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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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EPR, ENDOR, and Electronic Structure Studies of the Jahn–Teller Distortion in an Fe V Nitride
Cutsail III, 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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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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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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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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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 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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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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Atomistic analysis of the electronic structure of m-plane InGaN/GaN quantum wells: Carrier localization effects in ground and excited states due to random alloy fluctuations
Tanner, Daniel P., Caro, Miguel A., O'Reilly, Eoin P., Schulz, Stefan
Published in Physica Status Solidi. B: Basic Solid State Physics (01.05.2016)
Published in Physica Status Solidi. B: Basic Solid State Physics (01.05.2016)
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Electronic structure, optical and thermoelectric properties of cadmium chalcogenides monolayers
Naseri, Mosayeb, Hoat, D.M., Rivas-Silva, J.F., Cocoletzi, Gregorio H.
Published in Optik (Stuttgart) (01.05.2020)
Published in Optik (Stuttgart) (01.05.2020)
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Insights into the electronic structure of tin() pyrochlore oxides with 5s lone pair states as transparent p-type oxide semiconductors
Shi, Jueli, Sheng, Ziqian, Zhuang, Yong-Bin, Qi, Dong-Chen, Zhang, Kelvin H. L
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (25.07.2024)
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (25.07.2024)
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High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Unsleber, Jan P., Liu, Hongbin, Talirz, Leopold, Weymuth, Thomas, Mörchen, Maximilian, Grofe, Adam, Wecker, Dave, Stein, Christopher J., Panyala, Ajay, Peng, Bo, Kowalski, Karol, Troyer, Matthias, Reiher, Markus
Published in The Journal of chemical physics (28.02.2023)
Published in The Journal of chemical physics (28.02.2023)
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Prediction of the electronic structure of single-walled black phosphorus nanotubes
Guan, Lixiu, Chen, Guifeng, Tao, Junguang
Published in Physical chemistry chemical physics : PCCP (01.06.2016)
Published in Physical chemistry chemical physics : PCCP (01.06.2016)
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