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Currently displaying 3621 - 3640 of 31556 publications

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

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

(2023)

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)

MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields

I Batatia, DP Kovács, GNC Simm, C Ortner, G Csányi

(2023)

(doi: 10.48550/arxiv.2206.07697)

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)

Hallucinating functional protein sequences

D Belanger, LJ Colwell

Nature biotechnology

(2023)

1073

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

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 medicinal chemistry

(2023)

190

(doi: 10.17863/CAM.91782)

Convergence of Møller-Plesset perturbation theory for excited reference states

D-G Oprea, HGA Burton

(2023)

(doi: 10.48550/arxiv.2301.10539)

Revisiting the Ramachandran plot based on statistical analysis of static and dynamic characteristics of protein structures.

SW Park, BH Lee, SH Song, MK Kim

Journal of Structural Biology

(2023)

215

107939

(doi: 10.1016/j.jsb.2023.107939)

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)

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)

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)

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)

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)

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

J Am Chem Soc

(2023)

145

2499

(doi: 10.1021/jacs.2c12060)

Excess mortality associated with high ozone exposure: A national cohort study in China