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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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Bulk electronic structure of the dilute magnetic semiconductor Ga1−xMnxAs through hard X-ray angle-resolved photoemission
Gray, A. X., Minár, J., Ueda, S., Stone, P. R., Yamashita, Y., Fujii, J., Braun, J., Plucinski, L., Schneider, C. M., Panaccione, G., Ebert, H., Dubon, O. D., Kobayashi, K., Fadley, C. S.
Published in Nature materials (01.11.2012)
Published in Nature materials (01.11.2012)
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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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Intractability of Electronic Structure in a Fixed Basis
O’Gorman, Bryan, Irani, Sandy, Whitfield, James, Fefferman, Bill
Published in PRX quantum (02.05.2022)
Published in PRX quantum (02.05.2022)
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Fundamental Understanding of Electronic Structure in FeN 4 Site on Electrocatalytic Activity via dz 2 ‐Orbital‐Driven Charge Tuning for Acidic Oxygen Reduction
Li, Xueli, Chen, Tengge, Yang, Bolong, Xiang, Zhonghua
Published in Angewandte Chemie International Edition (11.04.2023)
Published in Angewandte Chemie International Edition (11.04.2023)
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EPR, ENDOR, and electronic structure studies of the Jahn-Teller distortion in an Fe(V) nitride
Cutsail, 3rd, George E, Stein, Benjamin W, Subedi, Deepak, Smith, Jeremy M, Kirk, Martin L, Hoffman, Brian M
Published in Journal of the American Chemical Society (03.09.2014)
Published in Journal of the American Chemical Society (03.09.2014)
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Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations
Kornobis, Karina, Kumar, Neeraj, Lodowski, Piotr, Jaworska, Maria, Piecuch, Piotr, Lutz, Jesse J., Wong, Bryan M., Kozlowski, Pawel M.
Published in Journal of computational chemistry (05.05.2013)
Published in Journal of computational chemistry (05.05.2013)
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Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone
Riley, Kevin E, Murray, Jane S, Politzer, Peter, Concha, Monica C, Hobza, Pavel
Published in Journal of chemical theory and computation (13.01.2009)
Published in Journal of chemical theory and computation (13.01.2009)
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Investigation of the Electronic Structure of Aryl-Bridged Dinuclear U(III) and U(IV) Compounds
Tatebe, Caleb J, Kiernicki, John J, Higgins, Robert F, Ward, Robert J, Natoli, Sean N, Langford, James C, Clark, Christopher L, Zeller, Matthias, Wenthold, Paul, Shores, Matthew P, Walensky, Justin R, Bart, Suzanne C
Published in Organometallics (11.03.2019)
Published in Organometallics (11.03.2019)
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Severely Bent Dinitrogen Bridging in Highly Preorganized Dinuclear Cobalt Complexes Featuring an Intricate Electronic Structure
Wang, Yue, Singh, Shweta, Meyer, Andreas, Dechert, Sebastian, Gupta, Sandeep K., Demeshko, Serhiy, Krewald, Vera, Meyer, Franc
Published in JACS Au (28.07.2025)
Published in JACS Au (28.07.2025)
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First Principles Investigation of the Effect of Vanadium Doping on Electronic Structure, Magnetic, and Optical Properties of Graphene–Boron Nitride Heterostructure
Shalisho, Berhanu Aymalo, Shanko, Markos Meskele, Hailemariam, Sintayehu Mekonnen
Published in Advances in condensed matter physics (01.01.2025)
Published in Advances in condensed matter physics (01.01.2025)
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Electronic structure and nonlinear optical properties of organic photovoltaic systems with potential applications on solar cell devices: a DFT approach
Guillén-López, Alfredo, Delesma, Cornelio, Amador-Bedolla, Carlos, Robles, Miguel, Muñiz, Jesús
Published in Theoretical chemistry accounts (01.06.2018)
Published in Theoretical chemistry accounts (01.06.2018)
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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 of Thiol-Capped CdTe Quantum Dots and CdTeQD–Carbon Nanotube Nanocomposites
Sarkar, Sunandan, Saha, Supriya, Pal, Sougata, Sarkar, Pranab
Published in Journal of physical chemistry. C (11.10.2012)
Published in Journal of physical chemistry. C (11.10.2012)
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