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Synthesis, characterization and application of CNTs@Co-MOF and FCNTs@Co-MOF as superior supercapacitor: Experimental and theoretical studies

Journal of molecular structure, 2025-02, Vol.1321, p.140161, Article 140161

2025

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Molecular structure and electronic properties of pyridylindolizine derivative containing phenyl and phenacyl groups: Comparison between semi-empirical calculations and experimental studies

Journal of molecular structure, 2013-02, Vol.1034, p.162-172

2013

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Molecular structure of 4-benzoyl-3-ethylcarboxylate 1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole: A combined experimental and theoretical study

Journal of molecular structure, 2012-04, Vol.1013, p.67-74

2012

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Molecular structure and vibrational and chemical shift assignments of 6-(2-hydroxyethyl)-2,3,4-triphenyl-2,6-dihydro-7 H-pyrazolo[3,4- d]pyridazin-7-one by DFT and ab initio HF calculations

Journal of molecular structure, 2011, Vol.985 (2), p.251-260

2011

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Molecular structure and vibrational and chemical shift assignments of 6-(2-hydroxyethyl)-2,3,4-triphenyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one by DFT and ab initio HF calculations

Journal of molecular structure, 2011-01, Vol.985 (2-3), p.251-260

2011

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Semi-empirical infrared spectra simulations of benzidine and its metal chloride complexes

Journal of molecular structure, 2003-09, Vol.658 (1), p.9-15

2003

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The glue that holds crystals together: a review

Journal of molecular structure, 2003-02, Vol.647 (1), p.9-16

2003

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Conformational and structural analysis of acrylamido-4-(2-aminoethyl)morpholine

Journal of molecular structure, 2002-12, Vol.642 (1), p.105-111

2002

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Molecular modelling of the polysubstitued (η 6-arene)-Cr(CO) 3 complex systems: application to the (η 6-arene)-Cr(CO) 3 systems reactivity

Journal of molecular structure, 1999-02, Vol.475 (2), p.261-272

1999

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Potential energy hypersurface and molecular flexibility

Journal of molecular structure, 1993-02, Vol.291 (2), p.255-269

KOCA, J

1993

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Conformational behavior and flexibility of terminally blocked alanine di- and tripeptides

Journal of molecular structure, 1993-02, Vol.291 (2), p.271-286

1993

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A comparison of the molecular surfaces of sandalwood odour molecules.: Conformational calculations on sandalwood odour VIII

Journal of molecular structure, 1993-07, Vol.296 (1), p.145-152

1993

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Conformation and hydration of acetylcholine

Journal of molecular structure, 1992-06, Vol.269 (1), p.231-241

1992

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Calculations of internal rotational pathways of peri substituted naphthalenes by molecular mechanics

Journal of molecular structure, 1990, Vol.216, p.279-295

1990

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MM2 calculations with atomic point charges modelling AM1 energy surfaces

Journal of molecular structure, 1993-01, Vol.291 (1), p.105-121

1993

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A modified MM2 force field for bleomycin analysis

Journal of molecular structure, 1992-02, Vol.265 (3), p.385-395

1992

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Conformational stability of some branched octanes

Journal of molecular structure, 1993-03, Vol.293, p.31-35

1993

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Conformational study of 3-azabicyclo[3.3.1]nonan-9β-ol and 3-alkylderivatives

Journal of molecular structure, 1993-03, Vol.293, p.43-48

1993

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Conformational transformations of bis(trifluorovinyl) derivatives of naphthalene and phenanthrene

Journal of molecular structure, 1992-10, Vol.273, p.305-315

1992

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The mechanism of metal incorporation into the cavity of macrocyclic ligands: a molecular mechanical analysis

Journal of molecular structure, 1991-05, Vol.245 (3), p.341-347

1991

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General relationship between ring structural and pseudorotational parameters of five-membered rings. Application to aminocarboxylato chelates in cobalt(III) complexes

Journal of molecular structure, 1992-08, Vol.271 (3), p.209-226

1992

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A molecular mechanics study of trans-stilbene

Journal of molecular structure, 1991-12, Vol.263, p.207-227

Mannfors, B.

1991

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Molecular mechanics calculations of systems with strong hydrogen bonds

Journal of molecular structure, 1992-01, Vol.265 (1), p.179-187

1992

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Spin-correlation orderings and their applications in benzenoid hydrocarbons: Spectroscopy and the structure of molecules and molecular systems

Journal of molecular structure, 1993, Vol.297, p.327-335

1993

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Structural studies on sesquiterpenes. II: Conformational analysis on 6β-eudesmanes by molecular mechanics (MM2) and theoretical 3JHH calculations

Journal of molecular structure, 1993, Vol.296 (1-2), p.153-162

1993

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Synthesis, characterization and application of CNTs@Co-MOF and FCNTs@Co-MOF as superior supercapacitor: Experimental and theoretical studies

Molecular structure and electronic properties of pyridylindolizine derivative containing phenyl and phenacyl groups: Comparison between semi-empirical calculations and experimental studies

Molecular structure of 4-benzoyl-3-ethylcarboxylate 1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole: A combined experimental and theoretical study

Molecular structure and vibrational and chemical shift assignments of 6-(2-hydroxyethyl)-2,3,4-triphenyl-2,6-dihydro-7 H-pyrazolo[3,4- d]pyridazin-7-one by DFT and ab initio HF calculations

Molecular structure and vibrational and chemical shift assignments of 6-(2-hydroxyethyl)-2,3,4-triphenyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one by DFT and ab initio HF calculations

Semi-empirical infrared spectra simulations of benzidine and its metal chloride complexes

The glue that holds crystals together: a review

Conformational and structural analysis of acrylamido-4-(2-aminoethyl)morpholine

Molecular modelling of the polysubstitued (η 6-arene)-Cr(CO) 3 complex systems: application to the (η 6-arene)-Cr(CO) 3 systems reactivity

Potential energy hypersurface and molecular flexibility

Conformational behavior and flexibility of terminally blocked alanine di- and tripeptides

A comparison of the molecular surfaces of sandalwood odour molecules.: Conformational calculations on sandalwood odour VIII

Conformation and hydration of acetylcholine

Calculations of internal rotational pathways of peri substituted naphthalenes by molecular mechanics

MM2 calculations with atomic point charges modelling AM1 energy surfaces

A modified MM2 force field for bleomycin analysis

Conformational stability of some branched octanes

Conformational study of 3-azabicyclo[3.3.1]nonan-9β-ol and 3-alkylderivatives

Conformational transformations of bis(trifluorovinyl) derivatives of naphthalene and phenanthrene

The mechanism of metal incorporation into the cavity of macrocyclic ligands: a molecular mechanical analysis

General relationship between ring structural and pseudorotational parameters of five-membered rings. Application to aminocarboxylato chelates in cobalt(III) complexes

A molecular mechanics study of trans-stilbene

Molecular mechanics calculations of systems with strong hydrogen bonds

Spin-correlation orderings and their applications in benzenoid hydrocarbons: Spectroscopy and the structure of molecules and molecular systems

Structural studies on sesquiterpenes. II: Conformational analysis on 6β-eudesmanes by molecular mechanics (MM2) and theoretical 3JHH calculations

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