Resultados da busca - Stephan Irle

Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals por Gang Seob Jung, Hunjoo Myung, Stephan Irle

Obter o texto integral

Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules por Massimiliano Lupo Pasini, Kshitij Mehta, Pilsun Yoo, Stephan Irle

Obter o texto integral

Performance of Density-Functional Tight-Binding in Comparison to Ab Initio and First-Principles Methods for Isomer Geometries and Energies of Glucose Epimers in Vacuo and Solution por Ka Hung Lee, Udo Schnupf, Bobby G. Sumpter, Stephan Irle

Obter o texto integral

Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia por Aulia Sukma Hutama, Lala Adetia Marlina, Chien-Pin Chou, Stephan Irle, Thomas S. Hofer

Obter o texto integral

Inverse mapping of properties to composition through generative modeling for designing molten salts por Julian Barra, Rajni Chahal, Shubhojit Banerjee, Massimiliano Lupo Pasini, Stephan Irle, Stephen Lam

Obter o texto integral

Deep learning workflow for the inverse design of molecules with specific optoelectronic properties por Pilsun Yoo, Debsindhu Bhowmik, Kshitij Mehta, Pei Zhang, Frank Liu, Massimiliano Lupo Pasini, Stephan Irle

Obter o texto integral

Adaptive language model training for molecular design por Andrew E. Blanchard, Debsindhu Bhowmik, Zachary Fox, John Gounley, Jens Glaser, Belinda S. Akpa, Stephan Irle

Obter o texto integral

Cryptic bioactivity capacitated by synthetic hybrid plant peptides por Yuki Hirakawa, Hidefumi Shinohara, Kai Welke, Stephan Irle, Yoshikatsu Matsubayashi, Keiko U. Torii, Naoyuki Uchida

Obter o texto integral

Water-mediated deracemization of a bisporphyrin helicate assisted by diastereoselective encapsulation of chiral guests por Naoki Ousaka, Shinya Yamamoto, Hiroki Iida, Takuya Iwata, Shingo Ito, Yuh Hijikata, Stephan Irle, Eiji Yashima

Obter o texto integral

Light-melt adhesive based on dynamic carbon frameworks in a columnar liquid-crystal phase por Shohei Saito, Shunpei Nobusue, Eri Tsuzaka, Chunxue Yuan, Chigusa Mori, Mitsuo Hara, Takahiro Seki, Cristopher Camacho, Stephan Irle, Shigehiro Yamaguchi

Obter o texto integral

Stacked antiaromatic porphyrins por Ryo Nozawa, Hiroko Tanaka, Won-Young Cha, Yongseok Hong, Ichiro Hisaki, Soji Shimizu, Ji-Young Shin, Tim Kowalczyk, Stephan Irle, Dongho Kim, Hiroshi Shinokubo

Obter o texto integral

Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro por Mikhail A. Hameedi, Erica T. Prates, Michael R. Garvin, Irimpan I. Mathews, B. Kirtley Amos, Omar Demerdash, Mark Bechthold, Mamta Iyer, Simin Rahighi, Daniel W. Kneller, Andrey Kovalevsky, Stephan Irle, Van-Quan Vuong, Julie C. Mitchell, Audrey Labbe, Stephanie Galanie, Soichi Wakatsuki, Daniel Jacobson

Obter o texto integral