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m o d |
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130415s2011 nyua ob 001 0 eng d |
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|a UAMI
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|a Advances in chemical modeling /
|c Mihai V. Putz, editor.
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| 260 |
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|a New York :
|b Nova Science Publishers,
|c ©2011.
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| 300 |
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|a 1 online resource (xiii, 467 pages) :
|b illustrations
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| 336 |
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|a text
|b txt
|2 rdacontent
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| 337 |
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|a computer
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|2 rdamedia
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|a online resource
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|a Chemistry research and applications
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|a Includes bibliographical references and index.
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|a Print version record.
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|a ADVANCES IN CHEMICAL MODELING; ADVANCES IN CHEMICAL MODELING; CONTENTS; PREFACEMODELING NATURE AND LIFE THROUGH CHEMISTRY; LEVELS OF A UNIFIED THEORY OF CHEMICAL INTERACTION; ABSTRACT; 1. INTRODUCTION; 2. CHEMICAL ENTANGLEMENT; 3. BIOACTIVITY ENTANGLEMENT; CONCLUSION; REFERENCE; CHEMICAL REACTIVITY AND ELECTROMAGNETIC FIELD; ABSTRACT; 1. INTRODUCTION; 2. CHEMICAL COUNTERPART OF ELECTROMAGNETIC FIELD; 3. CHEMICAL REACTIVITY FIELD EQUATION; CONCLUSION; REFERENCES; SINGLE-ELECTRON STATE FILLING ORDER ACROSS THE ELEMENTS; ABSTRACT; 1. INTRODUCTION; 2. REFINING THE STATE FILLING PARAMETER.
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| 505 |
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|a 3. PATTERNS IN IONIZATION POTENTIALS4. VARIANT QUANTUM MECHANICS; 5. EXPANDED SPECIAL RELATIVITY THEORY; CONCLUSION; REFERENCES; VISUALIZING ELECTRON POPULATIONS IN ATOMS; ABSTRACT; 1. INTRODUCTION; 2. HYDROGEN REVISITED; 3. FROM HYDROGEN TO POSITRONIUM; 4. FROM POSITRONIUM TO A SAME-CHARGE SYSTEM; 6. ATOMIC ELECTRON CLUSTERS; 7. NOMINAL ELECTRON CONFIGURATIONS; 8. EXCEPTIONAL ELECTRON CONFIGURATIONS; 9. DISCUSSION; REFERENCES; EXPLORING THE COMPARATIVE EFFICACY OF LOCALIZATION ALGORITHM OF SINANOĞLUIN COMPUTING BONDING AND HYBRIDIZATION IN ELECTRON DEFICIENT MOLECULES; ABSTRACT.
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|a 1. INTRODUCTION2.1. Localization Algorithm; 2.2. Sinanoğlu's Localization Algorithm; 2.3. Method of Computation; 2.4 Computation of Hybridization; 3. RESULTS AND DISCUSSION; 3.1. Diborane (B2H6); 3.2. Tetraborane (B4H10); 3.3. Pentaborane (B5H9); CONCLUSION; REFERENCES; MOLECULAR AND ELECTRONIC STRUCTURE OF 4,4'-DIAMINODIPHENYLMETHANE: VIBRATIONAL, NMR AND DFT STUDY; ABSTRACT; INTRODUCTION; EXPERIMENTAL; COMPUTATIONAL DETAILS; RESULTS AND DISCUSSIONS; CONCLUSIONS; REFERENCES; ACIDITIES OF THE METAL AQUA IONS. A DFT STUDY; ABSTRACT; 1. INTRODUCTION; 2. RESULTS AND DISCUSSIONS; 3. COMPUTATIONS.
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|a CONCLUSIONACKNOWLEDGMENT; REFERENCES; BIPHENYLS, BOND PATHS AND REPULSIONS: DO THE ORTHO AND ORTHO' SUBSTITUENTS IN BIPHENYLS REPEL OR ATTRACT (BIND TO) EACH OTHER?; ABSTRACT; 1. INTRODUCTION; 2. METHODS; 3. RESULTS; 4. DISCUSSIONS; CONCLUSIONS; ACKNOWLEDGMENT; APPENDIX; REFERENCES; EFFECT OF THE DYNAMICS OF SOLVENT MOLECULES ON THE ENTROPY CHANGE IN THE FORMATION OF CALIX[6]ARENE -- PHENOL HOST-GUEST COMPLEXES. AN ACCOUNT ON THEIR PHYSICO-CHEMICAL FEATURES; ABSTRACT; INTRODUCTION; METHODS; RESULTS AND DISCUSSION; Summary of Experimental Observation.
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|a The Equilibrium Conformation of the calix[6]arene Host MoleculeAb Initio Charge density of the Guest Molecules; Stable Conformations of the Host-Guest Complex; Interaction Energy between the Host and Guest Molecules; Interaction of the Parent Calixarene and the Complex towards the Water Solvent Molecules; Consequences on the Dynamics of Water Molecules at Room Temperature; Calculation of Gibbs Free Energy and Separated Vibration and Rotation Term of Entropy; CONCLUSION; ACKNOWLEDGMENT; REFERENCES.
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|a eBooks on EBSCOhost
|b EBSCO eBook Subscription Academic Collection - Worldwide
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|a Chemical models.
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|a Modèles chimiques.
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|a SCIENCE
|x Chemistry
|x General.
|2 bisacsh
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|a Chemical models
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| 700 |
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|a Putz, Mihai V.
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| 776 |
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|i Print version:
|t Advances in chemical modeling.
|d New York : Nova Science Publishers, ©2011
|z 9781612090283
|w (DLC) 2011011438
|w (OCoLC)690088097
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| 830 |
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|a Chemistry research and applications series.
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