Density Functional Theory
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Published By De Gruyter

9783110568196

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Density Functional Theory ◽

10.1515/9783110568196-202 ◽

2018 ◽

pp. XIII-XIV

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8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods

Density Functional Theory ◽

10.1515/9783110568196-008 ◽

2018 ◽

pp. 123-134

Author(s):

Helen P. Kavitha ◽

Lydia Rhyman ◽

Ponnadurai Ramasami

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Dft Methods

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2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus

Density Functional Theory ◽

10.1515/9783110568196-002 ◽

2018 ◽

pp. 19-32

Author(s):

Lydia Rhyman ◽

Mahir Tursun ◽

Hassan H. Abdallah ◽

Yee Siew Choong ◽

Cemal Parlak ◽

...

Keyword(s):

Theoretical Investigation ◽

Ebola Virus ◽

Derivatives Of

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4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach γ-Al2O3:Ce3+Cu2+ industrial applications in optical components

Density Functional Theory ◽

10.1515/9783110568196-004 ◽

2018 ◽

pp. 49-64

Keyword(s):

Experimental Approach ◽

Industrial Applications ◽

Optical Components ◽

Phosphor Material

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Index

Density Functional Theory ◽

10.1515/9783110568196-012 ◽

2018 ◽

pp. 229-234

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7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations

Density Functional Theory ◽

10.1515/9783110568196-007 ◽

2018 ◽

pp. 113-122

Author(s):

Cecil N.M. Ouma ◽

Walter E. Meyer

Keyword(s):

Hybrid Functional ◽

Vacancy Complex

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6. DFT studies on storage and adsorption capacities of gases on MOFs

Density Functional Theory ◽

10.1515/9783110568196-006 ◽

2018 ◽

pp. 83-112

Author(s):

Archa Gulati ◽

Rita Kakkar

Keyword(s):

Dft Studies ◽

Adsorption Capacities

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11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods

Density Functional Theory ◽

10.1515/9783110568196-011 ◽

2018 ◽

pp. 193-228

Author(s):

Siddheshwar D. Jadhav ◽

Ponnadurai Ramasami ◽

Nagaiyan Sekar

Keyword(s):

Optical Properties ◽

Computational Methods ◽

Nonlinear Optical ◽

Substituent Effects ◽

Nonlinear Optical Properties ◽

Linear And Nonlinear

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10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers

Density Functional Theory ◽

10.1515/9783110568196-010 ◽

2018 ◽

pp. 147-192 ◽

Cited By ~ 1

Author(s):

M. Alcolea Palafox

Keyword(s):

Vibrational Spectra ◽

Dft Computations

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3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds

Density Functional Theory ◽

10.1515/9783110568196-003 ◽

2018 ◽

pp. 33-48

Author(s):

Ayşegül Gümüş ◽

Selçuk Gümüş

Keyword(s):

Delayed Fluorescence ◽

Fluorescence Properties ◽

Thermally Activated Delayed Fluorescence ◽

Thermally Activated

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