DFT Based Studies on Bioactive Molecules:
This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory (DFT) on selected molecular systems. The salient features of the book include concise and complete coverage of DFT on biologically active molecules, a basic guide to DFT for beginners f...
Gespeichert in:
| 1. Verfasser: | |
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| Weitere Verfasser: | |
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Singapore :
Bentham Science Publishers,
2021.
|
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Zusammenfassung: | This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory (DFT) on selected molecular systems. The salient features of the book include concise and complete coverage of DFT on biologically active molecules, a basic guide to DFT for beginners followed by its computational application using a powerful Gaussian program. Subsequently, discussions on synthetic compounds, amino acids, and natural products have been offered by the authors for the benefit of the reader. The book also features an exclusive chapter on the quantum theory of atoms in molecules and is supplemented by an appendix on the Gaussian output for methane. Key Features:· basic introduction of density functional theory· practical introduction to Gaussian program· interpretation of input and output files· explanation of calculated parameters· examples of several bioactive molecules (syenthetic and natural)· correlation between theory and experiments· exploration of the hydrogen bonds· appendix covering Gaussian outputs for methane· beginner friendly text· references at the end of each chapter DFT Based Studies on Bioactive Molecules is a suitable handbook for academics, students and researchers who are learning the basic biophysics and computational chemistry of bioactive molecules with reference to DFT models. |
| Beschreibung: | Description based upon print version of record. Molecular Structures. |
| Beschreibung: | 1 online resource (216 p.) |
| ISBN: | 9814998362 9789814998369 |
Internformat
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| 245 | 1 | 0 | |a DFT Based Studies on Bioactive Molecules |h [electronic resource]. |
| 260 | |a Singapore : |b Bentham Science Publishers, |c 2021. | ||
| 300 | |a 1 online resource (216 p.) | ||
| 500 | |a Description based upon print version of record. | ||
| 505 | 0 | |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 | |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 | |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) | |
| 505 | 8 | |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 | |
| 505 | 8 | |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 | |a Molecular Structures. | ||
| 520 | |a This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory (DFT) on selected molecular systems. The salient features of the book include concise and complete coverage of DFT on biologically active molecules, a basic guide to DFT for beginners followed by its computational application using a powerful Gaussian program. Subsequently, discussions on synthetic compounds, amino acids, and natural products have been offered by the authors for the benefit of the reader. The book also features an exclusive chapter on the quantum theory of atoms in molecules and is supplemented by an appendix on the Gaussian output for methane. Key Features:· basic introduction of density functional theory· practical introduction to Gaussian program· interpretation of input and output files· explanation of calculated parameters· examples of several bioactive molecules (syenthetic and natural)· correlation between theory and experiments· exploration of the hydrogen bonds· appendix covering Gaussian outputs for methane· beginner friendly text· references at the end of each chapter DFT Based Studies on Bioactive Molecules is a suitable handbook for academics, students and researchers who are learning the basic biophysics and computational chemistry of bioactive molecules with reference to DFT models. | ||
| 650 | 0 | |a Density functionals. |0 http://id.loc.gov/authorities/subjects/sh85036851 | |
| 650 | 0 | |a Biomolecules. |0 http://id.loc.gov/authorities/subjects/sh85014249 | |
| 650 | 6 | |a Fonctionnelles densité. | |
| 650 | 6 | |a Biomolécules. | |
| 650 | 7 | |a Biomolecules |2 fast | |
| 650 | 7 | |a Density functionals |2 fast | |
| 653 | |a Biophysics | ||
| 653 | |a Science | ||
| 700 | 1 | |a Misra, Neeraj. | |
| 758 | |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 | 8 | |i Print version: |a Srivastava, Ambrish Kumar |t DFT Based Studies on Bioactive Molecules |d Singapore : Bentham Science Publishers,c2021 |z 9789814998376 |
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| author | Srivastava, Ambrish Kumar |
| author2 | Misra, Neeraj |
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| callnumber-search | QD462.6.D45 |
| callnumber-sort | QD 3462.6 D45 |
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| contents | 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 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 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) 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 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 |
| ctrlnum | (OCoLC)1273979403 |
| dewey-full | 541.28 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.28 |
| dewey-search | 541.28 |
| dewey-sort | 3541.28 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| format | Electronic eBook |
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| id | ZDB-4-EBA-on1273979403 |
| illustrated | Not Illustrated |
| indexdate | 2024-11-27T13:30:25Z |
| institution | BVB |
| isbn | 9814998362 9789814998369 |
| language | English |
| oclc_num | 1273979403 |
| open_access_boolean | |
| owner | MAIN DE-863 DE-BY-FWS |
| owner_facet | MAIN DE-863 DE-BY-FWS |
| physical | 1 online resource (216 p.) |
| psigel | ZDB-4-EBA |
| publishDate | 2021 |
| publishDateSearch | 2021 |
| publishDateSort | 2021 |
| publisher | Bentham Science Publishers, |
| record_format | marc |
| spelling | Srivastava, Ambrish Kumar. DFT Based Studies on Bioactive Molecules [electronic resource]. Singapore : Bentham Science Publishers, 2021. 1 online resource (216 p.) Description based upon print version of record. 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 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 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) 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 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 Molecular Structures. This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory (DFT) on selected molecular systems. The salient features of the book include concise and complete coverage of DFT on biologically active molecules, a basic guide to DFT for beginners followed by its computational application using a powerful Gaussian program. Subsequently, discussions on synthetic compounds, amino acids, and natural products have been offered by the authors for the benefit of the reader. The book also features an exclusive chapter on the quantum theory of atoms in molecules and is supplemented by an appendix on the Gaussian output for methane. Key Features:· basic introduction of density functional theory· practical introduction to Gaussian program· interpretation of input and output files· explanation of calculated parameters· examples of several bioactive molecules (syenthetic and natural)· correlation between theory and experiments· exploration of the hydrogen bonds· appendix covering Gaussian outputs for methane· beginner friendly text· references at the end of each chapter DFT Based Studies on Bioactive Molecules is a suitable handbook for academics, students and researchers who are learning the basic biophysics and computational chemistry of bioactive molecules with reference to DFT models. Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Biomolecules. http://id.loc.gov/authorities/subjects/sh85014249 Fonctionnelles densité. Biomolécules. Biomolecules fast Density functionals fast Biophysics Science Misra, Neeraj. has work: DFT BASED STUDIES ON BIOACTIVE MOLECULES (Text) https://id.oclc.org/worldcat/entity/E39PD3wDpx6p6HvRVcM887qM6C https://id.oclc.org/worldcat/ontology/hasWork Print version: Srivastava, Ambrish Kumar DFT Based Studies on Bioactive Molecules Singapore : Bentham Science Publishers,c2021 9789814998376 FWS01 ZDB-4-EBA FWS_PDA_EBA https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=3010302 Volltext |
| spellingShingle | Srivastava, Ambrish Kumar DFT Based Studies on Bioactive Molecules 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 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 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) 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 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 Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Biomolecules. http://id.loc.gov/authorities/subjects/sh85014249 Fonctionnelles densité. Biomolécules. Biomolecules fast Density functionals fast |
| subject_GND | http://id.loc.gov/authorities/subjects/sh85036851 http://id.loc.gov/authorities/subjects/sh85014249 |
| title | DFT Based Studies on Bioactive Molecules |
| title_auth | DFT Based Studies on Bioactive Molecules |
| title_exact_search | DFT Based Studies on Bioactive Molecules |
| title_full | DFT Based Studies on Bioactive Molecules [electronic resource]. |
| title_fullStr | DFT Based Studies on Bioactive Molecules [electronic resource]. |
| title_full_unstemmed | DFT Based Studies on Bioactive Molecules [electronic resource]. |
| title_short | DFT Based Studies on Bioactive Molecules |
| title_sort | dft based studies on bioactive molecules |
| topic | Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Biomolecules. http://id.loc.gov/authorities/subjects/sh85014249 Fonctionnelles densité. Biomolécules. Biomolecules fast Density functionals fast |
| topic_facet | Density functionals. Biomolecules. Fonctionnelles densité. Biomolécules. Biomolecules Density functionals |
| url | https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=3010302 |
| work_keys_str_mv | AT srivastavaambrishkumar dftbasedstudiesonbioactivemolecules AT misraneeraj dftbasedstudiesonbioactivemolecules |