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A DFT and molecular docking study of xerantholide and its interaction with Neisseria gonorrhoeae carbonic anhydrase

Computational biology and chemistry, 2022-12, Vol.101, p.107779-107779, Article 107779

2022

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Mono and digallium selenide clusters as potential superhalogens

Journal of molecular modeling, 2015-03, Vol.21 (3), p.42-42, Article 42

2015

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Structure and Electron Detachment Energies of Al3P - and Al3P3

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-06, Vol.106 (24), p.5932-5937

2002

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First principles gas phase study of the structures, energetics and spectroscopic parameters of aluminium antimonide, AlxSby (x + y = 3, 5), clusters

The European physical journal. D, Atomic, molecular, and optical physics, 2013-08, Vol.67 (8)

2013

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Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)

Pure and applied chemistry, 2013-01, Vol.85 (9), p.1901-1918

2013

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Ionization energy reductions in small 2,5-dihydroxybenzoic acid-proline clusters

Journal of mass spectrometry., 2002-11, Vol.37 (11), p.1131-1140

2002

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On the structure and electron photodetachment spectra of Ga3P- and Ga3As

Chemical physics letters, 2002-08, Vol.361 (5-6), p.411-420

2002

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Ga2Te3 and Ga3Te2 clusters: understanding their structures, vibrational and energetic features using DFT and ab initio methods

Journal of materials science, 2012-05, Vol.47 (10), p.4332-4341

2012

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An ab Initio and Density Functional Study of Al3As, Al3As-, AlAs3, and AlAs3

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-08, Vol.106 (32), p.7390-7398

2002

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Copper and Silver Complexes Containing Organic Azide Ligands: Syntheses, Structures, and Theoretical Investigation of [HB(3,5-(CF3)2Pz)3]CuNNN(1-Ad) and [HB(3,5-(CF3)2Pz)3]AgN(1-Ad)NN (Where Pz = Pyrazolyl and 1-Ad = 1-Adamantyl)

Inorganic chemistry, 2000-08, Vol.39 (17), p.3894-3901

2000

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In-vitro anti-gonorrheal activity of a sesquiterpene lactone, xerantholide, isolated from the leaves of Pechuel-loeschea leubnitziae

South African journal of botany, 2022-07, Vol.147, p.314-318

2022

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On the Structure of Al2O3 and Photoelectron Spectra of Al2O2 - and Al2O3

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-02, Vol.103 (8), p.1109-1114

1999

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Ab initio and B3LYP–DFT calculations of GaP− and GaP2−: the electron affinities and vibrational frequencies of GaP and GaP2

Chemical physics letters, 2000-01, Vol.316 (1-2), p.151-159

2000

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On the photoelectron spectrum of Ga2P2

Chemical physics letters, 2000-11, Vol.330 (1-2), p.199-206

2000

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Molecular Structure of the AlO2 Dimer, Al2O4

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-08, Vol.102 (34), p.6877-6882

1998

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Structures and electron detachment energies of AlP2− and Al2P2

Chemical physics letters, 2000-04, Vol.321 (3-4), p.253-261

2000

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The cyclic MO2 (M=Al, Ga) systems: CCSD(T) and DFT studies of their structures, harmonic vibrational frequencies, and dissociation energies

Chemical physics letters, 1998-03, Vol.284 (5-6), p.331-338

1998

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Electron detachment energies of AlAs − and AlAs 2

Chemical physics letters, 2002, Vol.355 (3), p.249-256

2002

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On the molecular and electronic structure of GaO4

Computational and theoretical chemistry, 2011-03, Vol.964 (1-3), p.324-328

2011

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Unveiling the structural and electronic properties of the neutral and anionic gallium sulfide clusters

Structural chemistry, 2014-06, Vol.25 (3), p.755-766

2014

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First principles gas phase study of the structures, energetics and spectroscopic parameters of aluminium antimonide, Al x Sb y (x + y = 3, 5), clusters

The European physical journal. D, Atomic, molecular, and optical physics, 2013-08, Vol.67 (8), Article 171

2013

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Geometric and electronic structure of AlO 4 and AlO 4

Chemical physics letters, 2009, Vol.481 (4), p.169-172

2009

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Structures and electron detachment energies of Ga 2 S 3 - and Ga 3 S 2

Chemical physics letters, 2008-12, Vol.467 (1), p.23-27

2008

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Polarizabilities of aromatic six-membered rings: azines and 'inorganic benzenes'

Molecular physics, 1994-02, Vol.81 (3), p.557-567

1994

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Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)

Pure and applied chemistry, 2013-09, Vol.85 (9), p.1901-1918

2013

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A DFT and molecular docking study of xerantholide and its interaction with Neisseria gonorrhoeae carbonic anhydrase

Mono and digallium selenide clusters as potential superhalogens

Structure and Electron Detachment Energies of Al3P - and Al3P3

First principles gas phase study of the structures, energetics and spectroscopic parameters of aluminium antimonide, AlxSby (x + y = 3, 5), clusters

Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)

Ionization energy reductions in small 2,5-dihydroxybenzoic acid-proline clusters

On the structure and electron photodetachment spectra of Ga3P- and Ga3As

Ga2Te3 and Ga3Te2 clusters: understanding their structures, vibrational and energetic features using DFT and ab initio methods

An ab Initio and Density Functional Study of Al3As, Al3As-, AlAs3, and AlAs3

Copper and Silver Complexes Containing Organic Azide Ligands: Syntheses, Structures, and Theoretical Investigation of [HB(3,5-(CF3)2Pz)3]CuNNN(1-Ad) and [HB(3,5-(CF3)2Pz)3]AgN(1-Ad)NN (Where Pz = Pyrazolyl and 1-Ad = 1-Adamantyl)

In-vitro anti-gonorrheal activity of a sesquiterpene lactone, xerantholide, isolated from the leaves of Pechuel-loeschea leubnitziae

On the Structure of Al2O3 and Photoelectron Spectra of Al2O2 - and Al2O3

Ab initio and B3LYP–DFT calculations of GaP− and GaP2−: the electron affinities and vibrational frequencies of GaP and GaP2

On the photoelectron spectrum of Ga2P2

Molecular Structure of the AlO2 Dimer, Al2O4

Structures and electron detachment energies of AlP2− and Al2P2

The cyclic MO2 (M=Al, Ga) systems: CCSD(T) and DFT studies of their structures, harmonic vibrational frequencies, and dissociation energies

Electron detachment energies of AlAs − and AlAs 2

On the molecular and electronic structure of GaO4

Unveiling the structural and electronic properties of the neutral and anionic gallium sulfide clusters

First principles gas phase study of the structures, energetics and spectroscopic parameters of aluminium antimonide, Al x Sb y (x + y = 3, 5), clusters

Geometric and electronic structure of AlO 4 and AlO 4

Structures and electron detachment energies of Ga 2 S 3 - and Ga 3 S 2

Polarizabilities of aromatic six-membered rings: azines and 'inorganic benzenes'

Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)

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