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Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift

Magnetochemistry, 2023-07, Vol.9 (7), p.172

2023

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Quantum chemical investigation of predominant conformation of the antibiotic azithromycin in water and DMSO solutions: thermodynamic and NMR analysis

Royal Society open science, 2023-10, Vol.10 (10), p.230409-230409

2023

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Quantum Chemical Investigation of the Interaction of Thalidomide Monomeric, Dimeric, Trimeric, and Tetrameric Forms with Guanine DNA Nucleotide Basis in DMSO and Water Solution: A Thermodynamic and NMR Spectroscopy Analysis

ACS omega, 2023-10, Vol.8 (40), p.37521-37539

2023

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Inclusion complex thermodynamics: The β-cyclodextrin and sertraline complex example

Journal of molecular graphics & modelling, 2015-11, Vol.62, p.11-17

2015

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DFT study of cisplatin@carbon nanohorns complexes

Journal of inorganic biochemistry, 2013-12, Vol.129, p.71-83

2013

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Theoretical calculations of 1H NMR chemical shifts for nitrogenated compounds in chloroform solution

Chemical physics, 2020-01, Vol.528, p.110479, Article 110479

2020

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Determination of Anticancer Zn(II)–Rutin Complex Structures in Solution through Density Functional Theory Calculations of 1H NMR and UV–VIS Spectra

ACS omega, 2020-02, Vol.5 (6), p.3030-3042

2020

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Experimental and theoretical NMR determination of isoniazid and sodium p-sulfonatocalix[n]arenes inclusion complexes

European journal of pharmaceutical sciences, 2012-10, Vol.47 (3), p.539-548

2012

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On the use OF 1H-NMR chemical shifts and thermodynamic data for the prediction of the predominant conformation of organic molecules in solution: the example of the flavonoid rutin

RSC advances, 2024-06, Vol.14 (27), p.19619-19635

2024

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Supramolecular Self-Assembly of Cyclodextrin and Higher Water Soluble Guest: Thermodynamics and Topological Studies

Journal of the American Chemical Society, 2008-07, Vol.130 (26), p.8426-8436

2008

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The 2‑Methoxy Group Orientation Regulates the Redox Potential Difference between the Primary (QA) and Secondary (QB) Quinones of Type II Bacterial Photosynthetic Reaction Centers

The journal of physical chemistry letters, 2014-08, Vol.5 (15), p.2506-2509

2014

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Chemically Modified Carbon Nanohorns as Nanovectors of the Cisplatin Drug: A Molecular Dynamics Study

Journal of chemical information and modeling, 2020-02, Vol.60 (2), p.500-512

2020

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An investigation of the predominant structure of antibiotic azithromycin in chloroform solution through NMR and thermodynamic analysis

Physical chemistry chemical physics : PCCP, 2022-09, Vol.24 (37), p.22845-22858

2022

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Conformational analysis and reactivity of naringenin

Journal of molecular structure, 2021-12, Vol.1245, p.131027, Article 131027

2021

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Unveiling the Molecular Structure of Antimalarial Drugs Chloroquine and Hydroxychloroquine in Solution through Analysis of 1H NMR Chemical Shifts

The journal of physical chemistry. B, 2021-04, Vol.125 (13), p.3321-3342

2021

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Quantum chemical investigation of beta-CD-catechin flavonoid encapsulation in solution through NMR analysis: an adequate controlled drug-delivery system

New journal of chemistry, 2021-08, Vol.45 (31), p.1491-1412

2021

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Conformational Analysis of 5,4′-Dihydroxy-7,5′,3′-trimethoxyisoflavone in Solution Using 1H NMR: A Density Functional Theory Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-06, Vol.124 (25), p.5182-5193

2020

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Unveiling the Molecular Structure of Antimalarial Drugs Chloroquine and Hydroxychloroquine in Solution through Analysis of 1 H NMR Chemical Shifts

The journal of physical chemistry. B, 2021-04, Vol.125 (13), p.3321-3342

2021

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Donor-acceptor diethynylsilane oligomers: A second-order nonlinear optical material

Journal of polymer science. Part B, Polymer physics, 2011-10, Vol.49 (19), p.1410-1419

2011

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Inclusion complexes between cisplatin and oxidized carbon nanostructures: A theoretical approach

Journal of inorganic biochemistry, 2018-01, Vol.178, p.134-143

2018

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A theoretical study of poly(p-phenylenes) and their cyclodextrin-based insulated molecular wires

Computational and theoretical chemistry, 2021-03, Vol.1197, p.113157, Article 113157

2021

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A DFT study of molecular structure and 1H NMR, IR, and UV‐Vis spectrum of Zn(II)‐kaempferol complexes: A metal‐flavonoid complex showing enhanced anticancer activity

International journal of quantum chemistry, 2018-12, Vol.118 (23), p.n/a

2018

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Theoretical Study of the Formation of Inclusion Complex between Cisplatin and Single-Wall Carbon Nanotube

Journal of physical chemistry. C, 2015-04, Vol.119 (15), p.8394-8401

2015

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Monte Carlo Simulation of Cisplatin Molecule in Aqueous Solution

The journal of physical chemistry. B, 2006-06, Vol.110 (24), p.12047-12054

2006

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The solvent effect on the aquation processes of the cis-dichloro(ethylenediammine)platinum(II) using continuum solvation models

Chemical physics letters, 2004-03, Vol.387 (1), p.182-187

2004

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Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift

Quantum chemical investigation of predominant conformation of the antibiotic azithromycin in water and DMSO solutions: thermodynamic and NMR analysis

Quantum Chemical Investigation of the Interaction of Thalidomide Monomeric, Dimeric, Trimeric, and Tetrameric Forms with Guanine DNA Nucleotide Basis in DMSO and Water Solution: A Thermodynamic and NMR Spectroscopy Analysis

Inclusion complex thermodynamics: The β-cyclodextrin and sertraline complex example

DFT study of cisplatin@carbon nanohorns complexes

Theoretical calculations of 1H NMR chemical shifts for nitrogenated compounds in chloroform solution

Determination of Anticancer Zn(II)–Rutin Complex Structures in Solution through Density Functional Theory Calculations of 1H NMR and UV–VIS Spectra

Experimental and theoretical NMR determination of isoniazid and sodium p-sulfonatocalix[n]arenes inclusion complexes

On the use OF 1H-NMR chemical shifts and thermodynamic data for the prediction of the predominant conformation of organic molecules in solution: the example of the flavonoid rutin

Supramolecular Self-Assembly of Cyclodextrin and Higher Water Soluble Guest: Thermodynamics and Topological Studies

The 2‑Methoxy Group Orientation Regulates the Redox Potential Difference between the Primary (QA) and Secondary (QB) Quinones of Type II Bacterial Photosynthetic Reaction Centers

Chemically Modified Carbon Nanohorns as Nanovectors of the Cisplatin Drug: A Molecular Dynamics Study

An investigation of the predominant structure of antibiotic azithromycin in chloroform solution through NMR and thermodynamic analysis

Conformational analysis and reactivity of naringenin

Unveiling the Molecular Structure of Antimalarial Drugs Chloroquine and Hydroxychloroquine in Solution through Analysis of 1H NMR Chemical Shifts

Quantum chemical investigation of beta-CD-catechin flavonoid encapsulation in solution through NMR analysis: an adequate controlled drug-delivery system

Conformational Analysis of 5,4′-Dihydroxy-7,5′,3′-trimethoxyisoflavone in Solution Using 1H NMR: A Density Functional Theory Approach

Unveiling the Molecular Structure of Antimalarial Drugs Chloroquine and Hydroxychloroquine in Solution through Analysis of 1 H NMR Chemical Shifts

Donor-acceptor diethynylsilane oligomers: A second-order nonlinear optical material

Inclusion complexes between cisplatin and oxidized carbon nanostructures: A theoretical approach

A theoretical study of poly(p-phenylenes) and their cyclodextrin-based insulated molecular wires

A DFT study of molecular structure and 1H NMR, IR, and UV‐Vis spectrum of Zn(II)‐kaempferol complexes: A metal‐flavonoid complex showing enhanced anticancer activity

Theoretical Study of the Formation of Inclusion Complex between Cisplatin and Single-Wall Carbon Nanotube

Monte Carlo Simulation of Cisplatin Molecule in Aqueous Solution

The solvent effect on the aquation processes of the cis-dichloro(ethylenediammine)platinum(II) using continuum solvation models

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