163 related articles for article (PubMed ID: 38242917)
21. The predictive power of aromaticity: quantitative correlation between aromaticity and ionization potentials and HOMO-LUMO gaps in oligomers of benzene, pyrrole, furan, and thiophene.
Gershoni-Poranne R; Rahalkar AP; Stanger A
Phys Chem Chem Phys; 2018 May; 20(21):14808-14817. PubMed ID: 29780983
[TBL] [Abstract][Full Text] [Related]
22. Accurate GW frontier orbital energies of 134 kilo molecules.
Fediai A; Reiser P; Peña JEO; Friederich P; Wenzel W
Sci Data; 2023 Sep; 10(1):581. PubMed ID: 37669957
[TBL] [Abstract][Full Text] [Related]
23. Identification and quantification of six-ring C₂₆H₁₆ cata-condensed polycyclic aromatic hydrocarbons in a complex mixture of polycyclic aromatic hydrocarbons from coal tar.
Oña-Ruales JO; Sharma AK; Wise SA
Anal Bioanal Chem; 2015 Dec; 407(30):9165-76. PubMed ID: 26449848
[TBL] [Abstract][Full Text] [Related]
24. QMugs, quantum mechanical properties of drug-like molecules.
Isert C; Atz K; Jiménez-Luna J; Schneider G
Sci Data; 2022 Jun; 9(1):273. PubMed ID: 35672335
[TBL] [Abstract][Full Text] [Related]
25. 4N electron aromatic cycles in polycyclic hydrocarbons.
Mauksch M; Tsogoeva SB
Phys Chem Chem Phys; 2017 May; 19(21):14066-14072. PubMed ID: 28518193
[TBL] [Abstract][Full Text] [Related]
26. Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics.
Yönder Ö; Schmitz G; Hättig C; Schmid R; Debiagi P; Hasse C; Locaspi A; Faravelli T
J Phys Chem A; 2020 Nov; 124(46):9626-9637. PubMed ID: 33147026
[TBL] [Abstract][Full Text] [Related]
27. Comprehensive exploration of graphically defined reaction spaces.
Zhao Q; Vaddadi SM; Woulfe M; Ogunfowora LA; Garimella SS; Isayev O; Savoie BM
Sci Data; 2023 Mar; 10(1):145. PubMed ID: 36935430
[TBL] [Abstract][Full Text] [Related]
28. Benchmark Data Set of Crystalline Organic Semiconductors.
Zhugayevych A; Sun W; van der Heide T; Lien-Medrano CR; Frauenheim T; Tretiak S
J Chem Theory Comput; 2023 Nov; 19(22):8481-8490. PubMed ID: 37969072
[TBL] [Abstract][Full Text] [Related]
29. The Predictive Power of the Annellation Theory: The Case of the C26H16 Cata-Condensed Benzenoid Polycyclic Aromatic Hydrocarbons.
Oña-Ruales JO; Ruiz-Morales Y
J Phys Chem A; 2015 Oct; 119(42):10451-61. PubMed ID: 26419919
[TBL] [Abstract][Full Text] [Related]
30. Modeling the Adsorption of Polycyclic Aromatic Hydrocarbons on Graphynes: An Improved Lennard-Jones Formulation.
James A; Swathi RS
J Phys Chem A; 2022 Jun; 126(22):3472-3485. PubMed ID: 35609299
[TBL] [Abstract][Full Text] [Related]
31. Dithieno-Fused Polycyclic Aromatic Hydrocarbon with a Pyracylene Moiety: Strong Antiaromatic Contribution to the Electronic Structure.
Chaolumen ; Murata M; Wakamiya A; Murata Y
Org Lett; 2017 Feb; 19(4):826-829. PubMed ID: 28133961
[TBL] [Abstract][Full Text] [Related]
32. Benchmark calculations for bond dissociation energies and enthalpy of formation of chlorinated and brominated polycyclic aromatic hydrocarbons.
Xu S; Wang QD; Sun MM; Yin G; Liang J
RSC Adv; 2021 Sep; 11(47):29690-29701. PubMed ID: 35479574
[TBL] [Abstract][Full Text] [Related]
33. Polycyclic aromatic hydrocarbon-substituted push-pull chromophores: an investigation of optoelectronic and nonlinear optical properties using experimental and theoretical approaches.
Dengiz Ç
Turk J Chem; 2021; 45(5):1375-1390. PubMed ID: 34849054
[TBL] [Abstract][Full Text] [Related]
34. Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz.
Dupuy N; Bouaouli S; Mauri F; Sorella S; Casula M
J Chem Phys; 2015 Jun; 142(21):214109. PubMed ID: 26049481
[TBL] [Abstract][Full Text] [Related]
35. Quinodimethanes Incorporated in Non-Benzenoid Aromatic or Antiaromatic Frameworks.
Tobe Y
Top Curr Chem (Cham); 2018 Mar; 376(2):12. PubMed ID: 29557513
[TBL] [Abstract][Full Text] [Related]
36. An investigation into the structural, electronic, and non-linear optical properties in C
Soyarslan K; Ortatepe B; Yurduguzel B; Güllüoğlu MT; Erdogdu Y
J Mol Model; 2022 Oct; 28(11):352. PubMed ID: 36222939
[TBL] [Abstract][Full Text] [Related]
37. High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots.
Shi B; Nachtigallová D; Aquino AJA; Machado FBC; Lischka H
J Chem Phys; 2019 Mar; 150(12):124302. PubMed ID: 30927896
[TBL] [Abstract][Full Text] [Related]
38. Accurate Prediction of Adiabatic Ionization Energies for PAHs and Substituted Analogues.
Bourgalais J; Mercier X; Al-Mogren MM; Hochlaf M
J Phys Chem A; 2023 Oct; 127(40):8447-8458. PubMed ID: 37773010
[TBL] [Abstract][Full Text] [Related]
39. Connection-Based Zagreb Indices of Polycyclic Aromatic Hydrocarbons Structures.
Usman M; Javaid M
Curr Org Synth; 2023 Aug; ():. PubMed ID: 37612865
[TBL] [Abstract][Full Text] [Related]
40. Benchmarking Semiempirical QM Methods for Calculating the Dipole Moment of Organic Molecules.
Soyemi A; Szilvási T
J Phys Chem A; 2022 Mar; 126(11):1905-1921. PubMed ID: 35290045
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
