Density functional theory of molecular structure for thin diblock copolymer films on chemically heterogeneous surfaces

The Journal of Chemical Physics ◽

10.1063/1.478651 ◽

1999 ◽

Vol 110 (15) ◽

pp. 7483-7490 ◽

Author(s):

Shyamal K. Nath ◽

Paul F. Nealey ◽

Juan J. de Pablo

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Diblock Copolymer ◽

Density Functional ◽

Heterogeneous Surfaces ◽

Functional Theory ◽

Copolymer Films

Download Full-text

Solvents-Induced Structure Transitions in Copolymer Films

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.684.94 ◽

2013 ◽

Vol 684 ◽

pp. 94-98 ◽

Author(s):

Ling Zhou ◽

Yong Liu ◽

Bing Hua Sun

Keyword(s):

Density Functional Theory ◽

Phase Transitions ◽

Phase Diagrams ◽

Diblock Copolymer ◽

Density Functional ◽

Packing Fraction ◽

Functional Theory ◽

Copolymer Films ◽

Selective Solvents ◽

Induced Structure

Structure transitions induced by selective solvents in diblock copolymer films are investigated by density functional theory. By changing the selectivity and the packing fraction of selective solvents, the disorder-lamellar transition, the position switched lamellar phase transitions and the reentrant transitions are observed. Phase diagrams are constructed to clarify these effects. The results provide an effective way to control the transitions between the different microstructures.

Download Full-text

MOLECULAR STRUCTURE, QUANTUM CHEMICAL AND SPECTROSCOPIC PROPERTIES OF 2,6–DIBROMONAPHTHALENE BY DENSITY FUNCTIONAL THEORY CALCULATIONS

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131834 ◽

2021 ◽

pp. 131834

Author(s):

Tevfik Raci SERTBAKAN ◽

Fatmanur ÖZÇELİK

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Quantum Chemical ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Properties ◽

Functional Theory

Download Full-text

Molecular Structure and Hydrogen Bonding of 2-Aminoethanol, 1-Amino-2-Propanol, 3-Amino-1-Propanol, and Binary Mixtures with Water Studied by Fourier Transform Near-Infrared Spectroscopy and Density Functional Theory Calculations

Applied Spectroscopy ◽

10.1366/000370210790918445 ◽

2010 ◽

Vol 64 (3) ◽

pp. 351-359 ◽

Author(s):

Krzysztof Zdzisław Haufa ◽

Mirosław Antoni Czarnecki

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Hydrogen Bonding ◽

Fourier Transform ◽

Infrared Spectroscopy ◽

Near Infrared Spectroscopy ◽

Density Functional ◽

Near Infrared ◽

Density Functional Theory Calculations ◽

Functional Theory

Download Full-text

Molecular structure-property engineering of low-band-gap copolymers, based on fluorene, for efficient bulk heterojunction solar cells: A density functional theory study

Polymer Engineering & Science ◽

10.1002/pen.23354 ◽

2012 ◽

Vol 53 (5) ◽

pp. 1040-1052 ◽

Author(s):

A. Mabrouk ◽

A. Azazi ◽

K. Alimi

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Solar Cells ◽

Band Gap ◽

Density Functional ◽

Bulk Heterojunction ◽

Density Functional Theory Study ◽

Structure Property ◽

Functional Theory ◽

Heterojunction Solar Cells

Download Full-text

Vibrational Assignments, First-Order Hyperpolarizability and Molecular Structure of 5-(2-Chlorphenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one by Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2013.14622 ◽

2013 ◽

Vol 25 (12) ◽

pp. 6771-6776 ◽

Author(s):

M. Prasath ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Vibrational Assignments ◽

First Order ◽

Download Full-text

Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.008 ◽

2015 ◽

Vol 136 ◽

pp. 1227-1242 ◽

Author(s):

Noureddine Issaoui ◽

Houcine Ghalla ◽

S. Muthu ◽

H.T. Flakus ◽

Brahim Oujia

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Hartree Fock ◽

Download Full-text

Study of vibrational spectra, normal coordinate analysis and molecular structure of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine using density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.10.120 ◽

2014 ◽

Vol 121 ◽

pp. 420-429 ◽

Author(s):

S. Muthu ◽

A. Prabakaran

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Functional Theory

Download Full-text

Molecular structure, vibrational and chemical shift assignments of 8-hydroxy-1-methylquinolinium iodide hydrate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.01.037 ◽

2008 ◽

Vol 71 (3) ◽

pp. 760-765 ◽

Author(s):

Yusuf Atalay ◽

Davut Avcı ◽

Adil Başoğlu

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Chemical Shift ◽

Ab Initio ◽

Density Functional ◽

Chemical Shift Assignments ◽

Functional Theory ◽

Hartree Fock ◽

Hf Calculations

Download Full-text

Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.084 ◽

2016 ◽

Vol 152 ◽

pp. 509-522 ◽

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

Download Full-text

Molecular structure–redox potential relationship for organic electrode materials: density functional theory–Machine learning approach

Materials Today Energy ◽

10.1016/j.mtener.2020.100482 ◽

2020 ◽

Vol 17 ◽

pp. 100482

Author(s):

O. Allam ◽

R. Kuramshin ◽

Z. Stoichev ◽

B.W. Cho ◽

S.W. Lee ◽

...

Keyword(s):

Molecular Structure ◽

Machine Learning ◽

Density Functional Theory ◽

Redox Potential ◽

Density Functional ◽

Electrode Materials ◽

Learning Approach ◽

Functional Theory ◽

Machine Learning Approach ◽

Organic Electrode

Download Full-text