Search Results

DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH 3 , PH 3 , and AsH 3 Molecules.

• Authors : Badran HM; Physics Department, College of Science & Arts, Najran University, Najran 11001, Saudi Arabia.; Eid KM

• Source: Molecules (Basel, Switzerland) [Molecules] 2024 May 07; Vol. 29 (10). Date of Electronic Publication: 2024 May 07.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

Synthesis, Cytotoxicity, and Photophysical Investigations of 2-Amino-4,6-diphenylnicotinonitriles: An Experimental and Theoretical Study.

• Authors : Al-Ghamdi AR; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.; Rahman S

Subjects: Antineoplastic Agents*/Antineoplastic Agents*/Antineoplastic Agents*/pharmacology ; Antineoplastic Agents*/Antineoplastic Agents*/Antineoplastic Agents*/chemical synthesis ; Antineoplastic Agents*/Antineoplastic Agents*/Antineoplastic Agents*/chemistry

• Source: Molecules (Basel, Switzerland) [Molecules] 2024 Apr 16; Vol. 29 (8). Date of Electronic Publication: 2024 Apr 16.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

Theoretical Investigation of Iridium Complex with Aggregation-Induced Emission Properties.

• Authors : Lodowski P; Institute of Chemistry, University of Silesia in Katowice, Szkolna 9, 40-006 Katowice, Poland.; Jaworska M

• Source: Molecules (Basel, Switzerland) [Molecules] 2024 Jan 24; Vol. 29 (3). Date of Electronic Publication: 2024 Jan 24.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

Real-Time Extension of TAO-DFT.

• Authors : Tsai HY; Department of Physics, National Taiwan University, Taipei 10617, Taiwan.; Chai JD

• Source: Molecules (Basel, Switzerland) [Molecules] 2023 Oct 24; Vol. 28 (21). Date of Electronic Publication: 2023 Oct 24.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

On the Jahn-Teller Effect in Silver Complexes of Dimethyl Amino Phenyl Substituted Phthalocyanine.

• Authors : Breza M; Department of Physical Chemistry, Slovak Technical University, Radlinskeho 9, SK-81237 Bratislava, Slovakia.

• Source: Molecules (Basel, Switzerland) [Molecules] 2023 Oct 10; Vol. 28 (20). Date of Electronic Publication: 2023 Oct 10.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

Talarolide A and Talaropeptides A-D: Potential Marine-Derived Therapeutic Peptides with Interesting Chemistry and Biological Activity Studied through Density Functional Theory (DFT) and Conceptual DFT.

• Authors : Flores-Holguín N; Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31136, Mexico.; Salas-Leiva JS

Subjects: Receptors, G-Protein-Coupled* ; Signal Transduction*; Density Functional Theory

• Source: Molecules (Basel, Switzerland) [Molecules] 2023 Sep 20; Vol. 28 (18). Date of Electronic Publication: 2023 Sep 20.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

Excited-State Dynamics Leading Either to Triplet Formation or Coordinative Expansion following Photolysis of Cu(II)-Porphyrins: A DFT, TD-DFT, Luminescence and Femtosecond Time-Resolved Absorbance Study.

• Authors : McGarry RJ; School of Chemical Sciences, Dublin City University, D09 V209 Dublin, Ireland.; Varvarezos L

• Source: Molecules (Basel, Switzerland) [Molecules] 2023 Aug 29; Vol. 28 (17). Date of Electronic Publication: 2023 Aug 29.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

Diaryl-Pyrano-Chromenes Atropisomers: Stereodynamics and Conformational Studies.

• Authors : Ciogli A; Department of Chemistry and Drug Technologies, Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Roma, Italy.; Fochetti A

Subjects: Benzopyrans*; Kinetics ; Molecular Conformation

• Source: Molecules (Basel, Switzerland) [Molecules] 2023 Jun 22; Vol. 28 (13). Date of Electronic Publication: 2023 Jun 22.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

Bracelet-like Complexes of Lithium Fluoride with Aromatic Tetraamides, and Their Potential for LiF-Mediated Self-Assembly: A DFT Study.

• Authors : Parra RD; Department of Chemistry and Biochemistry, DePaul University, Chicago, IL 60614, USA.

• Source: Molecules (Basel, Switzerland) [Molecules] 2023 Jun 16; Vol. 28 (12). Date of Electronic Publication: 2023 Jun 16.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

A DFT Study of Phosphate Ion Adsorption on Graphene Nanodots: Implications for Sensing.

• Authors : Shtepliuk I; Semiconductor Materials Division, Department of Physics, Chemistry and Biology-IFM, Linköping University, S-58183 Linköping, Sweden.

Subjects: Graphite*; Adsorption ; Density Functional Theory

• Source: Sensors (Basel, Switzerland) [Sensors (Basel)] 2023 Jun 16; Vol. 23 (12). Date of Electronic Publication: 2023 Jun 16.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101204366 Publication Model: Electronic Cited Medium: Internet ISSN: 1424-8220

Record details