Determination of the electron effective band mass in amorphous carbon from density-functional theory calculations

J. T. Titantah; D. Lamoen

doi:10.1103/physrevb.70.033101

Determination of the electron effective band mass in amorphous carbon from density-functional theory calculations

Physical Review B ◽

10.1103/physrevb.70.033101 ◽

2004 ◽

Vol 70 (3) ◽

Cited By ~ 25

Author(s):

J. T. Titantah ◽

D. Lamoen

Keyword(s):

Density Functional Theory ◽

Amorphous Carbon ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Determination of the Absolute Configurations of Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism, and Optical Rotation: The Iridoids Plumericin and Isoplumericin

The Journal of Organic Chemistry ◽

10.1021/jo070155q ◽

2007 ◽

Vol 72 (9) ◽

pp. 3521-3536 ◽

Cited By ~ 75

Author(s):

P. J. Stephens ◽

J. J. Pan ◽

F. J. Devlin ◽

K. Krohn ◽

T. Kurtán

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

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Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: The iso-schizozygane alkaloids isoschizogaline and isoschizogamine

Chirality ◽

10.1002/chir.20466 ◽

2008 ◽

Vol 20 (3-4) ◽

pp. 454-470 ◽

Cited By ~ 52

Author(s):

Philip J. Stephens ◽

Jian-Jung Pan ◽

Frank J. Devlin ◽

Marie Urbanová ◽

Ondřej Julínek ◽

...

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

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Determination of Anticancer Zn(II)–Rutin Complex Structures in Solution through Density Functional Theory Calculations of 1H NMR and UV–VIS Spectra

ACS Omega ◽

10.1021/acsomega.9b04174 ◽

2020 ◽

Vol 5 (6) ◽

pp. 3030-3042 ◽

Cited By ~ 3

Author(s):

Haroldo C. Da Silva ◽

Leonardo A. De Souza ◽

Hélio F. Dos Santos ◽

Wagner B. De Almeida

Keyword(s):

Density Functional Theory ◽

1H Nmr ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Complex Structures ◽

Functional Theory

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Determination of the Absolute Configurations of Pharmacological Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism: The New Cytotoxic Iridoid Prismatomerin

The Journal of Organic Chemistry ◽

10.1021/jo071183b ◽

2007 ◽

Vol 72 (20) ◽

pp. 7641-7649 ◽

Cited By ~ 68

Author(s):

Philip J. Stephens ◽

Jian-Jung Pan ◽

Karsten Krohn

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

The Absolute ◽

Circular Dichroïsm

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19F Magic Angle Spinning NMR Spectroscopy and Density Functional Theory Calculations of Fluorosubstituted Tryptophans: Integrating Experiment and Theory for Accurate Determination of Chemical Shift Tensors

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b00377 ◽

2018 ◽

Vol 122 (23) ◽

pp. 6148-6155 ◽

Cited By ~ 11

Author(s):

Manman Lu ◽

Sucharita Sarkar ◽

Mingzhang Wang ◽

Jodi Kraus ◽

Matthew Fritz ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Accurate Determination ◽

Density Functional Theory Calculations ◽

Magic Angle Spinning ◽

Magic Angle ◽

Functional Theory ◽

Chemical Shift Tensors ◽

Angle Spinning

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σ-Bond Metathesis between M–X and RC(O)X′ (M = Pt, Pd; X, X′ = Cl, Br, I): Facile Determination of the Relative ΔG Values of the Oxidative Additions of RC(O)X to an M(0) Complex, Evidence by Density Functional Theory Calculations, and Synthetic Applications

Organometallics ◽

10.1021/om400157a ◽

2013 ◽

Vol 32 (6) ◽

pp. 2026-2032 ◽

Cited By ~ 8

Author(s):

Hitoshi Kuniyasu ◽

Atsushi Sanagawa ◽

Daisuke Nakane ◽

Takanori Iwasaki ◽

Nobuaki Kambe ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Oxidative Additions

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ChemInform Abstract: Determination of the Absolute Configurations of Pharmacological Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism: The New Cytotoxic Iridoid Prismatomerin.

ChemInform ◽

10.1002/chin.200806164 ◽

2008 ◽

Vol 39 (6) ◽

Author(s):

Philip J. Stephens ◽

Jian-Jung Pan ◽

Karsten Krohn

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

The Absolute ◽

Circular Dichroïsm

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Determination of Absolute Configuration Using Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism: Chiral Alkenes

The Journal of Organic Chemistry ◽

10.1021/jo060755+ ◽

2006 ◽

Vol 71 (16) ◽

pp. 6074-6098 ◽

Cited By ~ 117

Author(s):

D. M. McCann ◽

P. J. Stephens

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Determination Of Absolute Configuration ◽

Circular Dichroïsm

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Determination of the Absolute Configuration of [32](1,4)Barrelenophanedicarbonitrile Using Concerted Time-Dependent Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism

Journal of the American Chemical Society ◽

10.1021/ja049185q ◽

2004 ◽

Vol 126 (24) ◽

pp. 7514-7521 ◽

Cited By ~ 89

Author(s):

P. J. Stephens ◽

D. M. McCann ◽

F. J. Devlin ◽

J. R. Cheeseman ◽

M. J. Frisch

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Dependent Density

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Determination of trace metal concentration in compost, DAP, and TSP fertilizers by neutron activation analysis (NAA) and insights from density functional theory calculations

Environmental Monitoring and Assessment ◽

10.1007/s10661-017-6328-1 ◽

2017 ◽

Vol 189 (12) ◽

Cited By ~ 1

Author(s):

Md Sajjadur Rahman ◽

Syed Mohammod Hossain ◽

Mir Tamzid Rahman ◽

Mohammad A. Halim ◽

Mohammad Niaz Ishtiak ◽

...

Keyword(s):

Density Functional Theory ◽

Neutron Activation Analysis ◽

Activation Analysis ◽

Neutron Activation ◽

Trace Metal ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Trace Metal Concentration ◽

Functional Theory

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