Results 81 to 90 of about 11,792 (181)

<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

Introduction to Modeling and Simulation

, 2002
Basic concepts of computer modeling in science and engineering using discrete particle systems and continuum fields. Techniques and software for statistical sampling, simulation, data analysis and visualization.
Bazant, Martin Z., Cao, Jianshu, Powell, Adam C., Hadjiconstantinou, Nicolas G (Nicholas George), Trout, Bernhardt L., White, Jacob K., Carter, W. Craig, Mirny, Leonid A., Ulm, F.-J. (Franz-Josef), Yip, Sidney, Rosales, Rodolfo, Marzari, Nicola   +11 more
core  

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

Introduction to Modeling and Simulation

, 2006
Basic concepts of computer modeling in science and engineering using discrete particle systems and continuum fields. Techniques and software for statistical sampling, simulation, data analysis and visualization.
Buehler, Markus J., Radovitzky, Raul A., Bazant, Martin Z., Hadjiconstantinou, Nicolas G (Nicholas George), Powell, Adam C., Beers, Kenneth J., Mirny, Leonid A., Ulm, F.-J. (Franz-Josef), Yip, Sidney, Rosales, Rodolfo, Marzari, Nicola   +10 more
core  

Quantum Computing: Vision and Challenges

The recent development of quantum computing, which makes use of entanglement, superposition, and other quantum fundamental concepts, has the ability to provide substantial processing advantages over traditional computing.
Schlote, Leon, Liu, Ji, Song, Houbing, Haunschild, David, Ramamohanarao, Kotagiri, Ottaviani, Carlo, Farouk, Ahmed, Machupalli, Sree Pragna, Gill, Sukhpal Singh, Liu, Xiaoyuan, Claudino, Daniel, Wu, Huaming, Arora, Priyansh, Uhlig, Steve, Cetinkaya, Oktay, Marrone, Stefano, Kaur, Kamalpreet   +16 more
core   +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

The Quantum Optimization Benchmarking Library. [PDF]

Nat Comput Sci
Koch T, Bernal Neira DE, Chen Y, Cortiana G, Egger DJ, Heese R, Hegade NN, Gomez Cadavid A, Huang R, Itoko T, Kleinert T, Maciel Xavier P, Mohseni N, Montanez-Barrera JA, Nakano K, Nannicini G, O'Meara C, Pauckert J, Proissl M, Ramesh A, Schicker M, Shimada N, Takeori M, Valls V, Van Bulck D, Woerner S, Zoufal C.   +26 more
europepmc   +1 more source

Reframing chemistry education in the age of automation and AI. [PDF]

Commun Chem
G Kurth D.
europepmc   +1 more source