Verfügbarkeit: Chemical synergies

Chemical synergies: from the lab to in silico modelling

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Bibliographische Detailangaben
Weitere Verfasser:	Bandeira, Nuno A. G. (HerausgeberIn), Tylkowski, Bartosz (HerausgeberIn)
Format:	Buch
Sprache:	English
Veröffentlicht:	Berlin ; Boston De Gruyter [2018]
Schlagworte:	Chemische Analyse Synergie Dichtefunktionalformalismus Experiment Computational chemistry Quantenchemie
Online-Zugang:	Inhaltsverzeichnis
Beschreibung:	XIV, 310 Seiten Illustrationen, Diagramme (teilweise farbig) 24 cm x 17 cm
ISBN:	9783110481358 3110481359

Internformat

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Datensatz im Suchindex

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adam_text	CONTENTS PREFACE * V LIST OF CONTRIBUTING AUTHORS * XIII MAURO FIANCHINI 1 SYNTHESIS MEETS THEORY: PAST, PRESENT AND FUTURE OF RATIONAL CHEMISTRY * 1 1.1 INTRODUCTION ----- 1 1.2 THE PAST: BIRTH OF A DISCIPLINE * 3 1.3 THE PRESENT: RISE OF A RATIONAL DISCIPLINE * 9 1.3.1 ELECTRONIC STRUCTURE * 11 1.3.2 SOLVATION SCHEMES * 17 1.3.3 ENSEMBLE PROPERTIES * 18 1.3.4 TRANSITION STATE THEORY * 25 1.3.5 KINETIC MODELS ----- 30 1.3.6 MULTI-SCALE MODELS * 31 1.3.7 WAVEFUNCTION ANALYSIS * 33 1.3.8 CHEMOINFORMATICS AND MACHINE-LEARNING * 35 1.4 THE FUTURE: CONCLUSIONS AND AUTHOR S PERSPECTIVES * 37 REFERENCES ----- 38 JUAN TORRAS, DAVID ZANUY, OSCAR BERTRAN, CARLOS ALEMAEN, JORDI PUIGGALI, PAU TURON AND GUILLEM REVILLA-LOPEZ 2 CLOSE CONTACTS AT THE INTERFACE: EXPERIMENTAL-COMPUTATIONAL SYNERGIES FOR SOLVING COMPLEXITY PROBLEMS * 53 2.1 ELUCIDATION OF THE ALUMINUM CORROSION PROTECTION MECHANISM OF SILANES ----- 55 2.2 COMPUTATIONAL INSIGHTS OF THE MICA-SUPPORTED DEPOSITION OF DENDRIMERS ----- 58 2.3 AN ATOMISTIC-SCALE PORTRAYAL OF POLYETHYLENE FILM GROWTH * 63 2.3.1 DEPOSITION OF POLYMER CHAINS ON THE METAL SUBSTRATE * 64 2.3.2 GROWTH ALGORITHM ------- 65 2.3.3 ENERGY RELAXATION: MOLECULAR DYNAMICS ------ 67 2.3.4 FORCE FIELD DETAILS ------- 68 2.3.5 MOLECULAR DYNAMICS: SIMULATION DETAILS * 68 2.4 A COMPLEMENTARY COMPUTATIONAL-EXPERIMENTAL INVESTIGATIONS OF DNA-HYDROAPATITE BIOMINERALS ----- 69 REFERENCES * 74 PAULO J. COSTA 3 THE HALOGEN BOND: NATURE AND APPLICATIONS * 81 3.1 INTRODUCTION * 81 3.2 ON THE NATURE OF THE HALOGEN BOND: A LONGSTANDING DEBATE * 84 3.2.1 LATEST THEORETICAL INSIGHTS * 86 3.2.2 SURROUNDING ENVIRONMENT EFFECTS ON THE NATURE AND STRENGTH OF HALOGEN BONDS * 90 3.3 METHOD BENCHMARKS * 93 3.4 APPLICATIONS * 96 REFERENCES * 102 XAVIER L6PEZ 4 EFFECT OF PROTONATION, COMPOSITION AND ISOMERISM ON THE REDOX PROPERTIES AND ELECTRON (DELOCALIZATION OF CLASSICAL POLYOXOMETALATES * 107 4.1 INTRODUCTION ----- 107 4.2 BACKGROUND * 109 4.2.1 ELECTROCHEMISTRY * 109 4.2.2 DENSITY FUNCTIONAL THEORY * 109 4.3 INFLUENCE OF THE HETEROATOM SIZE ON THE REDOX PROPERTIES OF KEGGIN ANIONS * 110 4.4 PH-DEPENDENT ELECTROCHEMICAL BEHAVIOUR OF AI/A 2-[FE(H20) P2W1706I]7 ISOMERS * 117 4.5 EFFECT OF ELECTRON (DELOCALISATION AND PAIRING IN THE REDOX PROPERTIES OF WELLS-DAWSON MOLYBDOTUNGSTOPHOSPHATES * 121 4.5.1 CALCULATIONS ON A-P2W18, A2-P2W17, A2-P2MO3WI5 AND P2MO6W12 * 124 4.5.2 CALCULATIONS ON AR AND A2-P2WI7MO * 125 4.6 SUMMARY * 130 REFERENCES * 130 V. MARTURANO, V. AMBROGI, N. A. G. BANDEIRA, B. TYLKOWSKI, M. GIAMBERINI AND P. CERRUTI 5 MODELING OF AZOBENZENE-BASED COMPOUNDS * 135 5.1 INTRODUCTION ----- 135 5.2 MODELING THE TRANS-CIS ISOMERIZATION OF AZOBENZENE AND ITS FUNCTIONALIZED DERIVATIVES * 137 5.3 MODELING MOLECULES WITH THE AZOBENZENE UNIT IN THEIR CONSTITUTIVE STRUCTURE * 141 5.4 ACHIEVING PHOTO-CONTROLLABLE MATERIALS * 144 5.4.1 BIOMOLECULES ------ 144 5.4.2 MOLECULAR MACHINES------146 5.5 CONCLUSIONS ------ 147 REFERENCES ----- 147 IWONA GULACZYK 6 GAS-PHASE HIGH-RESOLUTION MOLECULAR SPECTROSCOPY FOR LAV MOLECULES * 153 6.1 INTRODUCTION ----- 153 6.2 METHYLAMINE MOLECULE ----- 155 6.3 MEASUREMENTS OF SPECTRA * 157 6.4 ASSIGNMENTS AND ANALYSIS OF ROVIBRATIONAL SPECTRA WITH LOOMIS- WOOD FOR WINDOWS PROGRAM * 158 6.5 THEORETICAL MODEL ----- 162 6.6 ASSIGNMENT AND ANALYSIS OF THE WAGGING STATE, V9 * 166 6.7 ASSIGNMENT AND ANALYSIS OF THE C-N STRETCHING BAND OF METHYLAMINE, V8 * 169 6.8 ASSIGNMENT AND ANALYSIS OF THE FIRST EXCITED TORSIONAL STATE, V15 * 172 6.9 ASSIGNMENT AND ANALYSIS OF THE ASYMMETRIC CH-STRETCHING STATE, VN ----- 174 6.10 SUMMARY------174 REFERENCES * 175 RENATA JASTRZAB, MATGORZATA T. KACZMAREK, BARTOSZ TYLKOWSKI AND AKIRA ODANI 7 COMPUTER ANALYSIS OF POTENTIOMETRIC DATA OF COMPLEXES FORMATION IN THE SOLUTION * 177 7.1 INTRODUCTION ---- 177 7.2 COMPUTER PROGRAMS APPLIED TO STABILITY CONSTANTS CALCULATIONS * 179 7.3 GENERAL BASIS OF COMPUTER METHODS * 181 7.4 FACTORS AFFECTING CONVERGENCE PROCESS * 182 7.5 MODEL VERIFICATION -------- 182 7.5.1 THE CONVERGENCE CRITERION * 183 7.5.2 COMPARISON OF STANDARD DEVIATIONS ----- 183 7.5.3 COMPARISON OF TITRATION CURVES ----- 184 7.5.4 HAMILTON TEST (R) -------- 185 7.5.5 CHI SQUARE TEST Q(2) -------- 185 7.5.6 COMPARISON OF RESULTS FROM DIFFERENT COMPUTER PROGRAMS * 186 7.6 EXAMPLES OF THE USE OF CALCULATED STABILITY CONSTANTS * 186 DISCLOSURE STATEMENT * 191 REFERENCES * 191 KAROLINA WIESZCZYCKA 8 REACTIVE EXTRACTION AT LIQUID-LIQUID SYSTEMS * 195 8.1 REACTIVE LIQUID EXTRACTION * 195 8.1.1 INTRODUCTION * 195 8.1.2 CLASSICAL SOLVENT EXTRACTION * 196 8.2 REACTIVE EXTRACTION * 200 8.3 EXTRACTION EQUILIBRIA AND STOICHIOMETRY OF EXTRACTED METAL COMPLEX * 205 8.3.1 CHELATING EXTRACTANT * 205 8.3.2 MODIFIED BROMLEYS METHODOLOGY 207 8.3.3 RITZER MODEL * 207 8.3.4 ACIDIC ORGANOPHOSPHORUS EXTRACTANT * 212 8.3.5 PROCEDURE OF ANALYSIS * 212 8.3.6 EXTRACTION WITH HYDROPHOBIC EXTRACTANT CONTAINING PYRIDINIUM CATION ----- 214 8.4 KINETIC OF EXTRACTION * 217 8.4.1 EXAMPLE OF KINETIC STUDY * 218 8.5 EXTRACTION AT LIQUID-SOLID SYSTEM * 221 REFERENCES * 227 KATARZYNA STASZAK 9 MEMBRANE PROCESSES * 231 9.1 BASIC PRINCIPLE OF MEMBRANE PROCESS * 231 9.1.1 RETENTION * 232 9.1.2 MEMBRANE FOULING * 241 9.2 MEMBRANE CHARACTERIZATION * 248 9.2.1 INTRODUCTION * 248 9.2.2 EXPERIMENTAL CHARACTERIZATION OF MEMBRANES * 251 9.2.3 CALCULATION METHOD OF MEMBRANE CHARACTERIZATION * 253 REFERENCES * 255 IRENE TSIBRANSKA, SERAFIM VLAEV AND BARTOSZ TYLKOWSKI 10 THE PROBLEM OF FOULING IN SUBMERGED MEMBRANE BIOREACTORS - MODEL VALIDATION AND EXPERIMENTAL EVIDENCE * 261 10.1 INTRODUCTION * 261 10.2 MEMBRANE FOULING MODELING AND VALIDATION * 264 10.2.1 FOULING MODELING ----- 265 10.2.2 LARGER-SCALE APPLICATIONS * 267 10.2.3 VALIDATION EXPERIENCE * 269 10.3 CONCLUSIONS * 275 REFERENCES * 277 MACIEJ STASZAK 11 APPLICABILITY OF DFT MODEL IN REACTIVE DISTILLATION * 283 11.1 INTRODUCTION * 283 11.2 DISTILLATION PROCESS ----- 284 11.2.1 EQUILIBRIUM APPROACH ----- 286 11.2.2 NONEQUILIBRIUM APPROACH ----- 288 11.2.3 VAPOR-LIQUID EQUILIBRIUM * 290 11.3 SHORT OUTLINE OF QUANTUM MODELING BY DFT * 291 11.3.1 DENSITY FUNCTIONAL THEORY * 291 11.3.2 BASIS SETS * 292 11.4 QUANTUM APPROACH TO VLE CALCULATIONS * 293 11.4.1 CONTINUUM SOLVATION MODELS * 293 11.5 QUANTUM APPROACH TO CHEMICAL REACTION KINETICS DESCRIPTION * 300 11.5.1 INTRINSIC REACTION COORDINATE * 300 11.6 SUMMARY * 303 REFERENCES * 304 INDEX * 309
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spelling	Chemical synergies from the lab to in silico modelling edited by Nuno A.G. Bandeira and Bartosz Tylkowski Berlin ; Boston De Gruyter [2018] © 2018 XIV, 310 Seiten Illustrationen, Diagramme (teilweise farbig) 24 cm x 17 cm txt rdacontent n rdamedia nc rdacarrier Chemische Analyse (DE-588)4009840-0 gnd rswk-swf Synergie (DE-588)4200199-7 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Experiment (DE-588)4015999-1 gnd rswk-swf Computational chemistry (DE-588)4290091-8 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf Quantenchemie (DE-588)4047979-1 s Computational chemistry (DE-588)4290091-8 s DE-604 Experiment (DE-588)4015999-1 s Synergie (DE-588)4200199-7 s Chemische Analyse (DE-588)4009840-0 s Dichtefunktionalformalismus (DE-588)4258514-4 s Bandeira, Nuno A. G. (DE-588)1160505179 edt Tylkowski, Bartosz (DE-588)1097289567 edt Walter de Gruyter GmbH & Co. KG (DE-588)10095502-2 pbl Erscheint auch als Online-Ausgabe, PDF 978-3-11-048206-5 Erscheint auch als Online-Ausgabe, EPUB 978-3-11-048136-5 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029921890&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis
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title	Chemical synergies from the lab to in silico modelling
title_auth	Chemical synergies from the lab to in silico modelling
title_exact_search	Chemical synergies from the lab to in silico modelling
title_full	Chemical synergies from the lab to in silico modelling edited by Nuno A.G. Bandeira and Bartosz Tylkowski
title_fullStr	Chemical synergies from the lab to in silico modelling edited by Nuno A.G. Bandeira and Bartosz Tylkowski
title_full_unstemmed	Chemical synergies from the lab to in silico modelling edited by Nuno A.G. Bandeira and Bartosz Tylkowski
title_short	Chemical synergies
title_sort	chemical synergies from the lab to in silico modelling
title_sub	from the lab to in silico modelling
topic	Chemische Analyse (DE-588)4009840-0 gnd Synergie (DE-588)4200199-7 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Experiment (DE-588)4015999-1 gnd Computational chemistry (DE-588)4290091-8 gnd Quantenchemie (DE-588)4047979-1 gnd
topic_facet	Chemische Analyse Synergie Dichtefunktionalformalismus Experiment Computational chemistry Quantenchemie
url	http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029921890&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
work_keys_str_mv	AT bandeiranunoag chemicalsynergiesfromthelabtoinsilicomodelling AT tylkowskibartosz chemicalsynergiesfromthelabtoinsilicomodelling AT walterdegruytergmbhcokg chemicalsynergiesfromthelabtoinsilicomodelling

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