Results 221 to 230 of about 3,910,302 (248)

Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT. [PDF]

J Comput Chem
Majumdar A, Ramakrishnan R.
europepmc   +1 more source

Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents. [PDF]

Sci Data
Williams NJ, Kabalan L, Stojanovic L, Zólyomi V, Pyzer-Knapp EO.   +4 more
europepmc   +1 more source

Molecular Recognition of SARS-CoV-2 Mpro Inhibitors: Insights from Cheminformatics and Quantum Chemistry. [PDF]

Molecules
Olosunde A, Hu X.
europepmc   +1 more source

Unveiling dual-functional umami peptides with antioxidant effects from eggshell membrane byproducts: A machine learning-guided approach integrating molecular simulation and quantum chemistry. [PDF]

Food Chem X
Zhu L, Li J, Guyonnet V, Xu Y, Dai Q, Zhang M, Wang H, Yi Y, Xu W.   +8 more
europepmc   +1 more source

Convergent Protocols for Computing Protein-Ligand Interaction Energies Using Fragment-Based Quantum Chemistry. [PDF]

J Chem Theory Comput
Bowling PE, Broderick DR, Herbert JM.
europepmc   +1 more source

Photodissociation and electron-collision induced dissociation of C₅H₂F₁₀ using photoelectron-photoion coincidence spectroscopy and quantum chemistry. [PDF]

Sci Rep
Tran NT, Hayashi T, Iwayama H, Ishikawa K.   +3 more
europepmc   +1 more source

Quick-and-Easy Validation of Protein-Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry. [PDF]

J Chem Inf Model
Bowling PE, Broderick DR, Herbert JM.
europepmc   +1 more source

The Fe-MAN Challenge: Ferrates-Microkinetic Assessment of Numerical Quantum Chemistry. [PDF]

J Phys Chem A
Rahrt R, Hein-Janke B, Amarasinghe KN, Shafique M, Feldt M, Guo L, Harvey JN, Pollice R, Koszinowski K, Mata RA.   +9 more
europepmc   +1 more source

Simulating Collision-Induced Dissociation Tandem Mass Spectrometry (CID-MS/MS) for the Blood Exposome Database Using Quantum Chemistry Methods - A Pilot Study. [PDF]

J Am Soc Mass Spectrom
Lee J, Barupal D.
europepmc   +1 more source

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Many-Body Quantum Chemistry on Massively Parallel Computers

Chemical Reviews, 2021
Ashutosh Kumar, Eduard F Valeyev, Chong Peng   +2 more
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