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Can inorganic salts tune electronic properties of graphene quantum dots?Electronic supplementary information (ESI) available: Tables S1-S4 and Fig. S1 summarize energies of molecular orbitals in the ion cluster@GQD systems. Table S5 reports binding energies. Fig. S2 visualized selected molecular orbitals. Fig. S3 provides the simulation results using a higher level of theory. See DOI: 10.1039/c5cp02083b
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Molecular and Spin Structures of a Through‐Space Conjugated Triradical System
Kodama, Takuya, Aoba, Mitsuya, Hirao, Yasukazu, Rivero, Samara Medina, Casado, Juan, Kubo, Takashi
Published in Angewandte Chemie International Edition (28.03.2022)
Published in Angewandte Chemie International Edition (28.03.2022)
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The interplay between interface structure, energy level alignment and chemical bonding strength at organic-metal interfaces
Willenbockel, M, Lüftner, D, Stadtmüller, B, Koller, G, Kumpf, C, Soubatch, S, Puschnig, P, Ramsey, M. G, Tautz, F. S
Published in Physical chemistry chemical physics : PCCP (21.01.2015)
Published in Physical chemistry chemical physics : PCCP (21.01.2015)
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Cyclopentene ring effects in cyanine dyes: a handle to fine-tune photophysical properties
Neme, Natália, Jansen, Thomas L. C, Havenith, Remco W. A
Published in Physical chemistry chemical physics : PCCP (14.02.2024)
Published in Physical chemistry chemical physics : PCCP (14.02.2024)
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High-pressure stabilization of open-shell bromine fluorides
Dalsaniya, Madhavi H, Upadhyay, Deepak, Jan Kurzyd owski, Krzysztof, Kurzyd owski, Dominik
Published in Physical chemistry chemical physics : PCCP (17.01.2024)
Published in Physical chemistry chemical physics : PCCP (17.01.2024)
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Helical orbitals and circular currents in linear carbon wires
Garner, Marc H, Jensen, Anders, Hyllested, Louise O. H, Solomon, Gemma C
Published in Chemical science (Cambridge) (07.05.2019)
Published in Chemical science (Cambridge) (07.05.2019)
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What can lattice DFT teach us about real-space DFT?
Sobrino, Nahual, Jacob, David, Kurth, Stefan
Published in The Journal of chemical physics (21.10.2023)
Published in The Journal of chemical physics (21.10.2023)
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Metal ion independent conductance through bis-chelated metal complex molecular wires based on a bis(diphenylphosphino)aniline derivative
Gatto, Marco F, Sangtarash, Sara, Jago, David, Abram, R. Tom, Barrett, Eleanor, Sil, Amit, Koutsantonis, George A, Higgins, Simon J, Robertson, Craig M, Nichols, Richard J, Sadeghi, Hatef, Vezzoli, Andrea
Published in Dalton transactions : an international journal of inorganic chemistry (13.05.2025)
Published in Dalton transactions : an international journal of inorganic chemistry (13.05.2025)
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Deceptive orbital confinement at edges and pores of carbon-based 1D and 2D nanoarchitectures
Piquero-Zulaica, Ignacio, Corral-Rascón, Eduardo, Diaz de Cerio, Xabier, Riss, Alexander, Yang, Biao, Garcia-Lekue, Aran, Kher-Elden, Mohammad A., Abd El-Fattah, Zakaria M., Nobusue, Shunpei, Kojima, Takahiro, Seufert, Knud, Sakaguchi, Hiroshi, Auwärter, Willi, Barth, Johannes V.
Published in Nature communications (05.02.2024)
Published in Nature communications (05.02.2024)
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Rapid Prediction of Energy Level Alignment and Conductance of Single‐Molecule Junctions Through Intramolecular Dipole Moment
Zhang, Yirong, Yang, Sha, Yang, Yang, Ren, Ji‐Chang, Butch, Christopher J., Wang, Lin, Liu, Wei
Published in Advanced functional materials (01.10.2024)
Published in Advanced functional materials (01.10.2024)
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Constructing an inorganic-rich solid electrolyte interphase by adjusting electrolyte additives for stable Li metal anodes
Li, Minghui, Chen, Cai, Luo, Hongze, Xu, Qingshuai, Yan, Keyou, Qiu, Yongcai, Zhou, Guangmin
Published in Journal of materials chemistry. A, Materials for energy and sustainability (30.04.2024)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (30.04.2024)
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Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory
Huang, Ying, Rong, Chunying, Zhang, Ruiqin, Liu, Shubin
Published in Journal of molecular modeling (01.01.2017)
Published in Journal of molecular modeling (01.01.2017)
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Using sulfur bridge oxidation to control electronic coupling and photochemistry in covalent anthracene dimers
Cruz, Chad D, Yuan, Jennifer, Climent, Clàudia, Tierce, Nathan T, Christensen, Peter R, Chronister, Eric L, Casanova, David, Wolf, Michael O, Bardeen, Christopher J
Published in Chemical science (Cambridge) (28.08.2019)
Published in Chemical science (Cambridge) (28.08.2019)
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Distinguishing photo-induced oxygen attack on alkyl chain versus conjugated backbone for alkylthienyl-benzodithiophene (BDTT)-based push–pull polymers
Anderson, Michael A., Hamstra, Anna, Larson, Bryon W., Ratcliff, Erin L.
Published in Journal of materials chemistry. A, Materials for energy and sustainability (22.08.2023)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (22.08.2023)
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