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Story of Hydroboration: Experimentally Generated Mechanistic Insights

Organometallics, 2023-07, Vol.42 (13), p.1573-1578

2023

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Base Stacking and Sugar Orientations Contribute to Chiral Recognition of Single-Walled Carbon Nanotubes by Short ssDNAs

Journal of physical chemistry. C, 2023-10, Vol.127 (39), p.19759-19768

2023

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Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex

The journal of physical chemistry. B, 2021-11, Vol.125 (43), p.11996-12005

2021

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Electron–Vibrational Coupling and Fluorescence Spectra of Tetra‑, Penta‑, and Hexacoordinated Chlorophylls c 1 and c 2

The journal of physical chemistry. B, 2015-08, Vol.119 (32), p.10156-10169

2015

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Hydroboration of imines: intermolecular vs. intramolecular hydride transfer

New journal of chemistry, 2023-06, Vol.47 (24), p.11544-11556

2023

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Intriguing Intermolecular Interplay in Guanine Quartet Complexes with Alkali and Alkaline Earth Cations

The journal of physical chemistry. B, 2020-04, Vol.124 (15), p.3002-3014

2020

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O–H Stretch in Phenol and Its Hydrogen-Bonded Complexes: Band Position and Relaxation Pathways

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-01, Vol.116 (1), p.364-371

Petkovic, Milena

2012

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Carbodiphosphorane-Stabilized Parent Dioxophosphorane: A Valuable Synthetic HO2P Source

Journal of the American Chemical Society, 2022-04, Vol.144 (16), p.7357-7365

2022

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Alkaline earth cations binding mode tailors excited-state charge transfer properties of guanine quadruplex: A TDDFT study

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2022-02, Vol.267 (Pt 2), p.120584, Article 120584

2022

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Mechanistic insights on how hydroquinone disarms OH and OOH radicals

International journal of quantum chemistry, 2018-02, Vol.118 (4), p.n/a

2018

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Density functional theory study of crown ether-magnesium complexes: from a solvated ion to an ion trap

Physical chemistry chemical physics : PCCP, 2023-12, Vol.25 (47), p.32656-32665

2023

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Advances in verification of ReLU neural networks

Journal of global optimization, 2021-09, Vol.81 (1), p.109-152

2021

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Modulating Excited Charge-Transfer States of G‑Quartet Self-Assemblies by Earth Alkaline Cations and Hydration

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-10, Vol.124 (40), p.8101-8111

2020

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New Insight into Uracil Stacking in Water from ab Initio Molecular Dynamics

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2621-2632

2018

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When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms

Journal of computational chemistry, 2018-09, Vol.39 (23), p.1868-1877

2018

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A new insight into the photochemistry of avobenzone in gas phase and acetonitrile from ab initio calculations

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (32), p.22168-22178

2016

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Using Density Functional Theory To Study Neutral and Ionized Stacked Thymine Dimers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-10, Vol.120 (39), p.7704-7713

2016

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Decorated crown ethers as selective ion traps: Solvent’s role in crown’s preference towards a specific ion

Journal of molecular liquids, 2023-07, Vol.381, p.121791, Article 121791

2023

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Stability and Anharmonic N–H Stretching Frequencies of 1‑Methylthymine Dimers: Hydrogen Bonding versus π‑Stacking

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-03, Vol.120 (9), p.1536-1544

2016

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On the numerical treatment of interlaced target values: modeling, optimization and simulation of regulating valves in gas networks

Optimization and engineering, 2024-03, Vol.25 (1), p.491-527

2024

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Control of a photoswitching chelator by metal ions: DFT, NBO, and QTAIM analysis

International journal of quantum chemistry, 2016-01, Vol.116 (1), p.27-34

2016

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Bis(carbodicarbene)phosphenium trication: the case against hypervalency

Chemical communications (Cambridge, England), 2016-01, Vol.52 (63), p.9789-9792

2016

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Proton leap: shuttling of protons onto benzonitrile

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (6), p.3958-3969

2022

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The significance of the metal cation in guanine-quartet - metalloporphyrin complexes

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (1), p.574-584

2021

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Theoretical scrutinization of nine benzoic acid dimers: Stability and energy decomposition analysis

International journal of quantum chemistry, 2019-07, Vol.119 (13), p.n/a

2019

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Story of Hydroboration: Experimentally Generated Mechanistic Insights

Base Stacking and Sugar Orientations Contribute to Chiral Recognition of Single-Walled Carbon Nanotubes by Short ssDNAs

Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex

Electron–Vibrational Coupling and Fluorescence Spectra of Tetra‑, Penta‑, and Hexacoordinated Chlorophylls c 1 and c 2

Hydroboration of imines: intermolecular vs. intramolecular hydride transfer

Intriguing Intermolecular Interplay in Guanine Quartet Complexes with Alkali and Alkaline Earth Cations

O–H Stretch in Phenol and Its Hydrogen-Bonded Complexes: Band Position and Relaxation Pathways

Carbodiphosphorane-Stabilized Parent Dioxophosphorane: A Valuable Synthetic HO2P Source

Alkaline earth cations binding mode tailors excited-state charge transfer properties of guanine quadruplex: A TDDFT study

Mechanistic insights on how hydroquinone disarms OH and OOH radicals

Density functional theory study of crown ether-magnesium complexes: from a solvated ion to an ion trap

Advances in verification of ReLU neural networks

Modulating Excited Charge-Transfer States of G‑Quartet Self-Assemblies by Earth Alkaline Cations and Hydration

New Insight into Uracil Stacking in Water from ab Initio Molecular Dynamics

When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms

A new insight into the photochemistry of avobenzone in gas phase and acetonitrile from ab initio calculations

Using Density Functional Theory To Study Neutral and Ionized Stacked Thymine Dimers

Decorated crown ethers as selective ion traps: Solvent’s role in crown’s preference towards a specific ion

Stability and Anharmonic N–H Stretching Frequencies of 1‑Methylthymine Dimers: Hydrogen Bonding versus π‑Stacking

On the numerical treatment of interlaced target values: modeling, optimization and simulation of regulating valves in gas networks

Control of a photoswitching chelator by metal ions: DFT, NBO, and QTAIM analysis

Bis(carbodicarbene)phosphenium trication: the case against hypervalency

Proton leap: shuttling of protons onto benzonitrile

The significance of the metal cation in guanine-quartet - metalloporphyrin complexes

Theoretical scrutinization of nine benzoic acid dimers: Stability and energy decomposition analysis

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