Works matching AU Marques, Helder M.

Results: 30

Can Combined Electrostatic and Polarization Effects Alone Explain the F···F Negative-Negative Bonding in Simple Fluoro-Substituted Benzene Derivatives? A First-Principles Perspective.

Published in:

Computation, 2018, v. 6, n. 4, p. 51, doi. 10.3390/computation6040051

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

Probing the Nature of the CoIII Ion in Cobalamins - Spectroscopic and Structural Investigations of the Reactions of Aquacobalamin (Vitamin B12a) with Ambident Nucleophiles.

Published in:

European Journal of Inorganic Chemistry, 2003, v. 2003, n. 11, p. 2095

By:

Christopher B. Perry;
Manuel A. Fernandes;
Kenneth L. Brown;
Xiang Zou;
Edward J. Valente;
Helder M. Marques

Publication type:

Article

Does Chlorine in CH3Cl Behave as a Genuine Halogen Bond Donor?

Published in:

Crystals (2073-4352), 2020, v. 10, n. 3, p. 146, doi. 10.3390/cryst10030146

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Marques, Helder M.

Publication type:

Article

Towards the rational design of antimalarial drugs.

Published in:

South African Journal of Science, 1998, v. 94, n. 6, p. 277

By:

Egan[a], Timothy J.;
Hunter, Roger;
Kaschula, Catherine H.;
Marques[1], Helder M.;
Mavuso, Winile W.

Publication type:

Article

Methylammonium Tetrel Halide Perovskite Ion Pairs and Their Dimers: The Interplay between the Hydrogen-, Pnictogen- and Tetrel-Bonding Interactions.

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 13, p. 10554, doi. 10.3390/ijms241310554

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

The Tetrel Bond and Tetrel Halide Perovskite Semiconductors.

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 7, p. 6659, doi. 10.3390/ijms24076659

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

The Pnictogen Bond, Together with Other Non-Covalent Interactions, in the Rational Design of One-, Two- and Three-Dimensional Organic-Inorganic Hybrid Metal Halide Perovskite Semiconducting Materials, and Beyond.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 15, p. 8816, doi. 10.3390/ijms23158816

By:

Varadwaj, Arpita;
Varadwaj, Pradeep R.;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

The Stibium Bond or the Antimony-Centered Pnictogen Bond: The Covalently Bound Antimony Atom in Molecular Entities in Crystal Lattices as a Pnictogen Bond Donor.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 9, p. 4674, doi. 10.3390/ijms23094674

By:

Varadwaj, Arpita;
Varadwaj, Pradeep R.;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

Chalcogen Bonding in the Molecular Dimers of WCh 2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 3, p. 1263, doi. 10.3390/ijms23031263

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

Corrins and porphyrins: two of nature's pigments of life.

Published in:

Journal of Coordination Chemistry, 2024, v. 77, n. 11, p. 1161, doi. 10.1080/00958972.2024.2343109

By:

Marques, Helder M.

Publication type:

Article

The Bioinorganic Chemistry of the First Row d-Block Metal Ions—An Introduction.

Published in:

Inorganics, 2025, v. 13, n. 5, p. 137, doi. 10.3390/inorganics13050137

By:

Marques, Helder M.

Publication type:

Article

Definition of the Pnictogen Bond: A Perspective.

Published in:

Inorganics, 2022, v. 10, n. 10, p. 149, doi. 10.3390/inorganics10100149

By:

Varadwaj, Arpita;
Varadwaj, Pradeep R.;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

Chalcogen···Chalcogen Bonding in Molybdenum Disulfide, Molybdenum Diselenide and Molybdenum Ditelluride Dimers as Prototypes for a Basic Understanding of the Local Interfacial Chemical Bonding Environment in 2D Layered Transition Metal Dichalcogenides

Published in:

Inorganics, 2022, v. 10, n. 1, p. 11, doi. 10.3390/inorganics10010011

By:

Varadwaj, Pradeep R.;
Marques, Helder M.;
Varadwaj, Arpita;
Yamashita, Koichi

Publication type:

Article

Halogen Bonding: A Halogen-Centered Noncovalent Interaction Yet to Be Understood.

Published in:

Inorganics, 2019, v. 7, n. 3, p. 40, doi. 10.3390/inorganics7030040

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Marques, Helder M.

Publication type:

Article

Revealing Factors Influencing the Fluorine‐Centered Non‐Covalent Interactions in Some Fluorine‐Substituted Molecular Complexes: Insights from First‐Principles Studies.

Published in:

ChemPhysChem, 2018, v. 19, n. 12, p. 1486, doi. 10.1002/cphc.201800023

By:

Varadwaj, Arpita;
Varadwaj, Pradeep R.;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

C70 Fullerene Cage as a Novel Catalyst for Efficient Proton Transfer Reactions between Small Molecules: A Theoretical study.

Published in:

Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-46725-4

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Marques, Helder M.

Publication type:

Article

The Synthesis and Characterisation of Several Corroles.

Published in:

South African Journal of Chemistry, 2013, v. 66, p. S1

By:

Zipp, Caitlin F.;
Michael, Joseph P.;
Fernandes, Manuel A.;
Marques, Helder M.

Publication type:

Article

The Effect of Solvent on the Ligand Substitution Reactions of Aquacobalamin (Vitamin B12a).

Published in:

South African Journal of Chemistry, 2006, v. 59, p. 43

By:

Knapton, Leanne;
Marques, Helder M.

Publication type:

Article

Probing the cis and trans Influence in Cobalamin Chemistry by Electronic Spectroscopy.

Published in:

South African Journal of Chemistry, 2005, v. 58, p. 9

By:

Perry, Christopher B.;
Marques, Helder M.

Publication type:

Article

The haempeptides from cytochrome c. Exploring the basic chemistry of the iron porphyrins and...

Published in:

South African Journal of Chemistry, 1997, v. 50, n. 4, p. 166

By:

Marques, Helder M.;
Shongwe, Musa S.;
Munro, Orde Q.;
Egan, Timothy J.

Publication type:

Article

Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor.

Published in:

Scientific Reports, 2019, v. 9, n. 1, p. 1, doi. 10.1038/s41598-018-36218-1

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

Nature of halogen‐centered intermolecular interactions in crystal growth and design: Fluorine‐centered interactions in dimers in crystalline hexafluoropropylene as a prototype.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 20, p. 1836, doi. 10.1002/jcc.25836

By:

Varadwaj, Arpita;
Marques, Helder M.;
Varadwaj, Pradeep R.

Publication type:

Article

Halogen in materials design: Chloroammonium lead triiodide perovskite (ClNH3PbI3) a dynamical bandgap semiconductor in 3D for photovoltaics.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 23, p. 1902, doi. 10.1002/jcc.25366

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

Ammonia Synthesis over Transition Metal Catalysts: Reaction Mechanisms, Rate-Determining Steps, and Challenges.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 10, p. 4670, doi. 10.3390/ijms26104670

By:

Varadwaj, Pradeep R.;
Marques, Helder M.;
Grabowski, Ireneusz

Publication type:

Article

The physical chemistry of [M(HO)(NO)] (M = Mn, Co, Ni, Cu, Zn) complexes: computational studies of their structure, energetics and the topological properties of the electron density.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 711, doi. 10.1007/s00214-010-0781-z

By:

Varadwaj, Pradeep R.;
Marques, Helder M.

Publication type:

Article

Electron transfer in biological systems.

Published in:

Journal of Biological Inorganic Chemistry (JBIC), 2024, v. 29, n. 7, p. 641, doi. 10.1007/s00775-024-02076-8

By:

Marques, Helder M.

Publication type:

Article

Speciation and structure of ferriprotoporphyrin IX in aqueous solution: spectroscopic and diffusion measurements demonstrate dimerization, but not μ-oxo dimer formation.

Published in:

Journal of Biological Inorganic Chemistry (JBIC), 2007, v. 12, n. 1, p. 101, doi. 10.1007/s00775-006-0170-1

By:

de Villiers, Katherine A.;
Kaschula, Catherine H.;
Egan, Timothy J.;
Marques, Helder M.

Publication type:

Article

The Pnictogen Bond: The Covalently Bound Arsenic Atom in Molecular Entities in Crystals as a Pnictogen Bond Donor.

Published in:

Molecules, 2022, v. 27, n. 11, p. 3421, doi. 10.3390/molecules27113421

By:

Varadwaj, Arpita;
Varadwaj, Pradeep R.;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

The Phosphorus Bond, or the Phosphorus-Centered Pnictogen Bond: The Covalently Bound Phosphorus Atom in Molecular Entities and Crystals as a Pnictogen Bond Donor.

Published in:

Molecules, 2022, v. 27, n. 5, p. 1487, doi. 10.3390/molecules27051487

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Marques, Helder M.;
Yamashita, Koichi

Publication type:

Article

Is the Fluorine in Molecules Dispersive? Is Molecular Electrostatic Potential a Valid Property to Explore Fluorine-Centered Non-Covalent Interactions?

Published in:

Molecules, 2019, v. 24, n. 3, p. 379, doi. 10.3390/molecules24030379

By:

Varadwaj, Arpita;
Marques, Helder M.;
Varadwaj, Pradeep R.

Publication type:

Article

Works matching AU Marques, Helder M.

Can Combined Electrostatic and Polarization Effects Alone Explain the F···F Negative-Negative Bonding in Simple Fluoro-Substituted Benzene Derivatives? A First-Principles Perspective.

Probing the Nature of the Co<sup>III</sup> Ion in Cobalamins - Spectroscopic and Structural Investigations of the Reactions of Aquacobalamin (Vitamin B<sub>12a</sub>) with Ambident Nucleophiles.

Does Chlorine in CH3Cl Behave as a Genuine Halogen Bond Donor?

Towards the rational design of antimalarial drugs.

Methylammonium Tetrel Halide Perovskite Ion Pairs and Their Dimers: The Interplay between the Hydrogen-, Pnictogen- and Tetrel-Bonding Interactions.

The Tetrel Bond and Tetrel Halide Perovskite Semiconductors.

The Pnictogen Bond, Together with Other Non-Covalent Interactions, in the Rational Design of One-, Two- and Three-Dimensional Organic-Inorganic Hybrid Metal Halide Perovskite Semiconducting Materials, and Beyond.

The Stibium Bond or the Antimony-Centered Pnictogen Bond: The Covalently Bound Antimony Atom in Molecular Entities in Crystal Lattices as a Pnictogen Bond Donor.

Chalcogen Bonding in the Molecular Dimers of WCh 2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides.

Corrins and porphyrins: two of nature's pigments of life.

The Bioinorganic Chemistry of the First Row d-Block Metal Ions—An Introduction.

Definition of the Pnictogen Bond: A Perspective.

Chalcogen···Chalcogen Bonding in Molybdenum Disulfide, Molybdenum Diselenide and Molybdenum Ditelluride Dimers as Prototypes for a Basic Understanding of the Local Interfacial Chemical Bonding Environment in 2D Layered Transition Metal Dichalcogenides

Halogen Bonding: A Halogen-Centered Noncovalent Interaction Yet to Be Understood.

Revealing Factors Influencing the Fluorine‐Centered Non‐Covalent Interactions in Some Fluorine‐Substituted Molecular Complexes: Insights from First‐Principles Studies.

C<sub>70</sub> Fullerene Cage as a Novel Catalyst for Efficient Proton Transfer Reactions between Small Molecules: A Theoretical study.

The Synthesis and Characterisation of Several Corroles.

The Effect of Solvent on the Ligand Substitution Reactions of Aquacobalamin (Vitamin B<sub>12a</sub>).

Probing the cis and trans Influence in Cobalamin Chemistry by Electronic Spectroscopy.

The haempeptides from cytochrome c. Exploring the basic chemistry of the iron porphyrins and...

Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> hybrid organic-inorganic halide perovskite solar cell semiconductor.

Nature of halogen‐centered intermolecular interactions in crystal growth and design: Fluorine‐centered interactions in dimers in crystalline hexafluoropropylene as a prototype.

Halogen in materials design: Chloroammonium lead triiodide perovskite (ClNH<sub>3</sub>PbI<sub>3</sub>) a dynamical bandgap semiconductor in 3D for photovoltaics.

Ammonia Synthesis over Transition Metal Catalysts: Reaction Mechanisms, Rate-Determining Steps, and Challenges.

The physical chemistry of [M(HO)(NO)] (M = Mn, Co, Ni, Cu, Zn) complexes: computational studies of their structure, energetics and the topological properties of the electron density.

Electron transfer in biological systems.

Speciation and structure of ferriprotoporphyrin IX in aqueous solution: spectroscopic and diffusion measurements demonstrate dimerization, but not μ-oxo dimer formation.

The Pnictogen Bond: The Covalently Bound Arsenic Atom in Molecular Entities in Crystals as a Pnictogen Bond Donor.

The Phosphorus Bond, or the Phosphorus-Centered Pnictogen Bond: The Covalently Bound Phosphorus Atom in Molecular Entities and Crystals as a Pnictogen Bond Donor.

Is the Fluorine in Molecules Dispersive? Is Molecular Electrostatic Potential a Valid Property to Explore Fluorine-Centered Non-Covalent Interactions?