Results 41 to 50 of about 11,353 (143)

Accurate Chemical Reaction Modeling on Noisy Intermediate-Scale Quantum Computers Using a Noise-Resilient Wavefunction Ansatz

Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy intermediate-scale quantum (NISQ) devices.
Zeng, Xiongzhi, Zhang, Huili, Zhang, Shizheng, Liu, Pei, Linghu, Kehuan, Cui, Jiangyu, Cai, Xiaoxia, Liu, Jie, Li, Zhenyu, Yang, Jinlong   +9 more
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Mic-hackathon 2024: hackathon on machine learning for electron and scanning probe microscopy

Machine Learning: Science and Technology
Microscopy is one of the primary sources of information on materials structure and functionality at the nanometer and atomic scales. The data generated through microscopy is often contained in well-structured datasets, enriched with extensive metadata ...
Utkarsh Pratiush, Austin Houston, Kamyar Barakati, Aditya Raghavan, Ralph Bulanadi, Xiangyu Yin, Samuel S Welborn, Dasol Yoon, Harikrishnan K P, Zhaslan Baraissov, Desheng Ma, Mikolaj Jakowski, Shawn-Patrick Barhorst, Alexander J Pattison, Panayotis Manganaris, Sita Sirisha Madugula, Sai Venkata Gayathri Ayyagari, Vishal Kennedy, Michelle Wang, Kieran J Pang, Ian Addison-Smith, Willy Menacho, Horacio V Guzman, Alexander Kiefer, Nicholas Furth, Nikola L Kolev, Mikhail Petrov, Viktoriia Liu, Sergey Ilyev, Srikar Rairao, Tommaso Rodani, Ivan Pinto-Huguet, Xuli Chen, Josep Cruañes, Marta Torrens, Jovan Pomar, Fanzhi Su, Pawan Vedanti, Zhiheng Lyu, Xingzhi Wang, Lehan Yao, Amir Taqieddin, Forrest Laskowski, Yu-Tsun Shao, Benjamin Fein-Ashley, Yi Jiang, Vineet Kumar, Himanshu Mishra, Yogesh Paul, Adib Bazgir, Rama Chandra Praneeth Madugula, Yuwen Zhang, Pravan Omprakash, Jian Huang, Eric Montufar-Morales, Vivek Chawla, Harshit Sethi, Jie Huang, Lauri Kurki, Grace Guinan, Addison Salvador, Arman Ter-Petrosyan, Madeline Van Winkle, Steven R Spurgeon, Ganesh Narasimha, Zijie Wu, Richard Liu, Yongtao Liu, Boris Slautin, Andrew R Lupini, Rama Vasudevan, Gerd Duscher, Sergei V Kalinin   +72 more
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Computational chemistry studies of carbohydrates, fullerenes and other systems: molecular mechanics modeling, molecular dynamics simulations and quantum chemical calculations

, 1993
Ce travail de thèse consiste tout d'abord en l'étude théorique par des méthodes ab initio (CASSCF, MRCI, Moeller-Plesset) ainsi que par la mécanique moléculaire et la dynamique moléculaire de radicaux aminoxyles allant du modèle le plus simple, H₂NO, à des structures plus complexes telles que des sucres marqués par un groupe aminoxyle.
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RSS (http://www.iaees.org/publications/journals/nb/rss.xml)

Network Biology
Network Biology ISSN 2220-8879
Network Biology (ISSN 2220-8879)
doaj  

Network Biology (http://www.iaees.org/publications/journals/nb/online-version.asp)

Network Biology
Network Biology ISSN 2220-8879
networkbiology@iaees.org
doaj  

<i>MechaSuite</i>: An Integrated Software for Chemical Reaction Mechanism Analysis and Microkinetic Modeling. [PDF]

J Chem Inf Model
Millán R, Ródenas M, Misturini A.
europepmc   +1 more source

Theoretical Perspectives of Precision Chemistry. [PDF]

Precis Chem
Ma H, Liu J, Li Z, Yang J.
europepmc   +1 more source

A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era. [PDF]

J Chem Theory Comput
Li Z, Chen X, Wen H, Zhang RQ, Li M, Zhang X, Yin H, Yang Q, Lam KY, Lio P, Yiu SM.   +10 more
europepmc   +1 more source

How to Use Quantum Computers for Biomolecular Free Energies. [PDF]

J Chem Theory Comput
Günther J, Weymuth T, Bensberg M, Witteveen F, Teynor MS, Thomasen FE, Sora V, Bro-Jørgensen W, Husistein RT, Erakovic M, Miller M, Weisburn L, Cho M, Eckhoff M, Harrow AW, Krogh A, Van Voorhis T, Lindorff-Larsen K, Solomon G, Reiher M, Christandl M.   +20 more
europepmc   +1 more source

Quantifying the Number of Dark, Gray, and Bright States as a Function of the Spectral Overlap in Polaritonic Systems. [PDF]

Nano Lett
Bhuyan R, Sokolovskii I, Schäfer C, Groenhof G, Börjesson K.   +4 more
europepmc   +1 more source