Results 231 to 240 of about 7,871,511 (280)

HighFold4: extending AlphaFold3 to accurate cyclic peptide conformation prediction via custom chemical connectivity. [PDF]

Brief Bioinform
Zhang C, Wang W, Zhu R, Cao S, Xu Y, Zhu N, Wu Y, Guo J, Duan H.   +8 more
europepmc   +1 more source

Computer Vision from Tea Cultivation to Quality Evaluation. [PDF]

Foods
Chen Z, Wang J, Sun Y, Pang J, Xin W, Zhang Q, Zhou J.   +6 more
europepmc   +1 more source

Domain-generalized representation learning for cross-chemical-family toxicity prediction. [PDF]

Sci Rep
Mahdi WA, Alhowyan A, Obaidullah AJ.
europepmc   +1 more source

ACHIEVING CHEMICAL ACCURACY BY QUANTUM MONTE CARLO

, 1983
Lester, W.A., Reynolds, P.J.
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µORScreen: a lightweight consensus modeling framework for µ-opioid receptor ligand prediction and virtual screening. [PDF]

RSC Adv
Chen K, Huang J, Xu J, Bai D, Bi T, Liu Z, Sun Q, Dai Y.   +7 more
europepmc   +1 more source

Recognition Analysis of Ginseng Radix et Rhizoma and Confused Varieties according to Chemometrics and Machine Learning. [PDF]

ACS Omega
Cao T, Zhao J, Ji X, Liang H, Zhou N, Kang L, Guo F, Li S.   +7 more
europepmc   +1 more source

High accuracy calculations of prototypical chemical systems

, 2011
openaire   +1 more source

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Route to Chemical Accuracy for Computational Uranium Thermochemistry

Journal of Chemical Theory and Computation, 2022
Benchmark spinor-based relativistic coupled-cluster calculations for the ionization energies of the uranium atom, the uranium monoxide molecule (UO), and the uranium dioxide molecule (UO2) and for the bond dissociation energies of UO and UO2 are reported.
Chaoqun Zhang, Lan Cheng
openaire   +2 more sources

Quantum Mechanical Calculations to Chemical Accuracy

Science, 1991
Full configuration-interaction (FCI) calculations have given an unambiguous standard by which the accuracy of theoretical approaches of incorporating electron correlation into molecular structure calculations can be judged. In addition, improvements in vectorization of programs, computer technology, and algorithms now permit a systematic study of the ...
C W, Bauschlicher, S R, Langhoff
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On the Accuracy of Chemical Relaxation Measurements

Instrumentation Science & Technology, 1971
SUMMARY An analysis is presented of the accuracy obtainable in relaxation experiments with the temperature- or pressure-jump techniques. A procedure is proposed to determine the relaxation time of the main exponential in case of the superposition of two (or more) relaxing effects one of which has an amplitude considerably larger than the other(s ...
H. Strehlow, J. Jen
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