Genetic Algorithms Performance -- Interval Algebraic Approach to Equilibrium Equations in Mechanics -- InterCriteria Analysis of Relations between Model Parameters Estimates and ACO Performance -- Newtonian and Non-Newtonian Pulsatile Blood Flow in Arteries with Model Aneurysms -- Reduced Rule-Base Fuzzy-Neural Networks -- Accuracy of linear craniometric measurements obtained from laser scanning created 3D models of dry skulls -- Equivalence of Models of Freeze-Drying -- Comparing Bezier curves and surfaces for coincidence -- Spectral theory of sl(3, C) auxiliary linear problem with Z2 × Z2 × Z2 reduction of Mikhailov type. |
| Record Nr. | UNINA-9910254163803321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advanced Undergraduate Quantum Mechanics : Methods and Applications / / by Lev I. Deych
| Advanced Undergraduate Quantum Mechanics : Methods and Applications / / by Lev I. Deych |
| Autore | Deych Lev I |
| Edizione | [1st ed. 2018.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2018 |
| Descrizione fisica | 1 online resource (XIX, 610 p. 50 illus., 26 illus. in color.) |
| Disciplina | 530.12 |
| Soggetto topico |
Quantum physics
Mathematical physics Quantum optics Physics Chemistry, Physical and theoretical Applied mathematics Engineering mathematics Quantum Physics Mathematical Applications in the Physical Sciences Quantum Optics Mathematical Methods in Physics Theoretical and Computational Chemistry Mathematical and Computational Engineering |
| ISBN | 3-319-71550-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Dedication -- Preface -- Part I Language and Formalism of Quantum Mechanics -- 1 Introduction -- 2 Quantum States -- 3 Observables and Operators -- 4 Unitary Operators and Quantum Dynamics -- 5 Representations of Vectors and Operators -- Part II Quantum Models -- 6 One-Dimensional Models -- 7 Harmonic Oscillator Models -- 8 Hydrogen Atom -- 9 Spin 1/2 -- 10 Two-Level System in a Periodic External Field -- 11 Non-Interacting Many-Particle Systems -- Part III Quantum Phenomena and Methods -- 12 Resonant Tunneling -- 13 Peturbation Theory for Stationary States: Stark Effect and Polarization of Atoms -- 14 Fine Structure of the Hydrogen Spectra and Zeeman Effect -- 15 Emission and Absorption of Light -- 16 Free Electrons in Uniform Magnetic Field: Landau Levels and Quantum Hall Effect -- Index. |
| Record Nr. | UNINA-9910300555503321 |
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Deych Lev I
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in Computational Toxicology : Methodologies and Applications in Regulatory Science / / edited by Huixiao Hong
| Advances in Computational Toxicology : Methodologies and Applications in Regulatory Science / / edited by Huixiao Hong |
| Edizione | [1st ed. 2019.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2019 |
| Descrizione fisica | 1 online resource (416 pages) |
| Disciplina | 025.066159 |
| Collana | Challenges and Advances in Computational Chemistry and Physics |
| Soggetto topico |
Chemoinformatics
Pharmacology Bioinformatics Computational biology Chemistry, Physical and theoretical Bioinformatics Computer Applications in Chemistry Pharmacology/Toxicology Computer Appl. in Life Sciences Theoretical and Computational Chemistry Computational Biology/Bioinformatics |
| ISBN |
3-030-16443-8
9783030164430 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Computational Toxicology Promotes Regulatory Science -- Tasks, Major Challenges and Emerging Modelling Methods for Computational Toxicology -- Xenobiotic Metabolism by Cytochrome P450s: Insights Gained from Molecular Simulations -- Applications of Molecular Modeling to Probe the Mechanism of Endocrine Disruptor Action -- Mixture Toxicity -- Towards reproducible in silico practice via OpenTox -- Combining Machine Learning and Multilayer Networks for Toxicity Prediction -- Matrix and tensor factorization for toxicity modelling -- Network-based In Silico Assessment of Drug Cardiotoxicity -- Mode-of-action-guided chemical toxicity prediction: A novel in silico approach for predictive toxicology -- Machine learning methods for toxicity analysis -- Predictive modeling of Tox21 data -- The NTP DrugMatrix Toxicogenomics Database and Analysis Tool -- Applications of Computational Toxicology for Risk Assessment of Food Ingredients and Indirect Food Additives -- In silico prediction of the point of departure (POD) with high throughput data -- The application of topic modeling on drug safety signal detection and analysis -- Molecular dynamics simulations and applications in computational toxicology -- Computational modeling for prediction of drug-induced liver injury in humans -- Genomics in vitro to in vivo extrapolation (GIVIVE) for drug safety evaluation. |
| Record Nr. | UNINA-9910337929603321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in QSAR Modeling : Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences / / edited by Kunal Roy
| Advances in QSAR Modeling : Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences / / edited by Kunal Roy |
| Edizione | [1st ed. 2017.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 |
| Descrizione fisica | 1 online resource (X, 555 p. 132 illus., 71 illus. in color.) |
| Disciplina | 615.19 |
| Collana | Challenges and Advances in Computational Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Pharmaceutical technology Environmental chemistry Food—Biotechnology Medicinal chemistry Agriculture Theoretical and Computational Chemistry Pharmaceutical Sciences/Technology Environmental Chemistry Food Science Medicinal Chemistry |
| ISBN | 3-319-56850-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Performance parameters and validation practices in QSAR modeling -- Towards interpretable QSAR models -- The use of topological indices in QSAR and QSPR modeling -- The Maximum Common Substructure (MCS) search as a new tool for SAR and QSAR -- The universal approach for structural and physico-chemical interpretation of QSAR/QSPR models -- Generative Topographic Mapping approach -- Monte Carlo methods for solution of tasks in Environmental Sciences -- QSAR in Environmental Research -- QSAR applications for environmental chemical prioritization: Biotransformation of chemicals -- QSAR modeling in environmental risk assessment: application to the prediction of pesticide toxicity -- Counter propagation artificial neural network (CP ANN) models for prediction of carcinogenicity of non congeneric chemicals for regulatory uses -- Strategy for identification of critical nanomaterials properties linked to biological impacts: interlinking of experimental and computational approaches -- QSAR/QSPR modeling in the design of drug candidates with balanced pharmacodynamics and pharmacokinetic properties -- Molecular modeling of food chemicals as potential bioactive compounds -- On application QSARs in Food and Agricultural Sciences: History and Recent Developments. |
| Record Nr. | UNINA-9910254144703321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXIII (Kruger Park, South Africa, September 2018) / / edited by Liliana Mammino, Davide Ceresoli, Jean Maruani, Erkki Brändas
| Advances in Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXIII (Kruger Park, South Africa, September 2018) / / edited by Liliana Mammino, Davide Ceresoli, Jean Maruani, Erkki Brändas |
| Edizione | [1st ed. 2020.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 |
| Descrizione fisica | 1 online resource (XVI, 469 p.) |
| Disciplina | 541.28 |
| Collana | Progress in Theoretical Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Atomic structure Molecular structure Bioinformatics Computational biology Quantum physics Theoretical and Computational Chemistry Atomic/Molecular Structure and Spectra Computer Appl. in Life Sciences Quantum Physics |
| ISBN | 3-030-34941-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part 1: Exotic Atomic Systems -- Chapter 1. Advanced Relativistic Energy Approach in the Spectroscopy of Auto-ionization States of Multi-electron Atomic Systems (Alexander V. Glushkov ) -- Chapter 2. Relativistic Quantum Chemistry and Spectroscopy of Kaonic Atomic Systems with Accounting for Radiative and Strong Interaction Effects(O. Yu. Khetselius, V. B. Ternovsky, Y.V. Dubrovskaya, I.N. Serga,and A. A. Svinarenko) -- Chapter 3. Spectroscopy of Rydberg Atomic Systems in a Black-Body Radiation Field (Valentin B. Ternovsky, Alexander V. Glushkov, Anna A. Kuznetsova, and Andrey V. Tsudik) -- Chapter 4. Hyperfine and Electroweak Interactions in Heavy Finite Fermi Systems and Parity Non-conservation Effect(Olga Yu. Khetselius, Alexander V. Glushkov, Eugeny Ternovsky,Vasily V. Buyadzhi, and Aleksii L. Mykhailov ) -- Part 2: Clusters and Molecules Interactions -- Chapter 5.Quantum Study of Helium Clusters Doped with Electronically Excited Li, Na, K and Rb Atoms (David Dell’Angelo). – Chapter 6. A Quantum Chemical Approach for the Characterization of the Interaction Potential of Propylene Oxide with Rare-Gas Atoms (He, Ne, Ar)(Partricia R. P. Barreto, Ana Claudia P. S. Cruz, Henrique O. Euclides, Alessandra F. Albernaz, Federico Palazzetti, and Fernando Pirani) -- Chapter 7. A Theoretical Study on the Reaction between Chloroacetic Acid and Thiourea(Mwadham M. Kabanda and Kgalaletso P. Otukile ) -- Chapter 8. Density Functional Theory Studies of Ruthenium (N3) Dye Adsorbed on a TiO2 Brookite Nanocluster for Application to Dye Sensitized Solar Cells (I. F. Elegbeleye, N. E. Maluta, and R. R. Maphanga) -- Part 3: Biochemistry and Biophysics -- Chapter 9. Complexes of Furonewguinone-B with a Cu2+ Ion. A DFT Study (Liliana Mammino) -- Chapter 10. Computational Study of Shuangancistrotectorine-A: A Naphthyliso-quinoline Alkaloid with Antimalarial Activity(Mireille Bilonda and Liliana Mammino) -- Chapter 11. Ab initio and DFT Computational Study of Myristinin-A and a Structurally Related Molecule(Neani Tshilande and Liliana Mammino) -- Chapter 12.Current Problems in Computer Simulation of Variability of the Three-Dimensional Structure of DNA( V. Poltev, V.M. Anisimov1, V. Dominguez, A. Deriabina, E. Gonzalez, D. Garcia, V. Vázquez-Báez, F. Rivas) -- Part 4: Fundamental Theory -- Chapter 13. Efficient ‘Middle’ Thermostat Scheme for the Quantum / Classical Canonical Ensemble via Molecular Dynamics (Xinzijian Liu, Kangyu Yan, and Jian Liu) -- Chapter 14. Megascopic Quantum Phenomena: A Critical Study of Physical Interpretations (Michal Crvek) -- Chapter 15. Is Abiogenesis Supported by the Second Law of Thermodynamics? (Erkki J. Brändas) -- Chapter 16. Can Quantum Theory Concepts Shed Light on Biological Evolution Processes? (Jean Maruani). |
| Record Nr. | UNINA-9910380724803321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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