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Currently displaying 2901 - 2920 of 30197 publications

Tracking and Understanding Dynamics of Atoms and Clusters of Late Transition Metals with In-Situ DRIFT and XAS Spectroscopy Assisted by DFT

BB Sarma, J Jelic, D Neukum, DE Doronkin, X Huang, F Studt, J-D Grunwaldt

The Journal of Physical Chemistry C

(2023)

127

3032

(doi: 10.1021/acs.jpcc.2c07263)

Excited states, symmetry breaking, and unphysical solutions in state-specific CASSCF theory

A Marie, HGA Burton

(2023)

(doi: 10.48550/arxiv.2301.11731)

Cation disorder dominates the defect chemistry of high-voltage LiMn1.5Ni0.5O4 (LMNO) spinel cathodes

J Cen, B Zhu, S Kavanagh, A Squires, D Scanlon

(2023)

(doi: 10.26434/chemrxiv-2023-nk8lr-v2)

Furan-based inhibitors of pyruvate dehydrogenase: SAR study, biochemical evaluation and computational analysis

F Leeper, AHY Chan, TCS Ho, DR Parle

Organic & Biomolecular Chemistry

(2023)

1755

(doi: 10.1039/d2ob02272a)

A Deep Potential model for liquid-vapor equilibrium and cavitation rates of water

I Sanchez-Burgos, MC Muniz, JR Espinosa, AZ Panagiotopoulos

(2023)

Hallucinating functional protein sequences.

D Belanger, LJ Colwell

Nat Biotechnol

(2023)

1073

(doi: 10.1038/s41587-022-01634-2)

Strategies for Conditional Regulation of Proteins

K Nadendla, GG Simpson, J Becher, T Journeaux, M Cabeza-Cabrerizo, GJL Bernardes

JACS Au

(2023)

344

(doi: 10.1021/jacsau.2c00654)

Convergence of Møller-Plesset perturbation theory for excited reference states

D-G Oprea, HGA Burton

(2023)

(doi: 10.48550/arxiv.2301.10539)

Correction: Thiamine analogues as inhibitors of pyruvate dehydrogenase and discovery of a thiamine analogue with non-thiamine related antiplasmodial activity (RSC Medicinal Chemistry (2022) 13 (817-821) DOI: 10.1039/D2MD00085G)

AHY Chan, I Fathoni, TCS Ho, KJ Saliba, FJ Leeper

RSC Med Chem

(2023)

190

(doi: 10.17863/CAM.91768)

Chem-map profiles drug binding to chromatin in cells

Z Yu, J Spiegel, L Melidis, WWI Hui, X Zhang, A Radzevičius, S Balasubramanian

Nature Biotechnology

(2023)

1265

(doi: 10.1038/s41587-022-01636-0)

Disintegrate (DIN) Theory Enabling Precision Engineering of Proteins

P Chauhan, R V, M Kumar, R Molla, U V B, V Rai

ACS Central Science

(2023)

137

(doi: 10.1021/acscentsci.2c01455)

Cooperative Initiation in a Dinuclear Indium Complex for CO2 Epoxide Copolymerization

H-J Jung, K Nyamayaro, HA Baalbaki, C Goonesinghe, P Mehrkhodavandi

Inorganic Chemistry

(2023)

1968

(doi: 10.1021/acs.inorgchem.2c03192)

Roadmap on chalcogenide photonics

B Gholipour, SR Elliott, MJ Müller, M Wuttig, DW Hewak, BE Hayden, Y Li, SS Jo, R Jaramillo, RE Simpson, J Tominaga, Y Cui, A Mandal, BJ Eggleton, M Rochette, M Rezaei, I Alamgir, HM Shamim, R Kormokar, A Anjum, GT Zeweldi, TS Karnik, J Hu, SO Kasap, G Belev, A Reznik

Journal of Physics: Photonics

(2023)

012501

(doi: 10.1088/2515-7647/ac9a91)

Molecular Dynamics with Chemical AccuracyAlkane Adsorption in Acidic Zeolites

F Berger, M Rybicki, J Sauer

ACS Catalysis

(2023)

2011

(doi: 10.1021/acscatal.2c05493)

Soluble Diphenylhexatriene Dimers for Intramolecular Singlet Fission with High Triplet Energy.

O Millington, S Montanaro, A Leventis, A Sharma, SA Dowland, N Sawhney, KJ Fallon, W Zeng, DG Congrave, AJ Musser, A Rao, H Bronstein