Search Results - "Journal of molecular modeling" :: K.UTB vyhledávací portál

Loading…

Simple, reliable, and universal metrics of molecular planarity

by Lu, Tian
Published in Journal of molecular modeling (01.09.2021)

Get full text

Journal Article

Loading…

van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions

by Lu, Tian, Chen, Qinxue
Published in Journal of molecular modeling (01.11.2020)

Get full text

Journal Article

Loading…

COMPASS II: extended coverage for polymer and drug-like molecule databases

by Sun, Huai, Jin, Zhao, Yang, Chunwei, Akkermans, Reinier L. C., Robertson, Struan H., Spenley, Neil A., Miller, Simon, Todd, Stephen M.
Published in Journal of molecular modeling (01.02.2016)

Get full text

Journal Article

Loading…

AllerTOP v.2—a server for in silico prediction of allergens

by Dimitrov, Ivan, Bangov, Ivan, Flower, Darren R., Doytchinova, Irini
Published in Journal of molecular modeling (01.06.2014)

Get full text

Journal Article

Loading…

Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials

by Kumari, Sunita, Kamlesh, Peeyush Kumar, Kumari, Lalit, Kumar, Sudhir, Kumari, Sarita, Singh, Rashmi, Gupta, Rajeev, Chauhan, Manendra S., Rani, Upasana, Verma, Ajay Singh
Published in Journal of molecular modeling (01.06.2023)

Get full text

Journal Article

Loading…

Generative chemistry: drug discovery with deep learning generative models

by Bian, Yuemin, Xie, Xiang-Qun
Published in Journal of molecular modeling (04.02.2021)

Get full text

Journal Article

Loading…

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

by Stewart, James J. P.
Published in Journal of molecular modeling (01.01.2013)

Get full text

Journal Article

Loading…

Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses

by Akman, Feride, Issaoui, Noureddine, Kazachenko, Aleksandr S.
Published in Journal of molecular modeling (01.06.2020)

Get full text

Journal Article

Loading…

Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: a molecular modeling framework by DFT perspective

by Mollaamin, Fatemeh, Monajjemi, Majid
Published in Journal of molecular modeling (01.04.2023)

Get full text

Journal Article

Loading…

Lead-free alternative cation (Ethylammonium) in organometallic perovskites for thermoelectric applications

by Dubey, Anusha, Pandit, Naincy, Singh, Rashmi, Joshi, Tarun Kumar, Choudhary, Banwari Lal, Kamlesh, Peeyush Kumar, Al-Qaisi, Samah, Kumar, Tanuj, Kaur, Kulwinder, Verma, Ajay Singh
Published in Journal of molecular modeling (01.03.2024)

Get full text

Journal Article

Loading…

Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells

by Afzal, Zainab, Hussain, Riaz, Khan, Muhammad Usman, Khalid, Muhammad, Iqbal, Javed, Alvi, Muhammad Usman, Adnan, Muhammad, Ahmed, Mahmood, Mehboob, Muhammad Yasir, Hussain, Munawar, Tariq, Chaudhary Jahrukh
Published in Journal of molecular modeling (01.06.2020)

Get full text

Journal Article

Loading…

Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications

by Zahid, Saba, Rasool, Alvina, Shehzad, Rao Aqil, Bhatti, Ijaz Ahmad, Iqbal, Javed
Published in Journal of molecular modeling (01.09.2021)

Get full text

Journal Article

Loading…

Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications

by Bairwa, Jitendra Kumar, Rani, Monika, Kamlesh, Peeyush Kumar, Singh, Rashmi, Rani, Upasana, Al-Qaisi, Samah, Kumar, Tanuj, Kumari, Sarita, Verma, Ajay Singh
Published in Journal of molecular modeling (01.12.2023)

Get full text

Journal Article

Loading…

Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study

by Mollaamin, Fatemeh, Monajjemi, Majid
Published in Journal of molecular modeling (01.06.2023)

Get full text

Journal Article

Loading…

On bond-critical points in QTAIM and weak interactions

by Wick, Christian R., Clark, Timothy
Published in Journal of molecular modeling (01.06.2018)

Get full text

Journal Article

Loading…

Mechanism of antioxidant properties of quercetin and quercetin-DNA complex

by Song, Xiaoli, Wang, Yali, Gao, Liguo
Published in Journal of molecular modeling (01.06.2020)

Get full text

Journal Article

Loading…

Design and characteristics of novel PVA/PEG/Y2O3 structure for optoelectronics devices

by Ahmed, Hind, Hashim, Ahmed
Published in Journal of molecular modeling (01.08.2020)

Get full text

Journal Article

Loading…

Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs2CuIrF6: Ab-initio calculations

by Caid, Messaoud, Rached, Youcef, Rached, Djamel, Rached, Habib
Published in Journal of molecular modeling (01.06.2023)

Get full text

Journal Article

Loading…

Physical properties of model biological lipid bilayers: insights from all-atom molecular dynamics simulations

by Shahane, Ganesh, Ding, Wei, Palaiokostas, Michail, Orsi, Mario
Published in Journal of molecular modeling (01.03.2019)

Get full text

Journal Article

Loading…

ADMETboost: a web server for accurate ADMET prediction

by Tian, Hao, Ketkar, Rajas, Tao, Peng
Published in Journal of molecular modeling (01.12.2022)

Get full text

Journal Article

Refine Results

Format

Subject Area

Topic

Language

Year of Publication

Database