Verfügbarkeit: Computational sciences

Computational sciences:

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Bibliographische Detailangaben
Weitere Verfasser:	Ramasami, Ponnadurai (HerausgeberIn)
Format:	Buch
Sprache:	English
Veröffentlicht:	Berlin ; Boston De Gruyter [2017]
Online-Zugang:	http://www.degruyter.com/search?f_0=isbnissn&q_0=9783110465365&searchTitles=true Inhaltsverzeichnis
Beschreibung:	XIII, 235 Seiten Illustrationen, Diagramme 24 cm x 17 cm
ISBN:	9783110465365 3110465361

Internformat

MARC


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Datensatz im Suchindex

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adam_text	CONTENTS PREFACE * V LIST OF CONTRIBUTING AUTHORS * XI R.O. OCAYA AND J.J. TERBLANS 1 ADDRESSING THE CHALLENGES OF STANDALONE MULTI-CORE SIMULATIONS IN MOLECULAR DYNAMICS ----- 1 1.1 INTRODUCTION ----- 2 1.2 STANDALONE ARCHITECTURES * 7 1.2.1 CLASSIFICATIONS OF PARALLELIZATION PARADIGMS * 7 1.3 GETTING STARTED WITH STANDALONE COMPUTATION * 8 1.3.1 TO CODE OR NOT TO CODE * 8 1.3.2 GENERAL TOOLS * 9 1.3.3 PARALLELIZABLE TOOLS * 9 1.4 PARALLEL PROCESSING PARADIGMS IN THE C-LANGUAGE * 10 1.4.1 THREADS AND MESSAGE PASSING * 10 1.4.2 OPEN MULTIPROCESSING PROGRAMMING ----- 11 1.4.3 MESSAGE PASSING INTERFACE PROGRAMMING * 13 1.4.4 THE GPU APPROACH ----- 14 1.4.5 CLOUD VIRTUALIZATION * 15 1.5 SUMMARY OF RESULTS * 17 1.6 CONCLUSIONS ----- 17 REFERENCES * 18 SUMAN CHOWDHURY, ARKA BANDYOPADHYAY, NAMRATA DHAR AND DEBNARAYAN JANA 2 OPTICAL AND MAGNETIC PROPERTIES OF FREE-STANDING SILICENE, GERMANENE AND T-GRAPHENE SYSTEM * 23 2.1 INTRODUCTION ----- 23 2.2 DFT STUDY OF THE OPTICAL PROPERTIES ----- 27 2.2.1 METHODOLOGY ----- 27 2.3 FS SILICENE MONOLAYER * 30 2.3.1 OPTICAL PROPERTIES * 30 2.3.2 MAGNETIC PROPERTIES OF DOPED FS SILICENE MONOLAYER * 36 2.4 ELEMENTAL STRUCTURE AND SYNTHESIS OF FS GERMANENE * 44 2.4.1 ELECTRONIC AND MAGNETIC PROPERTIES OF FS GERMANENE * 45 2.4.2 OPTICAL PROPERTIES OF FS GERMANENE * 50 2.5 STRUCTURAL PROPERTIES OF TG SHEET * 51 2.5.1 ELECTRONIC PROPERTIES OF PRISTINE AND FUNCTIONALIZED TG SHEET * 53 2.5.2 TG NANORIBBONS (NRS) AND CLUSTERS * 54 2.5.3 OTHER ALLOTROPES BEYOND TG * 57 2.6 CONCLUSIONS AND FUTURE DIRECTIONS ----- 59 REFERENCES * 61 TOUFIK KHAIRAT, MOHAMMED SALAH, KHADIJA MARAKCHI AND NAJIA KOMIHA 3 THEORETICAL STUDY OF THE ELECTRONIC STATES OF NEWLY DETECTED DICATIONS. CASE OF MGS2+ AND SIN2+ ----- 71 3.1 INTRODUCTION * 71 3.2 COMPUTATIONAL DETAILS * 72 3.3 RESULTS AND DISCUSSION * 76 3.3.1 NEUTRAL MGS ----- 76 3.3.2 MGS2* DICATION ----- 79 3.3.3 SIN2+ DICATION STUDY ----- 83 3.4 CONCLUSION ------ 88 REFERENCES * 90 JAYVANT PATADE AND SACHIN BHALEKAR 4 ANALYTICAL SOLUTION OF PANTOGRAPH EQUATION WITH INCOMMENSURATE DELAY * 93 4.1 INTRODUCTION * 93 4.2 PRELIMINARIES * 94 4.2.1 BASIC DEFINITIONS AND RESULTS * 94 4.2.2 DAFTARDAR-GEJJI AND JAFARI METHOD * 96 4.2.3 EXISTENCE, UNIQUENESS AND CONVERGENCE * 98 4.3 STABILITY ANALYSIS * 101 4.4 THE PANTOGRAPH EQUATION AND ITS SOLUTION * 102 4.5 ANALYSIS * 103 4.5.1 THE RELATION BETWEEN R(A,B,C,P,Q,X) AND KUMMERS CONFLUENT HYPERGEOMETRIC FUNCTION 108 4.6 GENERALIZATIONS TO FRACTIONAL-ORDER DDE * 113 4.7 CONCLUSIONS ----- 114 REFERENCES * 114 M. ALCOLEA PALAFOX 5 COMPUTATIONAL CHEMISTRY APPLIED TO VIBRATIONAL SPECTROSCOPY: A TOOL FOR CHARACTERIZATION OF NUCLEIC ACID BASES AND SOME OF THEIR 5-SUBSTITUTED DERIVATIVES * 117 5.1 INTRODUCTION * 117 5.2 MOLECULES UNDER STUDY * 118 5.3 COMPUTATIONAL METHODS * 120 5.4 SCALING ----- 122 5.5 APPLICATIONS OF COMPUTATIONAL CHEMISTRY TO VIBRATIONAL SPECTROSCOPY * 123 5.5.1 CHARACTERIZATION OF ALL THE NORMAL MODES OF A MOLECULE * 123 5.5.2 ACCURATE ASSIGNMENT OF ALL THE BANDS OF A SPECTRUM * 123 5.5.3 IDENTIFICATION OF THE TAUTOMERS PRESENT IN THE ISOLATED STATE * 135 5.5.4 SIMULATION OF THE CRYSTAL UNIT CELL OF A COMPOUND AND THE INTERPRETATION OF ITS VIBRATIONAL SPECTRA * 136 5.6 SUMMARY AND CONCLUSIONS ------ 147 REFERENCES * 149 K. GBAYO, C. ISANBOR, K. LOBB AND 0. OLOBA-WHENU 6 MECHANISM OF NUCLEOPHILIC SUBSTITUTION REACTIONS OF 4-(4-NITRO) PHENYLNITROBENZOFURAZAN ETHER WITH ANILINE IN ACETONITRILE 153 6.1 INTRODUCTION------153 6.2 RESULTS AND DISCUSSION * 154 6.3 CONCLUSION------158 6.4 EXPERIMENTAL SECTION 159 REFERENCES * 160 SUTAPA BISWAS MAJEE AND GOPA ROY BISWAS 7 COMPUTATIONAL METHODS IN PREFORMULATION STUDY FOR PHARMACEUTICAL SOLID DOSAGE FORMS OF THERAPEUTIC PROTEINS * 163 7.1 INTRODUCTION------163 7.2 CHALLENGES TO FORMULATION DEVELOPMENT OF THERAPEUTIC PROTEINS * 164 7.3 AGGREGATION OF THERAPEUTIC PROTEINS * 165 7.3.1 INSTRUMENTAL METHODS OF ANALYSIS * 166 7.3.2 COMPUTATIONAL APPROACHES IN STUDY OF AGGREGATION * 169 7.4 COMPUTATIONAL TOOLS IN ASSESSMENT OF IMMUNOGENICITY OF THERAPEUTIC PROTEINS * 170 7.5 CONCLUSION------170 REFERENCES * 171 PRABHAT RANJAN, TANMOY CHAKRABORTY AND AJAY KUMAR 8 COMPUTATIONAL INVESTIGATION OF CATIONIC, ANIONIC AND NEUTRAL AG2AUN (N --1-7) NANOALLOY CLUSTERS ----- 173 8.1 INTRODUCTION ----- 173 8.2 COMPUTATIONAL DETAILS ----- 175 8.3 RESULTS AND DISCUSSION-------176 8.3.1 EQUILIBRIUM GEOMETRIES-------176 8.3.2 ELECTRONIC PROPERTIES AND DFT-BASED DESCRIPTORS ----- 180 8.4 CONCLUSION ------ 185 REFERENCES * 185 N CHOORAMUN, P. J. LAWRENCE AND E. R. GALEA 9 EVACUATION SIMULATION USING HYBRID SPACE DISCRETISATION AND APPLICATION TO LARGE UNDERGROUND RAIL TUNNEL STATION * 191 9.1 INTRODUCTION * 191 9.2 SOFTWARE ARCHITECTURE FOR HYBRID SPATIAL DISCRETISATION * 193 9.2.1 CONTINUOUS REGION COMPONENT * 193 9.2.2 COARSE REGION COMPONENT * 195 9.2.3 CHOICE OF DISCRETISATION STRATEGIES FOR USING HSD * 196 9.3 LARGE TUNNEL STATION COMPLEX CASE * 196 9.4 RESULTS AND DISCUSSION * 199 9.5 CONCLUSION * 202 REFERENCES * 203 EMILDO MARCANO 10 DFT STUDY OF ANTHOCYANIDIN AND ANTHOCYANIN PIGMENTS FOR DYE-SENSITIZED SOLAR CELLS: ELECTRON INJECTING FROM THE EXCITED STATES AND ADSORPTION ONTO TI02 (ANATASE) SURFACE * 205 10.1 INTRODUCTION ----- 205 10.2 THEORY AND COMPUTATIONAL DETAILS * 206 10.3 RESULTS AND DISCUSSION * 208 10.3.1 GEOMETRIC OPTIMIZATION AND INTRAMOLECULAR CHARGE TRANSFERENCES OF ANTHOCYANIN DYES * 208 10.3.2 FRONTIER MOLECULAR ORBITALS, ABSORPTION SPECTRA AND LHE * 208 10.3.3 FREE ENERGY CHANGE OF ELECTRON INJECTION * 211 10.3.4 CHEMISORPTION ON TI02-ANATASE * 213 CONCLUSIONS * 215 REFERENCES * 215 UDO SCHWINGENSCHLOEGL, JIAJIE ZHU, TETSUYA MORISHITA, MICHELLE J.S. SPENCER, PAOLA DE PADOVA, AMANDA GENEROSI, BARBARA PACI, CARLO OTTAVIANI, CLAUDIO QUARESIMA, BRUNO OLIVIERI, ERIC SALOMON, THIERRY ANGOT, GUY LE LAY, HAROLD J.W. ZANDVLIET AND L. C. LEW VAN VOON 11 ELEMENTAL TWO-DIMENSIONAL MATERIALS BEYOND GRAPHENE * 219 11.1 SILICENE ON SUBSTRATES * 219 11.2 MICROSCOPIC MECHANISM OF THE OXIDATION OF SILICENE ON A G (LLL) * 221 11.3 MULTILAYER SILICENE * 222 11.4 GERMANENE * 223 11.5 SUMMARY * 225 REFERENCES * 226 INDEX ----- 229
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