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|2 23/eng/20221130
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|a Srivastava, Ambrish Kumar.
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| 245 |
1 |
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|a DFT Based Studies on Bioactive Molecules.
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| 260 |
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|a Singapore :
|b Bentham Science Publishers,
|c 2021.
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| 300 |
|
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|a 1 online resource (216 p.)
|
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|a text
|b txt
|2 rdacontent
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|a computer
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|a online resource
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|a Description based upon print version of record.
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|a Cover -- Title -- Copyright -- End User License Agreement -- Contents -- Foreword -- Preface -- The Essence of Density Functional Theory -- INTRODUCTION -- The Schrödinger Equation -- Born-Oppenheimer Approximation -- Electron Density and Wavefunction -- THE KOHN-SHAM APPROACH -- First Theorem -- Second Theorem -- Kohn-Sham Energy -- KS Equations and Solution -- THE EXCHANGE-CORRELATION ENERGY FUNCTIONAL -- The Local Density Approximation (LDA) -- Generalized Gradient Approximation (GGA) -- Hybrid Functionals -- THE BASIS SETS -- PROS AND CONS OF DFT -- Pros -- Cons
|
| 505 |
8 |
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|a TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT) -- CONCLUDING REMARKS -- CONSENT FOR PUBLICATION -- CONFLICT OF INTEREST -- ACKNOWLEDGEMENTS -- REFERENCES -- Applications of DFT on Molecular Systems: How Gaussian Works -- INTRODUCTION -- GEOMETRY OPTIMIZATION AND FREQUENCY CALCULATIONS -- INTRODUCTION TO THE GAUSSIAN -- THERMODYNAMIC PARAMETERS IN GAUSSIAN -- POPULATION ANALYSIS IN GAUSSIAN: MOLECULAR ORBITALS AND ELECTRONIC PARAMETERS -- POPULATION ANALYSIS IN GAUSSIAN: ATOMIC CHARGES AND MULTIPOLE MOMENTS -- NMR CALCULATIONS IN GAUSSIAN -- NLO PARAMETERS IN GAUSSIAN -- NBO ANALYSIS IN GAUSSIAN
|
| 505 |
8 |
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|a TDDFT CALCULATION OF UV-VIS-NIR SPECTRUM IN GAUSSIAN -- CONCLUDING REMARKS -- CONSENT FOR PUBLICATION -- CONFLICT OF INTEREST -- ACKNOWLEDGEMENTS -- REFERENCES -- DFT Study on Some Synthetic Compounds: (2,6), (2,4) and (3,4) Dichloro Substituted Phenyl-N-(1,3-thiazol-2-yl) Acetamides -- INTRODUCTION -- MOLECULAR GEOMETRIES -- MOLECULAR ORBITALS AND ELECTRONIC PROPERTIES -- NBO ANALYSIS -- Charge Distribution -- Coordination Ability -- SCALING OF NORMAL MODES OF VIBRATION -- Higher Wavenumber Region (Above 1400 cm-1) -- Lower Wavenumber Region (Below 1400 cm-1)
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| 505 |
8 |
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|a Which is Better, Scale Factor or Scaling Equation? -- COMPARISON OF VIBRATIONAL MODES OF 24DTA AND 34DTA -- Phenyl Ring (R1) Vibrations -- Thiazol Ring (R2) Vibrations -- Fragment (-NHCOCH2-) Vibrations -- CONCLUDING REMARKS -- CONSENT FOR PUBLICATION -- CONFLICT OF INTEREST -- ACKNOWLEDGEMENTS -- REFERENCES -- DFT Study on an Unnatural Amino Acid: 4-Hydroxyproline -- INTRODUCTION -- CIS-4-HYDROXY-L-PROLINE AND TRANS-4-HYDROXY-L-PROLINE -- Structural Properties -- Vibrational Properties -- Spectral Region above 2800 cm-1 -- Spectral Region 1800-1000 cm-1 -- Spectral Region below 1000 cm-1
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| 505 |
8 |
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|a Electronic Properties -- CIS-4-HYDROXY-D-PROLINE AND ITS DIMER -- Molecular Geometry and Potential Energy Surface -- Frontier Orbitals, MESP Surfaces and Charge Distribution -- Inter-Molecular Interaction and NBO Analyses -- Vibrational Spectroscopic Analysis -- Ring Vibrations -- Groups Vibrations -- Electronic and Thermodynamic Parameters (Monomer and Dimer) -- CONCLUDING REMARKS -- CONSENT FOR PUBLICATION -- CONFLICT OF INTEREST -- ACKNOWLEDGEMENTS -- REFERENCES -- DFT Study on Some Natural Products: Triclisine, Rufescine, and Imerubrine -- INTRODUCTION -- TRICLISINE AND RUFESCINE
|
| 500 |
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|a Molecular Structures.
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| 500 |
|
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|a EBSCO eBook Academic Comprehensive Collection North America
|5 TMurS
|
| 650 |
|
0 |
|a Density functionals.
|
| 650 |
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0 |
|a Biomolecules.
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| 700 |
1 |
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|a Misra, Neeraj.
|
| 730 |
0 |
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|a WORLDSHARE SUB RECORDS
|
| 758 |
|
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|i has work:
|a DFT BASED STUDIES ON BIOACTIVE MOLECULES (Text)
|1 https://id.oclc.org/worldcat/entity/E39PD3wDpx6p6HvRVcM887qM6C
|4 https://id.oclc.org/worldcat/ontology/hasWork
|
| 776 |
0 |
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|i Print version:
|a Srivastava, Ambrish Kumar
|t DFT Based Studies on Bioactive Molecules
|d Singapore : Bentham Science Publishers,c2021
|z 9789814998376
|
| 856 |
4 |
0 |
|u https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=3010302&authtype=ip,sso&custid=s4672406
|z CONNECT
|3 eBooks on EBSCOhost
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|a Middle Tennessee State University
|b Main
|c James E. Walker Library
|d Electronic Resources
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