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Currently displaying 2621 - 2640 of 29636 publications

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

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

(2023)

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

A Marie, HGA Burton

(2023)

(doi: 10.48550/arxiv.2301.11731)

Furan-based Thiamine Antagonists for Pyruvate Dehydrogenase: SAR Investigation, Biochemical Evaluation and Computational Analysis

F Leeper, AHY Chan, TCS Ho, DR Parle

Organic & Biomolecular Chemistry

(2023)

1755

(doi: 10.1039/d2ob02272a)

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 Medicinal Chemistry

(2023)

190

(doi: 10.1039/d2md90043b)

Accurate Energy Barriers for Catalytic Reaction Pathways: An Automatic Training Protocol for Machine Learning Force Fields

L Schaaf, E Fako, S De, A Schäfer, G Csányi

(2023)

(doi: 10.48550/arxiv.2301.09931)

Cooperative Initiation in a Dinuclear Indium Complex for CO₂ Epoxide Copolymerization.

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

Inorg Chem

(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)

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)

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