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Mechanistic photophysics and photochemistry of unnatural bases and sunscreen molecules: insights from electronic structure calculations
Xie, Bin-Bin, Tang, Xiu-Fang, Liu, Xiang-Yang, Chang, Xue-Ping, Cui, Ganglong
Published in Physical chemistry chemical physics : PCCP (15.12.2021)
Published in Physical chemistry chemical physics : PCCP (15.12.2021)
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First-principles electronic structure calculations for the whole spinel oxide solid solution range MnxCo3-xO4 (0 ≤ x ≤ 3) and their comparison with experimental data
Arras, Rémi, Ly Le, Thi, Guillemet-Fritsch, Sophie, Dufour, Pascal, Tenailleau, Christophe
Published in Physical chemistry chemical physics : PCCP (07.10.2016)
Published in Physical chemistry chemical physics : PCCP (07.10.2016)
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Heteroaromaticity approached by charge density investigations and electronic structure calculations
Hey, Jakob, Leusser, Dirk, Kratzert, Daniel, Fliegl, Heike, Dieterich, Johannes M., Mata, Ricardo A., Stalke, Dietmar
Published in Physical chemistry chemical physics : PCCP (21.12.2013)
Published in Physical chemistry chemical physics : PCCP (21.12.2013)
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Electronic structure calculations in arbitrary electrostatic environments
Watson, Mark A., Rappoport, Dmitrij, Lee, Elizabeth M. Y., Olivares-Amaya, Roberto, Aspuru-Guzik, Alán
Published in The Journal of chemical physics (14.01.2012)
Published in The Journal of chemical physics (14.01.2012)
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First-principles electronic structure calculations for the whole spinel oxide solid solution range Mn x Co 3−x O 4 (0 ≤ x ≤ 3) and their comparison with experimental data
Arras, Rémi, Ly Le, Thi, Guillemet-Fritsch, Sophie, Dufour, Pascal, Tenailleau, Christophe
Published in Physical chemistry chemical physics : PCCP (21.09.2016)
Published in Physical chemistry chemical physics : PCCP (21.09.2016)
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First-principles electronic structure calculations for the whole spinel oxide solid solution range MnCoO (0 ≤ ≤ 3) and their comparison with experimental data
Arras, Rémi, Ly Le, Thi, Guillemet-Fritsch, Sophie, Dufour, Pascal, Tenailleau, Christophe
Published in Physical chemistry chemical physics : PCCP (21.09.2016)
Published in Physical chemistry chemical physics : PCCP (21.09.2016)
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The role of ab initio electronic structure calculations in studies of the strength of materials
Šob, M., Friák, M., Legut, D., Fiala, J., Vitek, V.
Published in Materials science & engineering. A, Structural materials : properties, microstructure and processing (15.12.2004)
Published in Materials science & engineering. A, Structural materials : properties, microstructure and processing (15.12.2004)
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Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations
Glover, William J, Mori, Toshifumi, Schuurman, Michael S, Boguslavskiy, Andrey E, Schalk, Oliver, Stolow, Albert, Martínez, Todd J
Published in The Journal of chemical physics (28.04.2018)
Published in The Journal of chemical physics (28.04.2018)
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Bending Rigidity and Gaussian Bending Stiffness of Single-Layered Graphene
Wei, Yujie, Wang, Baoling, Wu, Jiangtao, Yang, Ronggui, Dunn, Martin L
Published in Nano letters (09.01.2013)
Published in Nano letters (09.01.2013)
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Density Functional Theory Study on the Adsorption of H2S and Other Claus Process Tail Gas Components on Copper- and Silver-Exchanged Y Zeolites
Sung, Chun-Yi, Al Hashimi, Saleh, McCormick, Alon, Tsapatsis, Michael, Cococcioni, Matteo
Published in Journal of physical chemistry. C (09.02.2012)
Published in Journal of physical chemistry. C (09.02.2012)
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Finite-element methods in electronic-structure theory
Pask, J.E., Klein, B.M., Sterne, P.A., Fong, C.Y.
Published in Computer physics communications (15.03.2001)
Published in Computer physics communications (15.03.2001)
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Chemical Dynamics of Triacetylene Formation and Implications to the Synthesis of Polyynes in Titan's Atmosphere
Gu, X., Kim, Y. S., Kaiser, R. I., Mebel, A. M., Liang, M. C., Yung, Y. L., Klemperer, William
Published in Proceedings of the National Academy of Sciences - PNAS (22.09.2009)
Published in Proceedings of the National Academy of Sciences - PNAS (22.09.2009)
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First-principles simulations of vibrational states and spectra for H5+ and D5+ clusters using multiconfiguration time-dependent Hartree approach
Valdés, Álvaro, Prosmiti, Rita
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.02.2014)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.02.2014)
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Growth Mechanism of Catalyst-Free and Mask-Free Heteroepitaxial GaN Submicrometer- and Micrometer-Sized Rods under Biaxial Strain: Variation of Surface Energy and Adatom Kinetics
Ko, Suk-Min, Kim, Je-Hyung, Ko, Young-Ho, Chang, Yun Hee, Kim, Yong-Hyun, Yoon, Jongmoon, Lee, Jeong Yong, Cho, Yong-Hoon
Published in Crystal growth & design (01.08.2012)
Published in Crystal growth & design (01.08.2012)
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Stabilization of Silicon Islands in Silicoaluminophosphates by Proton Redistribution
Zokaie, Mahsa, Olsbye, Unni, Lillerud, Karl Petter, Swang, Ole
Published in Journal of physical chemistry. C (05.04.2012)
Published in Journal of physical chemistry. C (05.04.2012)
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