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First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine (NH4)2(DNAT)
Lei, Si-Jia, Liu, Qi-Jun, Liu, Fu-Sheng, Liu, Zheng-Tang, Yuan, Wen-Shuo
Published in Journal of molecular modeling (09.08.2024)
Published in Journal of molecular modeling (09.08.2024)
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Preparation and characterization of green adsorbent on functionalized and nonfunctionalized ALOE VERA: A combined experimental and DFT calculations
Ikhou, D., Guendouzi, A., Kaid, M., Ziani, H., Villemin, D., Chakraborty, A.
Published in Journal of the Indian Chemical Society (01.07.2022)
Published in Journal of the Indian Chemical Society (01.07.2022)
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The MLIP package: moment tensor potentials with MPI and active learning
Novikov, Ivan S, Gubaev, Konstantin, Podryabinkin, Evgeny V, Shapeev, Alexander V
Published in Machine learning: science and technology (01.06.2021)
Published in Machine learning: science and technology (01.06.2021)
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Magnetic, Dielectric, Electrical, Optical and Thermal Properties of Crystalline Materials
Year of Publication 2024
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Temporal variations of wall shear stress parameters in intracranial aneurysms—importance of patient-specific inflow waveforms for CFD calculations
Karmonik, Christof, Yen, Christopher, Diaz, Orlando, Klucznik, Richard, Grossman, Robert G., Benndorf, Goetz
Published in Acta neurochirurgica (01.08.2010)
Published in Acta neurochirurgica (01.08.2010)
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First-principles calculations to investigate structural, elastic, electronic, and optical properties of XSrCl3 (X = Li, Na)
Jehan, Aiman, Husain, Mudasser, Sfina, Nourreddine, Khan, Saima Naz, Rahman, Nasir, Tirth, Vineet, Khan, Rajwali, Sohail, Mohammad, Rached, Ahmed Azzouz, Khan, Aurangzeb
Published in Optik (Stuttgart) (01.09.2023)
Published in Optik (Stuttgart) (01.09.2023)
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TU‐G‐BRA‐03: Predicting Radiation Therapy Induced Ventilation Changes Using 4DCT Jacobian Calculations
Patton, T, Du, K, Christensen, G, Reinhardt, J, Bayouth, J
Published in Medical physics (Lancaster) (01.06.2015)
Published in Medical physics (Lancaster) (01.06.2015)
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New Approach To Understanding the Experimental 133 Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations
Ohkubo, Takahiro, Takei, Akihiro, Tachi, Yukio, Fukatsu, Yuta, Deguchi, Kenzo, Ohki, Shinobu, Shimizu, Tadashi
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.02.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.02.2023)
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WE-AB-202-03: Quantifying Ventilation Change Due to Radiation Therapy Using 4DCT Jacobian Calculations
Patton, T, Du, K, Christensen, G, Reinhardt, J, Bayouth, J
Published in Medical physics (Lancaster) (01.06.2016)
Published in Medical physics (Lancaster) (01.06.2016)
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Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials
Schmidt, Jonathan, Hoffmann, Noah, Wang, Hai‐Chen, Borlido, Pedro, Carriço, Pedro J. M. A., Cerqueira, Tiago F. T., Botti, Silvana, Marques, Miguel A. L.
Published in Advanced materials (Weinheim) (01.06.2023)
Published in Advanced materials (Weinheim) (01.06.2023)
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Raman spectroscopic study of the Chromobacterium violaceum pigment violacein using multiwavelength excitation and DFT calculations
Jehlička, Jan, Edwards, Howell G.M., Němec, Ivan, Oren, Aharon
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.12.2015)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.12.2015)
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Insights into the Catalytic Mechanism of Domains CD1 and CD2 in Histone Deacetylase 6 from Quantum Calculations
Prejanò, Mario, Vidossich, Pietro, Russo, Nino, De Vivo, Marco, Marino, Tiziana
Published in ACS catalysis (05.03.2021)
Published in ACS catalysis (05.03.2021)
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