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Spectroscopical and Molecular Studies of Four Manganese(I) PhotoCORMs with Bioinspired Ligands Containing Non-Coordinated Phenol Groups

Molecules (Basel, Switzerland), 2023-04, Vol.28 (8), p.3439

2023

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Ureasil-Poly(ethylene oxide) Hybrid Matrix for Selective Adsorption and Separation of Dyes from Water

Langmuir, 2014-04, Vol.30 (13), p.3857-3868

2014

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CO, NO, and SO adsorption on Ni nanoclusters: a DFT investigation

Dalton transactions : an international journal of inorganic chemistry, 2020-05, Vol.49 (19), p.647-6417

2020

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The usefulness of energy decomposition schemes to rationalize host-guest interactions

Dalton transactions : an international journal of inorganic chemistry, 2020-12, Vol.49 (48), p.17457-17471

2020

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Stability Changes in Iridium Nanoclusters via Monoxide Adsorption: A DFT Study within the van der Waals Corrections

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (22), p.4805-4818

2021

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The bonding situation in heteromultimetallic carbonyl complexes

Dalton transactions : an international journal of inorganic chemistry, 2020-12, Vol.49 (46), p.16762-16771

2020

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The effect of different energy portions on the 2D/3D stability swapping for 13-atom metal clusters

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (11), p.6515-6524

2022

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Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

Organometallics, 2018-07, Vol.37 (13), p.2167-2176

2018

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Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations

New journal of chemistry, 2021-11, Vol.45 (42), p.19831-19841

2021

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Janusene as a silver ion scavenger: insights from computation

New journal of chemistry, 2022-01, Vol.46 (5), p.2393-244

2022

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Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-03, Vol.122 (12), p.3328-3336

2018

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A theoretical indicator of transition-metal nanoclusters applied in the carbon nanotube nucleation process: a DFT study

Dalton transactions : an international journal of inorganic chemistry, 2020-01, Vol.49 (2), p.492-53

2020

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Are DFT Methods Able to Predict Reduction Potentials of Ruthenium Nitrosyl Complexes Accurately?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-07, Vol.124 (30), p.6186-6192

2020

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What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host-guest interactions

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (34), p.19213-19222

2020

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Understanding the interplay between π-π and cation-π interactions in [janusene-Ag] host-guest systems: a computational approach

Dalton transactions : an international journal of inorganic chemistry, 2019-09, Vol.48 (35), p.13281-13292

2019

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Tracking the absence of anion-π interactions in modified [2](1,3,5)cyclophanes: insights from computation

New journal of chemistry, 2019-08, Vol.43 (33), p.13271-13281

2019

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Kinetics and adsorption calculations: insights into the MgO-catalyzed detoxification of simulants of organophosphorus biocides

Journal of materials chemistry. A, Materials for energy and sustainability, 2020-09, Vol.8 (36), p.1911-1921

2020

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Shedding light on the bonding situation of triangular and square heterometallic clusters: computational insight

New journal of chemistry, 2020-04, Vol.44 (13), p.579-587

2020

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Quest for Insight into Ultrashort C–H···π Proximities in Molecular “Iron Maidens”

Journal of organic chemistry, 2018-05, Vol.83 (9), p.5114-5122

2018

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Electrospray ionization tandem mass spectrometry of monoketone curcuminoids

Rapid communications in mass spectrometry, 2020-09, Vol.34 (S3), p.e8699-n/a

2020

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Exploring Synthetic Dihydrobenzofuran and Benzofuran Neolignans as Antiprotozoal Agents against Trypanosoma cruzi

Pharmaceutics, 2023-02, Vol.15 (3), p.754

2023

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Investigating Molecular Adsorption on Graphene-Supported Platinum Subnanoclusters: Insights from DFT + D3 Calculations

ACS omega, 2024-10, Vol.9 (39), p.41067-41083

2024

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Removal of the emerging contaminant bisphenol A by an ureasil–PEO hybrid membrane: experimental study and molecular dynamic simulation

Environmental science and pollution research international, 2017-08, Vol.24 (22), p.18421-18433

2017

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Copaifera duckei Oleoresin and Its Main Nonvolatile Terpenes: In Vitro Schistosomicidal Properties

Chemistry & biodiversity, 2016-10, Vol.13 (10), p.1348-1356

2016

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The Nature of the Interactions between Pt4 Cluster and the Adsorbates ·H, ·OH, and H2O

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (46), p.11731-11743

2008

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Spectroscopical and Molecular Studies of Four Manganese(I) PhotoCORMs with Bioinspired Ligands Containing Non-Coordinated Phenol Groups

Ureasil-Poly(ethylene oxide) Hybrid Matrix for Selective Adsorption and Separation of Dyes from Water

CO, NO, and SO adsorption on Ni nanoclusters: a DFT investigation

The usefulness of energy decomposition schemes to rationalize host-guest interactions

Stability Changes in Iridium Nanoclusters via Monoxide Adsorption: A DFT Study within the van der Waals Corrections

The bonding situation in heteromultimetallic carbonyl complexes

The effect of different energy portions on the 2D/3D stability swapping for 13-atom metal clusters

Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations

Janusene as a silver ion scavenger: insights from computation

Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach

A theoretical indicator of transition-metal nanoclusters applied in the carbon nanotube nucleation process: a DFT study

Are DFT Methods Able to Predict Reduction Potentials of Ruthenium Nitrosyl Complexes Accurately?

What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host-guest interactions

Understanding the interplay between π-π and cation-π interactions in [janusene-Ag] host-guest systems: a computational approach

Tracking the absence of anion-π interactions in modified [2](1,3,5)cyclophanes: insights from computation

Kinetics and adsorption calculations: insights into the MgO-catalyzed detoxification of simulants of organophosphorus biocides

Shedding light on the bonding situation of triangular and square heterometallic clusters: computational insight

Quest for Insight into Ultrashort C–H···π Proximities in Molecular “Iron Maidens”

Electrospray ionization tandem mass spectrometry of monoketone curcuminoids

Exploring Synthetic Dihydrobenzofuran and Benzofuran Neolignans as Antiprotozoal Agents against Trypanosoma cruzi

Investigating Molecular Adsorption on Graphene-Supported Platinum Subnanoclusters: Insights from DFT + D3 Calculations

Removal of the emerging contaminant bisphenol A by an ureasil–PEO hybrid membrane: experimental study and molecular dynamic simulation

Copaifera duckei Oleoresin and Its Main Nonvolatile Terpenes: In Vitro Schistosomicidal Properties

The Nature of the Interactions between Pt4 Cluster and the Adsorbates ·H, ·OH, and H2O

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