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Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages

by Hussain, Riaz, Imran, Muhammad, Mehboob, Muhammad Yasir, Ali, Muhammad, Hussain, Riaz, Khan, Muhammad Usman, Ayub, Khurshid, Yawer, Mirza Arfan, Saleem, Muhammad, Irfan, Ahmad
Published in Journal of Theoretical and Computational Chemistry (01.12.2020)

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Halogenated derivatives of cytidine: Structural analysis and binding affinity

by Ghamsari, Parnia Abyar, Samadizadeh, Marjaneh, Mirzaei, Mahmoud
Published in Journal of theoretical & computational chemistry (01.12.2020)

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Geometrical, vibrational and physical properties of polyvinyl chloride nanocomposites: Molecular modeling approach

by Refaat, A., Ibrahim, M. A., Elhaes, H., Badry, R., Ezzat, H., Yahia, I. S., Zahran, H. Y., Shkir, Mohd
Published in Journal of Theoretical and Computational Chemistry (01.12.2019)

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Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO–LUMO and NLO properties of 2-nitroacetophenone based on DFT calculations

by Venkatesh, G., Govindaraju, M., Vennila, P., Kamal, C.
Published in Journal of theoretical & computational chemistry (01.02.2016)

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EXPONENTIAL PROPAGATORS (INTEGRATORS) FOR THE TIME-DEPENDENT SCHRÖDINGER EQUATION

by BANDRAUK, ANDRÉ D., LU, HUIZHONG
Published in Journal of theoretical & computational chemistry (01.09.2013)

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Reduced bond length alternation and helical molecular orbitals in donor and acceptor substituted linear carbon chains

by Balakrishnan, AbhayRam, Shankar, R., Vijayakumar, S.
Published in Journal of theoretical & computational chemistry (01.12.2018)

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AIM and NBO analyses on the interaction between SWCNT and cyclophosphamide as an anticancer drug: A density functional theory study

by Felegari, Zahra, Monajjemi, Majid
Published in Journal of theoretical & computational chemistry (01.05.2015)

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ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD

by LU, TIAN, CHEN, FEIWU
Published in Journal of theoretical & computational chemistry (01.02.2012)

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FORMIC ACID DEHYDROGENATION ON SURFACES — A REVIEW OF COMPUTATIONAL ASPECT

by LUO, QIQUAN, BELLER, MATTHIAS, JIAO, HAIJUN
Published in Journal of theoretical & computational chemistry (01.11.2013)

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The effect of anchoring groups on the electro-optical and charge injection in triphenylamine derivatives@Ti6O12

by Irfan, Ahmad, Muhammad, Shabbir, Al-Sehemi, Abdullah G., Al-Assiri, M. S., Kalam, Abul, Chaudhry, Aijaz Rasool
Published in Journal of Theoretical and Computational Chemistry (01.06.2015)

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Revisiting the von Neumann–Wigner noncrossing rule and validity of a dynamic correlation diagram method

by Nohira, Hiroyuki, Nohira, Toshiyuki
Published in Journal of theoretical & computational chemistry (01.03.2019)

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Encapsulation of Thiotepa and Altretamine as neurotoxic anticancer drugs in Cucurbit[n]uril (n=7, 8) nanocapsules: A DFT study

by Hassanzadeh, Keyumars, Akhtari, Keivan, Esmaeili, Sara Sheikh, Vaziri, Azin, Zamani, Hedyeh, Maghsoodi, Mobina, Noori, Shamim, Moradi, Atefeh, Hamidi, Pardis
Published in Journal of theoretical & computational chemistry (01.11.2016)

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Density functional study of the structural, stability, magnetic properties and chirality of small-sized AlxZry (x+y≤9) alloy clusters

by Ren, Fang-Qin, Zhang, Fu-Qiang, Li, Ya-Fen, Lv, Jin, Ma, Wen-Jin
Published in Journal of theoretical & computational chemistry (01.11.2017)

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In silico modeling of aspalathin and nothofagin against SGLT2

by Liu, Wei, Wang, Huanjie, Meng, Fancui
Published in Journal of theoretical & computational chemistry (01.12.2015)

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Analysis of quantum-mechanical states of the ring-shaped Mie-type diatomic molecular model via the Fisher's information

by Falaye, B. J., Oyewumi, K. J., Sadikoglu, F., Hamzavi, M., Ikhdair, S. M.
Published in Journal of theoretical & computational chemistry (01.08.2015)

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Modeling reactivation of the phosphorylated human butyrylcholinesterase by QM(DFTB)/MM calculations

by Kulakova, Anna, Lushchekina, Sofya, Grigorenko, Bella, Nemukhin, Alexander
Published in Journal of theoretical & computational chemistry (01.11.2015)

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Quantum chemical investigation of spectroscopic studies and hydrogen bonding interactions between water and methoxybenzeylidene-based humidity sensor

by Muhammad, Shabbir, Irfan, Ahmad, Al-Sehemi, Abdullah G., Al-Assiri, M. S., Kalam, Abul, Chaudhry, Aijaz R.
Published in Journal of Theoretical and Computational Chemistry (01.06.2015)

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Investigation of charge transfer complexes formed between (S, S)-bis-N,N-sulfonyl bis-L-phenylalanine dimethylester donor with tetracyanoethylene and chloranil as π-acceptors: Experimental and DFT studies

by Mohamdi, Messaouda, Bensouilah, Nadjia, Abdaoui, Mohamed
Published in Journal of theoretical & computational chemistry (01.02.2016)

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DFT and Bader's AIM analysis of 2,5-,diphenyl-1,3,4-oxadizole molecule: A organic light emitting diode (OLED)

by Srinivasan, P., Stephen, A. David
Published in Journal of theoretical & computational chemistry (01.08.2015)

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Modulation of the optical properties of D-π-A type azobenzene derivatives by changing the π-conjugated backbones: A theoretical study

by Liu, Zeyu, Yan, Xiufen, Li, Long, Wu, Guohua
Published in Journal of theoretical & computational chemistry (01.09.2015)

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