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  • Currently displaying 21 - 40 of 31814 publications
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pymatgen: 15 years of community growth, new functionality, and future prospects
J George, MK Horton, AD Kaplan, SR Kavanagh, J Riebesell, AS Rosen, H Yang, F Adams, M Amachraa, O Andriuc, OA Ashour, S Bajaj, E Banyas, L Barroso-Luque, K Berket, N Bernstein, A Bhardwaj, AHU Bhatti, SM Blau, B Bocklund, A Bonkowski, D Broberg, G Brunin, K Bystrom, CA Cardot, R Chang, C Chen, W Chen, X Chen, Y Chiang, K Choudhary, OA Cohen, MD Costa, ST Dacek, MD Jong, T Demeyere, AK Dozier, A Dunn, S Dwaraknath, MT Dylla, K Eimre, AR Epstein, C Ertural, M Esters, ML Evans, J Falke, A Fekete, B Field, A Fonari, NC Frey, DW Gaines, AM Ganose, M Giantomassi, REA Goodall, P-F Gostin, A Gupta, V-A Ha, G Hautier, N Heinsdorf, MF Herbst, T Hou, P Huck, Y Ikeda, AJ Jackson, S Jayaraman, FR Kearns, S Kim, RS Kingsbury, AM Krajewski, Y Kumagai, MC Kuner, WT Laderer, W Li, X-G Li, YH Liang, H Liu, K Liu, M Liu, A Lutfi, O Marchand, MJ McDermott, BK Medasani, F Meng, KD Miller, H Miranda, RS Mohanakrishnan, JH Montoya, GC Moore, BJ Morgan, JM Munro, K Muraoka, AA Naik, W O'Leary, A Onwuli, J Park, DF Parsons, K Pei, G Petretto, TAR Purcell, J Qi, X Qu, I Radchenko, NN Rajput, F Ricci, BS Rich, WD Richards, G-M Rignanese, X Ruan, GS Vallverdu, J Schmidt, J-X Shen, R Shimogawa, K Shinohara, AK Singh, E Sivonxay, S Smeets, TE Smidt, A Sobolev, EWC Spotte-Smith, C Stihl, W Sun, JD Sundberg, Y Suzuki, L Talirz, H Tang, E Taw, C Tezak, F Therrien, SD Thiel, SB Torrisi, ME Turiansky, K Ueltzen, MJV Setten, J Vieten, S Vijay, N Wagner, F Wan, A Wang, J Wang, Z Wang, L Ward, T Warford, D Waroquiers, M Wen, O Weser, N Winner, D Winston, M Wolloch, BM Wood, R Woods-Robinson, Y Xiao, Y Xie, F Yalcin, RX Yang, W Ye, P Zarabadi-Poor, J Zeng, H Zhao, K Zheng, H Zhu, Z Zhu, NER Zimmermann, D Zügner, KA Persson, A Jain, SP Ong
(2026)
Electrostatic control of chromatin compaction safeguards against apoptotic DNA release
MFD Spicer, S Wijma, N Schütte, J Huertas, MJ Maristany, JI Pérez López, L Chen, M Alaabo, MK Rosen, R Collepardo-Guevara, DW Gerlich
EMBO Journal
(2026)
Atomic functional site scaffolding in biopolymers with RFdiffusion3.
J Butcher, R Krishna, R Mitra, SM Woodbury, D Kim, RI Brent, Y Li, N Corley, A Favor, A Chen, PT Kim, J Funk, GB Reinoso, K Wu, A Muraishi, HE Eisenach, S Salike, S Mathis, TR Thompson, A Ruder, E Sehgal, A Kubaney, J Chen, Y Politanska, B Coventry, O Zhang, FJ Hardy, B Qiang, K Didi, M Kazman, LL Schaaf, F DiMaio, D Baker
Science
(2026)
Nephrolepis cordifolia Extracts Attenuate Calcium Oxalate Nephrolithiasis Through Redox Modulation and Suppression of Crystal Retention
J Guo, L Yao, J Liu, H Liu, Q Li, Z Li, Y Li
Antioxidants (Basel)
(2026)
15
Computational design of metalloproteases
A Chen, K Wu, H Choi, P Venkatesh, SJ Pellock, N Hanikel, H Shin, D Evans, K Didi, LL Schaaf, C Díaz-Perlas, B Coventry, D Kim, SM Woodbury, P Ji, S Honda, AK Bera, H Nguyen, A Kang, Y Wang, X Li, S Gerben, L Chang, X Yan, B Oller-Salvia, AA Hyman, D Hilvert, D Baker
Nature
(2026)
De novo design of cysteine proteases
H Choi, MS Bauer, B Coventry, P Venkatesh, A Chen, D Kim, AK Bera, A Kang, H Nguyen, S Sadre, J Decarreau, E Joyce, B Shankaran, TR Thompson, G Greenstein, K Didi, LL Schaaf, JM Gershon, AF Shida, GR Lee, D Hilvert, SJ Pellock, D Baker
Nature
(2026)
Tensor-reduced atomic density representations
JP Darby, DP Kovács, I Batatia, MA Caro, GLW Hart, C Ortner, G Csányi
(2026)
Bifunctional Phagocytic Synapse Enhancers Remodel the Tumor Microenvironment to Overcome Immunosuppression
V Sabatino, C Tang, RC Acúrcio, AR Coelho, FM Müller, M Fontes, WT Khaw, C Labão-Almeida, DR Hicks, W Yang, A Vasco Vidal, I Sarkar, D Shome, M Cabeza-Cabrerizo, TV Rohm, S Fleisch, A Gerber, SA Hogan, F Gerster, D Kaymak, S Pantelyushin, J Vom Berg, L Li, RM Reijmers, R Fior, D Baker, HF Florindo, G Hutter, GJL Bernardes
Cancer research
(2026)
Probing Lithium Metal Microstructures with Dynamic Nuclear Polarization from Lithium Metal
M Juramy, T Insinna, SA Maldonado-Ochoa, Z Poujol, G Horwitz, CP Grey
Journal of Physical Chemistry C
(2026)
130
Noise-resilient training of machine learning interatomic potentials
TCW Lam, N O'Neill, C Schran, LL Schaaf
J Chem Phys
(2026)
165
Assessment of an updated polar stratospheric cloud parameterisation for the UK Earth System Model (UKESM1.1) within the UK Met Office Unified Model (v13.9) using CALIOP and MLS observations
I Sangha, NL Abraham, A Orr, H Lu, MC Pitts, LR Poole, M Weimer
Geoscientific Model Development
(2026)
19
Reassessing Methanesulfonic Acid as a Sea Ice Proxy: An Example From the Weddell Sea Sector
RM Smith, ZC Weich, C Giorio, CS Allen, ER Thomas
Geophysical Research Letters
(2026)
53
Stable deep-blue organic light-emitting diodes with reduced efficiency roll-off via accelerated exciton utilization
T Huang, H Zhang, Q Wang, B Li, M Mai, Y Xiao, H Bronstein, R Friend, L Duan, D Zhang
Nature Photonics
(2026)
Zatom-2: Multitask Pretraining on Atomistic Data for Generative Modeling across Domains
M Cretu, A Abrudan, A Panescu, T Perez, R Anand, NB Erichson, MW Mahoney, S Blau, J Jacobson, R Gómez-Bombarelli, R Ying, T Knowles, P Liò, A Morehead
(2026)
Selective Ligand Replacement Leads to Carbene Complexes as Catalysts in Proteins
A Albert Flores, MG Wheeler, OJ Klein, GS Biggs, J Shaw, J Bostock, V Daramy-Williams, M Lambert, N Usselmann, AD Bond, SR Boss, PD Barker
(2026)
Noncentrosymmetric Manganese Bismuth Thiocyanate Perovskites
M Geers, DJ Kubicki, SP Argent, JP Tidey, E Salager, BB Duff, O Fabelo, L Cañadillas-Delgado, MJ Cliffe
Chem Mater
(2026)
38
The AML-Associated A338V Mutation Rewires GPR183 Signaling through C-Terminal Ensemble Redistribution
L Andersson, PA Wesołowski, L Jahrstorfer, AD Rosa, T Heger, V Neuman, AK Sieradzan, DJ Wales, P Kozielewicz
Journal of the American Chemical Society
(2026)
148
How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene
XR Advincula, Y Litman, J Shi, F Della Pia, C Schran, A Michaelides
(2026)
Design and synthesis of bioactive molecules
F Zhang, DR Spring
Beilstein J Org Chem
(2026)
22
Incommensurate Structural and Magnetic Modulations in Potassium-Rich Cryptomelane, K x Mn8O16 (x ≈ 1.45)
LAV Nagle-Cocco, JD Bocarsly, K Sada, ND Kelly, MA Kiefer, E Suard, SJ Day, C Liu, CP Grey, P Barpanda, C Ritter, SE Dutton
Chemistry of Materials
(2026)
38