Verfügbarkeit: Density functional theory

Density functional theory: advances in applications

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Bibliographische Detailangaben
Weitere Verfasser:	Ramasami, Ponnadurai 1969- (HerausgeberIn)
Format:	Buch
Sprache:	English
Veröffentlicht:	Berlin ; Boston De Gruyter [2019]
Schlagworte:	Dichtefunktionalformalismus
Online-Zugang:	https://www.degruyter.com/doc/cover/9783110566758.jpg http://www.degruyter.com/search?f_0=isbnissn&q_0=9783110566758&searchTitles=true Inhaltsverzeichnis Inhaltsverzeichnis
Beschreibung:	XIV, 233 Seiten Illustrationen, Diagramme (farbig) 25 cm, 599 g
ISBN:	9783110566758 3110566753

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Datensatz im Suchindex

_version_	1804179329769275392
adam_text	CONTENTS PREFACE * V LIST OF CONTRIBUTING AUTHORS * XIII SUMAN CHOWDHURY AND DEBNARAYAN JANA 1 OPTICAL PROPERTIES OF MONOLAYER BEC UNDER AN EXTERNAL ELECTRIC FIELD: A DFT APPROACH * 1 1.1 INTRODUCTION * 1 1.2 COMPUTATIONAL DETAILS * 2 1.3 RESULTS AND DISCUSSION * 4 1.3.1 ELECTRONIC PROPERTIES * 4 1.3.2 OPTICAL PROPERTIES * 5 1.4 CONCLUSIONS ----- 14 REFERENCES * 15 LYDIA RHYMAN, MAHIR TURSUN, HASSAN H. ABDALLAH, YEE SIEW CHOONG, CEMAL PARLAK, PRASHANT KHARKAR AND PONNADURAI RAMASAMI 2 THEORETICAL INVESTIGATION OF THE DERIVATIVES OF FAVIPIRAVIR (T-705) AS POTENTIAL DRUGS FOR EBOLA VIRUS * 19 2.1 INTRODUCTION * 20 2.2 METHODOLOGY ----- 20 2.2.1 AB IN ITIO ----- 20 2.3 DOCKING * 21 2.3.1 PROTEIN STRUCTURE * 21 2.3.2 LIGAND STRUCTURE * 21 2.3.3 MOLECULAR DOCKING SIMULATION * 21 2.4 RESULTS AND DISCUSSION * 21 2.5 VIBRATIONAL STUDIES * 25 2.6 ELECTRONIC SPECTRUM * 26 2.7 MOLECULAR DOCKING * 29 2.8 CONCLUSIONS * 30 REFERENCES * 31 AYFEGUEL GUEMUE§ AND SELGUK GUEMUE§ 3 POTENTIAL THERMALLY ACTIVATED DELAYED FLUORESCENCE PROPERTIES OF A SERIES OF 2,3-DICYANOPYRAZINE BASED COMPOUNDS * 33 3.1 INTRODUCTION * 33 3.2 METHOD OF CALCULATION * 35 3.3 RESULTS AND DISCUSSION * 36 3.3.1 SEMICONDUCTOR PROPERTIES * 38 3.3.2 TADF PROPERTIES ----- 42 3.4 CONCLUSION ------ 45 REFERENCES * 45 WINFRED MUENI MULWA AND FRANCIS BIRHANU DEJENE 4 Y-AL203:CE3+CU2+ AS A PHOSPHOR MATERIAL; DFT+L/ AND EXPERIMENTAL APPROACH * 49 4.1 INTRODUCTION ----- 49 4.2 METHODOLOGY * 50 4.2.1 EXPERIMENTAL DETAILS * 50 4.2.2 COMPUTATIONAL DETAILS ----- 51 4.3 RESULTS AND DISCUSSION ------ 52 4.3.1 X-RAY DIFFRACTION (XRD) AND XCRYSDEN ANALYSIS * 53 4.3.2 SEM ANALYSIS ----- 55 4.3.3 HR-TEM ANALYSIS * 56 4.3.4 ENERGY DISPERSIVE X-RAY SPECTROSCOPY (EDS) ANALYSIS * 56 4.3.5 ELECTRONIC ANALYSIS * 57 4.3.6 OPTICAL ANALYSIS * 59 4.3.7 CHARGE DENSITY * 60 4.3.8 CONCLUSION ----- 61 REFERENCES * 62 NAMRATA DHARAND DEBNARAYAN JANA 5 A DFT PERSPECTIVE ANALYSIS OF OPTICAL PROPERTIES OF DEFECTED GERMANENE MONO-LAYER * 65 5.1 INTRODUCTION ----- 65 5.2 COMPUTATIONAL METHODOLOGY * 68 5.3 RESULTS AND DISCUSSIONS * 69 5.3.1 GEOMETRIC OPTIMIZATION * 69 5.3.2 OPTICAL PROPERTIES OF ARSENIC AND GALLIUM DOPED GERMANENE * 72 5.3.3 OPTICAL PROPERTIES OF BERYLLIUM DOPED AND VACANCY INDUCED GERMANENE * 74 5.4 COMPARISON BETWEEN AS, GA AND BE DOPED GERMANENE SYSTEMS * 78 5.5 CONCLUSIONS AND FUTURE DIRECTIONS * 78 REFERENCES * 79 ARCHA GULATI AND RITA KAKKAR 6 DFT STUDIES ON STORAGE AND ADSORPTION CAPACITIES OF GASES ON MOFS ----- 83 6.1 INTRODUCTION * 83 6.2 WATER STABILITY OF MOFS * 85 6.2.1 DFT STUDIES ----- 86 6.3 ADSORPTION AND STORAGE OF FUEL GASES IN MOFS * 87 6.3.1 HYDROGEN (H2) GAS ----- 88 6.3.2 METHANE (CH4) ----- 94 6.3.3 ACETYLENE (C2H2) ----- 99 6.4 CAPTURE AND SEPARATION OF THE CARBON DIOXIDE (C02) GAS IN MOFS ----- 99 6.4.1 COMPUTATIONAL MODELING FOR C02 CAPTURE * 101 6.4.2 C02 SEPARATION IN MOFS ----- 103 6.5 CONCLUSIONS ----- 105 REFERENCES * 106 CECIL NM OUMA AND WALTER E MEYER 7 METASTABILITY OF THE BORON-VACANCY COMPLEX IN SILICON: INSIGHTS FROM HYBRID FUNCTIONAL CALCULATIONS * 113 7.1 INTRODUCTION * 113 7.2 COMPUTATION DETAILS * 114 7.3 RESULTS AND DISCUSSION ------ 115 7.4 CONCLUSION ----- 120 REFERENCES * 120 HELEN P. KAVITHA, LYDIA RHYMAN AND PONNADURAI RAMASAMI 8 MOLECULAR STRUCTURE AND VIBRATIONAL SPECTRA OF 2-(4-BROMOPHENYL)-3- (4-HYDROXYPHENYL) L,3-THIAZOLIDIN-4-ONE AND ITS SELENIUM ANALOGUE: INSIGHTS USING HF AND DFT METHODS * 123 8.1 INTRODUCTION ----- 123 8.2 COMPUTATIONAL METHOD ------ 124 8.3 RESULTS AND DISCUSSION ------ 124 8.3.1 STRUCTURAL PARAMETERS * 124 8.3.2 VIBRATIONAL FREQUENCIES------128 8.3.3 ATOMIC CHARGES ----- 128 8.3.4 MOLECULAR ORBITALS SURFACES ----- 129 8.3.5 NATURAL BOND ORBITAL ANALYSIS (NBO) ----- 130 8.4 CONCLUSIONS ------ 131 REFERENCES * 131 ALEKSEY E. KUZNETSOV 9 COMPLEXES BETWEEN CORE-MODIFIED PORPHYRINS ZNP(X)4 (X = P AND S) AND SMALL SEMICONDUCTOR NANOPARTICLE ZN6S6: ARE THEY POSSIBLE? * 135 9.1 INTRODUCTION * 136 9.2 RESULTS AND DISCUSSION * 138 9.2.1 STRUCTURAL FEATURES OF THE ZN6S6-ZNP(X)4 COMPLEXES * 138 9.2.2 BINDING ENERGIES IN THE ZN6S6-MP(X)4 COMPLEXES * 140 9.2.3 NBO CHARGES IN THE ZN6S6-MP(X)4 COMPLEXES * 140 9.3 CONCLUSIONS AND PERSPECTIVES * 141 REFERENCES * 143 M. ALCOLEA PALAFOX 10 DFT COMPUTATIONS ON VIBRATIONAL SPECTRA: SCALING PROCEDURES TO IMPROVE THE WAVENUMBERS * 147 10.1 INTRODUCTION * 147 10.2 DFT METHODS ----- 149 10.3 WAVENUMBER CALCULATION * 152 10.3.1 ERROR IN THE CALCULATED WAVENUMBERS * 153 10.4 SCALING PROCEDURES FOR THE WAVENUMBERS * 156 10.4.1 PROCEDURES BASED ON SCALING THE FORCE CONSTANTS * 160 10.4.2 PROCEDURES BASED ON SCALING THE WAVENUMBERS DIRECTLY * 162 10.4.3 ANHARMONIC CALCULATION OF THE WAVENUMBERS * 180 10.4.4 WAVENUMBER CORRECTIONS FOR THE EXPERIMENTAL SOLID STATE SAMPLE * 181 10.5 SUMMARY AND CONCLUSIONS * 183 REFERENCES * 185 SIDDHESHWAR D. JADHAV, PONNADURAI RAMASAMI AND NAGAIYAN SEKAR 11 SUBSTITUENT EFFECTS ON LINEAR AND NONLINEAR OPTICAL PROPERTIES OF FLUORESCENT (E)-2-(4-HALOPHENYL)-7-ARLSTYRYLIMIDAZO[L,2-A] PYRIDINE: SPECTROSCOPIC AND COMPUTATIONAL METHODS * 193 11.1 INTRODUCTION * 194 11.2 MATERIALS AND METHODS * 195 11.2.1 MATERIAL AND THEORETICAL METHODS * 195 11.3 RESULTS AND DISCUSSION * 196 11.3.1 ABSORPTION, VERTICAL EXCITATION AND COMPUTED EMISSION * 196 11.3.2 ESTIMATION OF DIFFERENCE IN DIPOLE MOMENTS (JUE - //G) * 200 11.3.3 FRONTIER MOLECULAR ORBITALS (FMOS) OF THE PUSH-PULL CHROMOPHORES * 203 11.3.4 MULLIKEN CHARGES ANALYSIS * 204 11.3.5 NATURAL BOND ORBITAL * 205 11.4 NLO PROPERTIES * 208 11.4.1 NLO PROPERTIES BY SOLVATOCHROMIC METHOD * 208 11.4.2 NLO PROPERTIES BY DFT METHOD * 210 11.4.3 SOLVENT POLARITY EFFECT * 210 11.4.4 EFFECT OF ALKYLAMINO SUBSTITUTION GROUP * 212 11.4.5 EFFECT OF REPLACEMENT OF BROMO WITH CHLORO GROUP * 215 11.4.6 FUNDAMENTAL LIMITS AND INTRINSIC NLO PROPERTIES * 215 11.4.7 TWO-PHOTON ABSORPTION CROSS SECTION * 218 11.5 VIBRATIONAL AND ELECTRONIC NONLINEAR OPTICAL PROPERTIES * 219 11.6 LINEAR AND NONLINEAR PROPERTIES TRENDS AND CORRELATION WITH BOND LENGTH ALTERNATION (BLA) AND BOND ORDER ALTERNATION (BOA) * 219 11.7 CONCLUSION ----- 222 REFERENCES * 223 INDEX * 229
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spelling	Density functional theory advances in applications edited by Ponnadurai Ramasami Berlin ; Boston De Gruyter [2019] XIV, 233 Seiten Illustrationen, Diagramme (farbig) 25 cm, 599 g txt rdacontent n rdamedia nc rdacarrier Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 s 1\p DE-604 Ramasami, Ponnadurai 1969- (DE-588)118834997X edt Walter de Gruyter GmbH & Co. KG (DE-588)10095502-2 pbl Erscheint auch als Online-Ausgabe, PDF 978-3-11-056819-6 Erscheint auch als Online-Ausgabe, EPUB 978-3-11-056695-6 X:MVB https://www.degruyter.com/doc/cover/9783110566758.jpg X:MVB http://www.degruyter.com/search?f_0=isbnissn&q_0=9783110566758&searchTitles=true B:DE-101 application/pdf http://d-nb.info/1164637924/04 Inhaltsverzeichnis DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=030823092&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk
spellingShingle	Density functional theory advances in applications Dichtefunktionalformalismus (DE-588)4258514-4 gnd
subject_GND	(DE-588)4258514-4
title	Density functional theory advances in applications
title_auth	Density functional theory advances in applications
title_exact_search	Density functional theory advances in applications
title_full	Density functional theory advances in applications edited by Ponnadurai Ramasami
title_fullStr	Density functional theory advances in applications edited by Ponnadurai Ramasami
title_full_unstemmed	Density functional theory advances in applications edited by Ponnadurai Ramasami
title_short	Density functional theory
title_sort	density functional theory advances in applications
title_sub	advances in applications
topic	Dichtefunktionalformalismus (DE-588)4258514-4 gnd
topic_facet	Dichtefunktionalformalismus
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