2024

Assessing the Partial Hessian Approximation in QM/MM-Based Vibrational Analysis

Vester, Jonas ; Olsen, Jógvan Magnus Haugaard
in: Journal of Chemical Theory and Computation, vol: 20, issue: 21, pages: 9533-9546

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1021/acs.jctc.4c00882

Atom-Based Neural Networks for Decomposed Quantum Chemistry

Kjeldal, Frederik Ørsted

Type: Ph.D. thesis

Status: Published | Year: 2024

Atomic Partitioning of Periodic Electronic-Structure Simulations

Zamok, Luna

Type: Ph.D. thesis

Status: Published | Year: 2024

A twistable aggregation induced emission enhancement active multisite fluorescent sensor for targeted sensing of zinc ions, 4-nitrophenol and chloroform in diverse conditions

Javid, Tayyeba ; Assiri, Mohammed A. ; Pervaiz, Aqsa ; Irshad, Hasher ; Qvortrup, Katrine ; Shahzad, Sohail Anjum
in: Journal of Molecular Liquids, vol: 409

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1016/j.molliq.2024.125526

Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation

Tenorio, Bruno Nunes Cabral ; Pedersen, Jacob ; Barbatti, Mario ; Decleva, Piero ; Coriani, Sonia
in: The Journal of Physical Chemistry Part A, vol: 128, issue: 1, pages: 107-117

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1021/acs.jpca.3c06386

A variational reformulation of molecular properties in electronic-structure theory

Jørgensen, Poul ; Olsen, Jeppe ; Johansen, Magnus Bukhave ; von Buchwald, Theo Juncker ; Hillers-Bendtsen, Andreas Erbs ; Mikkelsen, Kurt V. ; Helgaker, Trygve
in: Science Advances, vol: 10, issue: 17

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1126/sciadv.adn3454

A zero-valent palladium cluster-organic framework

Liu, Xiyue ; McPherson, James N. ; Andersen, Carl Emil ; Jørgensen, Mike S.B. ; Larsen, René Wugt ; Yutronkie, Nathan J. ; Wilhelm, Fabrice ; Rogalev, Andrei ; Giménez-Marqués, Mónica ; Mínguez Espallargas, Guillermo ; Göb, Christian R. ; Pedersen, Kasper S.
in: Nature Communications, vol: 15, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1038/s41467-024-45363-3

Biomarkers in skin autoimmunity—An update on localised scleroderma

Hernández-Bustos, Adrián ; Bolos, Begona ; Astakhova, Kira
in: Skin Health and Disease, vol: 4, issue: 2

Type: Review (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1002/ski2.335

Calcium-mediated nitrogen reduction for electrochemical ammonia synthesis

Fu, Xianbiao ; Niemann, Valerie A. ; Zhou, Yuanyuan ; Li, Shaofeng ; Zhang, Ke ; Pedersen, Jakob B. ; Saccoccio, Mattia ; Andersen, Suzanne Z. ; Enemark-Rasmussen, Kasper ; Benedek, Peter ; Xu, Aoni ; Deissler, Niklas H. ; Mygind, Jon Bjarke Valbæk ; Nielander, Adam C. ; Kibsgaard, Jakob ; Vesborg, Peter C.K. ; Nørskov, Jens K. ; Jaramillo, Thomas F. ; Chorkendorff, Ib
in: Nature Materials, vol: 23, pages: 101-107

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1038/s41563-023-01702-1

Carrier Cooling in Lead Halide Perovskites

Lin, Weihua ; Canton, Sophie E. ; Zheng, Kaibo ; Pullerits, Tõnu
in: ACS Energy Letters, vol: 9, pages: 298-307

Type: Review (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1021/acsenergylett.3c02359

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