Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites
Rani, Upasana, Kamlesh, Peeyush Kumar, Joshi, Tarun Kumar, Singh, Rashmi, Al-Qaisi, Samah, Gupta, Rajeev, Kumar, Tanuj, Verma, Ajay Singh
Published in Journal of molecular modeling (01.10.2023)
Published in Journal of molecular modeling (01.10.2023)
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Journal Article
Impact of end-group modifications and planarity on BDP-based non-fullerene acceptors for high-performance organic solar cells by using DFT approach
Saeed, Muhammad Umar, Hadia, N. M. A., Iqbal, Javed, Hessien, M. M., Shawky, Ahmed M., Ans, Muhammad, Alatawi, Naifa S., Khera, Rasheed Ahmad
Published in Journal of molecular modeling (01.12.2022)
Published in Journal of molecular modeling (01.12.2022)
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Journal Article
Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds
Riley, Kevin E., Murray, Jane S., Fanfrlík, Jindřich, Řezáč, Jan, Solá, Ricardo J., Concha, Monica C., Ramos, Felix M., Politzer, Peter
Published in Journal of molecular modeling (01.11.2013)
Published in Journal of molecular modeling (01.11.2013)
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Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-π-acceptor system
Louis, Hitler, Ifediora, Linda P., Enudi, Obieze C., Unimuke, Tomsmith O., Asogwa, Fredrick C., Moshood, Yusuff L.
Published in Journal of molecular modeling (01.10.2021)
Published in Journal of molecular modeling (01.10.2021)
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Journal Article
COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations
Weingart, Oliver, Nenov, Artur, Altoè, Piero, Rivalta, Ivan, Segarra-Martí, Javier, Dokukina, Irina, Garavelli, Marco
Published in Journal of molecular modeling (01.09.2018)
Published in Journal of molecular modeling (01.09.2018)
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Journal Article
Solar photodegradation of Rhodamine B dye by Cu2O/TiO2 heterostructure: experimental and computational studies of degradation and toxicity
Messaadia, L., Kiamouche, S., Lahmar, H., Masmoudi, R., Boulahbel, H., Trari, M., Benamira, M.
Published in Journal of molecular modeling (01.02.2023)
Published in Journal of molecular modeling (01.02.2023)
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Journal Article
Enhanced GROMACS: toward a better numerical simulation framework
Rakhshani, Hojjat, Dehghanian, Effat, Rahati, Amin
Published in Journal of molecular modeling (01.12.2019)
Published in Journal of molecular modeling (01.12.2019)
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Journal Article
Density functional theory studies of the antioxidants—a review
Mahmoudi, Samira, Dehkordi, Mehrdad Mohammadpour, Asgarshamsi, Mohammad Hossein
Published in Journal of molecular modeling (01.09.2021)
Published in Journal of molecular modeling (01.09.2021)
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Journal Article
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer
Rasul, Hezha O., Aziz, Bakhtyar K., Ghafour, Dlzar D., Kivrak, Arif
Published in Journal of molecular modeling (01.01.2022)
Published in Journal of molecular modeling (01.01.2022)
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Journal Article
Average local ionization energy: A review
Politzer, Peter, Murray, Jane S., Bulat, Felipe A.
Published in Journal of molecular modeling (01.11.2010)
Published in Journal of molecular modeling (01.11.2010)
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Journal Article
DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses
Hassan, Abrar U., Sumrra, Sajjad H., Zafar, Muddassar, Mohyuddin, Ayesha, Noreen, Sadaf, Güleryüz, Cihat
Published in Journal of molecular modeling (01.08.2023)
Published in Journal of molecular modeling (01.08.2023)
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Journal Article
CHIH-DFT determination of the molecular structure infrared spectra, UV spectra and chemical reactivity of three antitubercular compounds: Rifampicin, Isoniazid and Pyrazinamide
Favila, Alejandra, Gallo, Marco, Glossman-Mitnik, Daniel
Published in Journal of molecular modeling (01.04.2007)
Published in Journal of molecular modeling (01.04.2007)
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Journal Article
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity
Alsalme, Ali, Pooventhiran, T., Al-Zaqri, Nabil, Rao, D. Jagadeeswara, Rao, Siriki Srinivasa, Thomas, Renjith
Published in Journal of molecular modeling (16.11.2020)
Published in Journal of molecular modeling (16.11.2020)
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Journal Article
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties
Ishaq, Muhammad, Shehzad, Rao Aqil, Yaseen, Muhammad, Iqbal, Saleem, Ayub, Khurshid, Iqbal, Javed
Published in Journal of molecular modeling (01.06.2021)
Published in Journal of molecular modeling (01.06.2021)
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Journal Article
A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages
Beheshtian, Javad, Bagheri, Zargham, Kamfiroozi, Mohammad, Ahmadi, Ali
Published in Journal of molecular modeling (01.06.2012)
Published in Journal of molecular modeling (01.06.2012)
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