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Accurate calculation of optically induced birefringences in chiral systems using efficient polarized basis sets

Physical chemistry chemical physics : PCCP, 2018-12, Vol.20 (47), p.29717-29723

2018

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Effect of N-phenyl substituent on thermal, optical, electrochemical and luminescence properties of 3-aminophthalimide derivatives

Scientific reports, 2023-11, Vol.13 (1), p.19801-19801, Article 19801

2023

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Systematic Analysis of the Role of Substituents in Oxiranes, Oxetanes, and Oxathietanes Chemical Shifts

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-03, Vol.125 (10), p.2077-2087

2021

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The ORP basis set designed for optical rotation calculations

Journal of computational chemistry, 2013-09, Vol.34 (23), p.2006-2013

2013

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New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

Journal of computational chemistry, 2013-02, Vol.34 (4), p.275-283

2013

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Synthesis and in vitro antiproliferative activity of thiazole-based nitrogen mustards: the hydrogen bonding interaction between model systems and nucleobases

Anti-cancer agents in medicinal chemistry, 2014-01, Vol.14 (9), p.1271

2014

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Efficient polarized basis sets for evaluation of static and dynamic molecular electric properties

International journal of quantum chemistry, 2016-07, Vol.116 (14), p.1084-1089

Baranowska-Łączkowska, Angelika

2016

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Small and efficient basis sets for the evaluation of accurate interaction-induced linear and non-linear electric properties in model hydrogen-bonded complexes

Molecular physics, 2015-11, Vol.113 (21), p.3362-3369

2015

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Synthesis and Physicochemical Characterization of Novel Dicyclopropyl-Thiazole Compounds as Nontoxic and Promising Antifungals

Materials, 2021-06, Vol.14 (13), p.3500

2021

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Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4119-4128

2015

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Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N2 intermolecular potential and microwave spectrum

Journal of computational chemistry, 2014-01, Vol.35 (3), p.199-203

2014

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Small and Efficient Basis Sets for the Evaluation of Accurate Interaction Energies: Aromatic Molecule–Argon Ground-State Intermolecular Potentials and Rovibrational States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-11, Vol.118 (44), p.10288-10297

2014

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Thiazole-based nitrogen mustards: Design, synthesis, spectroscopic studies, DFT calculation, molecular docking, and antiproliferative activity against selected human cancer cell lines

Journal of molecular structure, 2016-09, Vol.1119, p.139-150

2016

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The effect of intermolecular interactions on the electric dipole polarizabilities of nucleic acid base complexes

Chemical physics letters, 2013-01, Vol.555, p.230-234

2013

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New basis set for the prediction of the specific rotation in flexible biological molecules

RSC advances, 2016-01, Vol.6 (24), p.19897-19902

2016

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Triazene salts: Design, synthesis, ctDNA interaction, lipophilicity determination, DFT calculation, and antiproliferative activity against human cancer cell lines

Saudi pharmaceutical journal, 2019-03, Vol.27 (3), p.303-311

2019

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Applicability of medium-size basis sets in calculation of electric dipole dynamic polarisabilities and first hyperpolarisabilities of non-interacting molecules

Molecular physics, 2013-07, Vol.111 (9-11), p.1462-1469

2013

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Towards understanding the interaction of (S)-thalidomide with nucleobases

Archives of biochemistry and biophysics, 2020-10, Vol.693, p.108566, Article 108566

2020

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The B–H–B bridging interaction in B-substituted oxazaborolidine–borane complexes: a theoretical study

Structural chemistry, 2013-10, Vol.24 (5), p.1485-1492

2013

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Synthesis, antimicrobial evaluation and theoretical prediction of NMR chemical shifts of thiazole and selenazole derivatives with high antifungal activity against Candida spp

Journal of molecular structure, 2016-03, Vol.1108, p.427-437

2016

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Synthesis, lipophilicity determination, DFT calculation, antifungal and DPPH radical scavenging activities of tetrahydrothiophen-3-one based thiazoles

Journal of molecular structure, 2018-11, Vol.1171, p.717-725

2018

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Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N 2 intermolecular potential and microwave spectrum

Journal of computational chemistry, 2014-01, Vol.35 (3), p.199-203

2014

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Novel Azocoumarin Derivatives-Synthesis and Characterization

International journal of molecular sciences, 2022-05, Vol.23 (10), p.5767

2022

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Thiazoles with cyclopropyl fragment as antifungal, anticonvulsant, and anti-Toxoplasma gondii agents: synthesis, toxicity evaluation, and molecular docking study

Medicinal chemistry research, 2018, Vol.27 (9), p.2125-2140

2018

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Theoretical calculation of NMR shifts in newly developed antibacterial 4-formylbenzoic acid-based thiazoles

Theoretical chemistry accounts, 2018-03, Vol.137 (3), p.1-10, Article 46

2018

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Accurate calculation of optically induced birefringences in chiral systems using efficient polarized basis sets

Effect of N-phenyl substituent on thermal, optical, electrochemical and luminescence properties of 3-aminophthalimide derivatives

Systematic Analysis of the Role of Substituents in Oxiranes, Oxetanes, and Oxathietanes Chemical Shifts

The ORP basis set designed for optical rotation calculations

New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

Synthesis and in vitro antiproliferative activity of thiazole-based nitrogen mustards: the hydrogen bonding interaction between model systems and nucleobases

Efficient polarized basis sets for evaluation of static and dynamic molecular electric properties

Small and efficient basis sets for the evaluation of accurate interaction-induced linear and non-linear electric properties in model hydrogen-bonded complexes

Synthesis and Physicochemical Characterization of Novel Dicyclopropyl-Thiazole Compounds as Nontoxic and Promising Antifungals

Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities

Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N2 intermolecular potential and microwave spectrum

Small and Efficient Basis Sets for the Evaluation of Accurate Interaction Energies: Aromatic Molecule–Argon Ground-State Intermolecular Potentials and Rovibrational States

Thiazole-based nitrogen mustards: Design, synthesis, spectroscopic studies, DFT calculation, molecular docking, and antiproliferative activity against selected human cancer cell lines

The effect of intermolecular interactions on the electric dipole polarizabilities of nucleic acid base complexes

New basis set for the prediction of the specific rotation in flexible biological molecules

Triazene salts: Design, synthesis, ctDNA interaction, lipophilicity determination, DFT calculation, and antiproliferative activity against human cancer cell lines

Applicability of medium-size basis sets in calculation of electric dipole dynamic polarisabilities and first hyperpolarisabilities of non-interacting molecules

Towards understanding the interaction of (S)-thalidomide with nucleobases

The B–H–B bridging interaction in B-substituted oxazaborolidine–borane complexes: a theoretical study

Synthesis, antimicrobial evaluation and theoretical prediction of NMR chemical shifts of thiazole and selenazole derivatives with high antifungal activity against Candida spp

Synthesis, lipophilicity determination, DFT calculation, antifungal and DPPH radical scavenging activities of tetrahydrothiophen-3-one based thiazoles

Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N 2 intermolecular potential and microwave spectrum

Novel Azocoumarin Derivatives-Synthesis and Characterization

Thiazoles with cyclopropyl fragment as antifungal, anticonvulsant, and anti-Toxoplasma gondii agents: synthesis, toxicity evaluation, and molecular docking study

Theoretical calculation of NMR shifts in newly developed antibacterial 4-formylbenzoic acid-based thiazoles

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