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Advances in chemical physics . Volume 121 / / Ilya Prigogine, Stuart A. Rice
| Advances in chemical physics . Volume 121 / / Ilya Prigogine, Stuart A. Rice |
| Autore | Prigogine Ilya |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, NY : , : John Wiley & Sons, Inc., , [2002] |
| Descrizione fisica | 1 online resource (551 p.) |
| Disciplina | 541.0285 |
| Collana | Advances in chemical physics |
| Soggetto topico |
Chemistry, Physical and theoretical - Data processing
Chemistry, Physical and theoretical - Mathematical models |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-36793-8
9786610367931 0-470-34134-3 0-471-61967-1 0-471-26431-8 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
ADVANCES IN CHEMICAL PHYSICS VOLUME 121; EDITORIAL BOARD; CONTRIBUTORS TO VOLUME 121; INTRODUCTION; CONTENTS; ULTRAFAST DYNAMICS AND SPECTROSCOPY OF BACTERIAL PHOTOSYNTHETIC REACTION CENTERS; POLYMER MELTS AT SOLID SURFACES; MORPHOLOGY OF SURFACES IN MESOSCOPIC POLYMERS, SURFACTANTS, ELECTRONS, OR REACTION-DIFFUSION SYSTEMS: METHODS, SIMULATIONS, AND MEASUREMENTS; INFRARED LINESHAPES OF WEAK HYDROGEN BONDS: RECENT QUANTUM DEVELOPMENTS; TWO-CENTER EFFECTS IN IONIZATION BY ION-IMPACT IN HEAVY-PARTICLE COLLISIONS
EVOLUTION TIMES OF PROBABILITY DISTRIBUTIONS AND AVERAGES-EXACT SOLUTIONS OF THE KRAMERS' PROBLEMAB INITIO QUANTUM MOLECULAR DYNAMICS; AUTHOR INDEX; SUBJECT INDEX |
| Record Nr. | UNINA-9910143181703321 |
Prigogine Ilya
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| New York, NY : , : John Wiley & Sons, Inc., , [2002] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in chemical physics . Volume 121 / / Ilya Prigogine, Stuart A. Rice
| Advances in chemical physics . Volume 121 / / Ilya Prigogine, Stuart A. Rice |
| Autore | Prigogine Ilya |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, NY : , : John Wiley & Sons, Inc., , [2002] |
| Descrizione fisica | 1 online resource (551 p.) |
| Disciplina | 541.0285 |
| Collana | Advances in chemical physics |
| Soggetto topico |
Chemistry, Physical and theoretical - Data processing
Chemistry, Physical and theoretical - Mathematical models |
| ISBN |
1-280-36793-8
9786610367931 0-470-34134-3 0-471-61967-1 0-471-26431-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
ADVANCES IN CHEMICAL PHYSICS VOLUME 121; EDITORIAL BOARD; CONTRIBUTORS TO VOLUME 121; INTRODUCTION; CONTENTS; ULTRAFAST DYNAMICS AND SPECTROSCOPY OF BACTERIAL PHOTOSYNTHETIC REACTION CENTERS; POLYMER MELTS AT SOLID SURFACES; MORPHOLOGY OF SURFACES IN MESOSCOPIC POLYMERS, SURFACTANTS, ELECTRONS, OR REACTION-DIFFUSION SYSTEMS: METHODS, SIMULATIONS, AND MEASUREMENTS; INFRARED LINESHAPES OF WEAK HYDROGEN BONDS: RECENT QUANTUM DEVELOPMENTS; TWO-CENTER EFFECTS IN IONIZATION BY ION-IMPACT IN HEAVY-PARTICLE COLLISIONS
EVOLUTION TIMES OF PROBABILITY DISTRIBUTIONS AND AVERAGES-EXACT SOLUTIONS OF THE KRAMERS' PROBLEMAB INITIO QUANTUM MOLECULAR DYNAMICS; AUTHOR INDEX; SUBJECT INDEX |
| Record Nr. | UNINA-9910829962303321 |
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Prigogine Ilya
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| New York, NY : , : John Wiley & Sons, Inc., , [2002] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in chemical physics . Volume 129 / / Stuart A. Rice
| Advances in chemical physics . Volume 129 / / Stuart A. Rice |
| Autore | Rice Stuart Alan <1932-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : John Wiley & Sons, Inc., , [2004] |
| Descrizione fisica | 1 online resource (655 p.) |
| Disciplina | 541.0285 |
| Collana | Advances in chemical physics |
| Soggetto topico |
Chemistry, Physical and theoretical - Computer programs
Chemistry, Physical and theoretical - Data processing |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-54214-4
9786610542147 0-471-68074-5 0-471-68077-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | ADVANCES IN CHEMICAL PHYSICS VOLUME 129; CONTRIBUTORS; INTRODUCTION; CONTENTS; PHYSICOCHEMICAL PROPERTIES OF NANOSTRUCTURED PERFLUOROPOLYETHER FILMS; FRAGILITY METRICS IN GLASS-FORMING LIQUIDS; NON-MARKOVIAN THEORIES OF TRANSFER REACTIONS IN LUMINESCENCE AND CHEMILUMINESCENCE AND PHOTO- AND ELECTROCHEMISTRY; NONLINEAR DYNAMIC SUSCEPTIBILITIES AND FIELD-INDUCED BIREFRINGENCE IN MAGNETIC PARTICLE ASSEMBLIES; AUTHOR INDEX; SUBJECT INDEX |
| Record Nr. | UNINA-9910146061903321 |
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Rice Stuart Alan <1932->
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| Hoboken, New Jersey : , : John Wiley & Sons, Inc., , [2004] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in chemical physics . Volume 129 / / Stuart A. Rice
| Advances in chemical physics . Volume 129 / / Stuart A. Rice |
| Autore | Rice Stuart Alan <1932-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : John Wiley & Sons, Inc., , [2004] |
| Descrizione fisica | 1 online resource (655 p.) |
| Disciplina | 541.0285 |
| Collana | Advances in chemical physics |
| Soggetto topico |
Chemistry, Physical and theoretical - Computer programs
Chemistry, Physical and theoretical - Data processing |
| ISBN |
1-280-54214-4
9786610542147 0-471-68074-5 0-471-68077-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | ADVANCES IN CHEMICAL PHYSICS VOLUME 129; CONTRIBUTORS; INTRODUCTION; CONTENTS; PHYSICOCHEMICAL PROPERTIES OF NANOSTRUCTURED PERFLUOROPOLYETHER FILMS; FRAGILITY METRICS IN GLASS-FORMING LIQUIDS; NON-MARKOVIAN THEORIES OF TRANSFER REACTIONS IN LUMINESCENCE AND CHEMILUMINESCENCE AND PHOTO- AND ELECTROCHEMISTRY; NONLINEAR DYNAMIC SUSCEPTIBILITIES AND FIELD-INDUCED BIREFRINGENCE IN MAGNETIC PARTICLE ASSEMBLIES; AUTHOR INDEX; SUBJECT INDEX |
| Record Nr. | UNINA-9910830562803321 |
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Rice Stuart Alan <1932->
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| Hoboken, New Jersey : , : John Wiley & Sons, Inc., , [2004] | ||
| 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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Computer Simulation of Polymeric Materials : Applications of the OCTA System / / edited by Japan Association for Chemical Innovation
| Computer Simulation of Polymeric Materials : Applications of the OCTA System / / edited by Japan Association for Chemical Innovation |
| Edizione | [1st ed. 2016.] |
| Pubbl/distr/stampa | Singapore : , : Springer Singapore : , : Imprint : Springer, , 2016 |
| Descrizione fisica | 1 online resource (IX, 400 p. 258 illus., 194 illus. in color.) |
| Disciplina | 541.0285 |
| Soggetto topico |
Chemoinformatics
Polymers Materials—Surfaces Thin films Computer Applications in Chemistry Polymer Sciences Surfaces and Interfaces, Thin Films |
| ISBN | 981-10-0815-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Expected Target of Polymer Simulation -- Coarse-Grained Simulation -- Overview of OCTA -- COGNAC: Coarse-grained Molecular Dynamics Simulator -- SUSHI: Density Functional Theory Simulator -- PASTA & NAPLES: Rheology Simulator -- MUFFIN: Multi Phase Simulator -- KAPSEL: Colloidal Dispersion Simulator -- Melt Viscoelasticity -- Crystallization of Polymers -- Polymer Blends: Bulk Property -- Polymer Blends: Interfacial Strength -- Composites: Morphology -- Composites: Interfacial Strength -- Cross-linked Rubber -- Thermoplastic Elastomers -- Filler-filled Rubbers -- Structures of the Surface and Interface -- Glass Transition at the Surface and Interface -- Evaporation from Polymer Solution -- Crystallization in Thin Films of n-alkanes -- Improvement of Adhesive Properties utilizing Segregation of Oligomers and Investigation of Its Mechanism by SUSHI Simulation -- Adsorption of Polyelectrolytes -- Adsorbed Structures and Surface Forces -- Analysis of Relaxation Mechanism of Thread-like Micelle Solution -- Vesicle Formation -- Electrolyte Membranes -- Orientation Birefringence -- Lithography. |
| Record Nr. | UNINA-9910254034803321 |
| Singapore : , : Springer Singapore : , : Imprint : Springer, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Essentials of computational chemistry : theories and models / Christopher J. Cramer
| Essentials of computational chemistry : theories and models / Christopher J. Cramer |
| Autore | Cramer, Christopher J. |
| Edizione | [2. ed] |
| Pubbl/distr/stampa | Chichester : Wiley, 2004 |
| Descrizione fisica | XX, 596 p. : ill. ; 25 cm. |
| Disciplina | 541.0285 |
| Soggetto topico |
Chimica fisica - Modelli matematici
Chimica fisica - Elaborazione dei dati Elaboratori elettronici - Impiego in chimica |
| ISBN | 978-0-470-09182-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNIBAS-000033680 |
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Cramer, Christopher J.
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| Chichester : Wiley, 2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. della Basilicata | ||
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Highly Accurate Spectroscopic Parameters from Ab Initio Calculations : The Interstellar Molecules l-C3H+ and C4 / / by Christopher J. Stein
| Highly Accurate Spectroscopic Parameters from Ab Initio Calculations : The Interstellar Molecules l-C3H+ and C4 / / by Christopher J. Stein |
| Autore | Stein Christopher J |
| Edizione | [1st ed. 2016.] |
| Pubbl/distr/stampa | Wiesbaden : , : Springer Fachmedien Wiesbaden : , : Imprint : Springer Spektrum, , 2016 |
| Descrizione fisica | 1 online resource (XIV, 63 p. 24 illus.) |
| Disciplina | 541.0285 |
| Collana | BestMasters |
| Soggetto topico |
Chemistry - Data processing
Physical chemistry Chemometrics Computational Chemistry Physical Chemistry Mathematical Applications in Chemistry |
| ISBN | 3-658-14830-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Previous Experimental and Theoretical Results for l-C3H+ and C4 -- Theoretical Methods -- Results for l-C3H+ -- Results for C4 in its X3Σg-Ground State. |
| Record Nr. | UNINA-9910254035203321 |
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Stein Christopher J
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| Wiesbaden : , : Springer Fachmedien Wiesbaden : , : Imprint : Springer Spektrum, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Introduction to computational chemistry / / Frank Jensen
| Introduction to computational chemistry / / Frank Jensen |
| Autore | Jensen Frank |
| Edizione | [Third edition.] |
| Pubbl/distr/stampa | Chichester, UK ; ; Hoboken, NJ : , : John Wiley & Sons, , [2017] |
| Descrizione fisica | 1 online resource (663 pages) : illustrations |
| Disciplina | 541.0285 |
| Soggetto topico |
Chemistry, Physical and theoretical - Data processing
Chemistry, Physical and theoretical - Mathematics |
| Soggetto genere / forma | Electronic books. |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Force field methods -- Hartree-Fock theory -- Electron correlation methods -- Basis sets -- Density functional methods -- Semi-empirical methods -- Valence bond methods -- Relativistic methods -- Wave function analysis -- Molecular properties -- Illustrating the concepts -- Optimization techniques -- Statistical mechanics and transition state theory -- Simulation techniques -- Qualitative theories -- Mathematical methods -- Statistics and QSAR -- Concluding remarks |
| Record Nr. | UNINA-9910154920803321 |
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Jensen Frank
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| Chichester, UK ; ; Hoboken, NJ : , : John Wiley & Sons, , [2017] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Introduction to computational chemistry / / Frank Jensen
| Introduction to computational chemistry / / Frank Jensen |
| Autore | Jensen Frank |
| Edizione | [Third edition.] |
| Pubbl/distr/stampa | Chichester, UK ; ; Hoboken, NJ : , : John Wiley & Sons, , [2017] |
| Descrizione fisica | 1 online resource |
| Disciplina | 541.0285 |
| Soggetto topico |
Chemistry, Physical and theoretical - Data processing
Chemistry, Physical and theoretical - Mathematics |
| ISBN |
9781118825952
1118825985 9781118825983 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910795805703321 |
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Jensen Frank
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| Chichester, UK ; ; Hoboken, NJ : , : John Wiley & Sons, , [2017] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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