Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum‐chemical calculations.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2991, doi. 10.1002/jcc.27503
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- Article
Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 32
Results: 31
1
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A computational mechanistic study on the formation of aryl sulfonyl fluorides via Bi(III) redox‐neutral catalysis and further rational design.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2979, doi. 10.1002/jcc.27501
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- Article
3
Full‐dimensional coupled‐channel statistical approach to atom‐triatom systems and applications to H/D + O<sub>3</sub> reaction.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2941, doi. 10.1002/jcc.27500
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- Article
4
Enhancing protein‐ligand binding affinity prediction through sequential fusion of graph and convolutional neural networks.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2929, doi. 10.1002/jcc.27499
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5
Quantum chemical investigation of electronic transitions of mitorubrin azaphilones.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2959, doi. 10.1002/jcc.27498
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6
A machine learning potential construction based on radial distribution function sampling.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2949, doi. 10.1002/jcc.27497
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7
Equation‐of‐motion orbital‐optimized coupled‐cluster doubles method with the density‐fitting approximation: An efficient implementation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2969, doi. 10.1002/jcc.27495
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- Article
8
Sulfide release and rebinding in the mechanism for nitrogenase.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2835, doi. 10.1002/jcc.27494
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9
Ab initio electronic absorption spectra of para‐nitroaniline in different solvents: Intramolecular charge transfer effects.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2899, doi. 10.1002/jcc.27493
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- Article
10
Photophysical properties of donor (D)–acceptor (A)–donor (D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2885, doi. 10.1002/jcc.27492
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- Article
11
Optimized infrared spectrum of (H2O)m:(HCN)n mixtures.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2842, doi. 10.1002/jcc.27491
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- Article
12
GNN‐DDAS: Drug discovery for identifying anti‐schistosome small molecules based on graph neural network.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2825, doi. 10.1002/jcc.27490
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- Article
13
All‐body concept and quantified limits of cooperativity and related effects in homodromic cyclic water clusters from a molecular‐wide and electron density‐based approach.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2812, doi. 10.1002/jcc.27489
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- Article
14
How accurate can Kohn‐Sham density functional be for both main‐group and transition metal reactions.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2878, doi. 10.1002/jcc.27488
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15
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2805, doi. 10.1002/jcc.27487
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- Article
16
Delocalization‐ratio analysis of 3‐center bonding in position‐space for closo‐boranes and related systems: Approaching the styx picture and beyond.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2862, doi. 10.1002/jcc.27486
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17
Energy and spectroscopic parameters of neutral and cations isomers of the C<sub>n</sub>H<sub>2</sub> (n = 2–6) families using high‐level ab‐initio approaches.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2793, doi. 10.1002/jcc.27485
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18
Temperature effects on the branching dynamics in the model ambimodal (6 + 4)/(4 + 2) intramolecular cycloaddition reaction.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2778, doi. 10.1002/jcc.27484
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- Article
19
Spin parameter optimization for spin‐polarized extended tight‐binding methods.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2786, doi. 10.1002/jcc.27482
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20
PGA: A new particle swarm optimization algorithm based on genetic operators for the global optimization of clusters.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2764, doi. 10.1002/jcc.27481
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21
Energetics and spectroscopic studies of CNO(‐)(H2O)n clusters and the temperature dependencies of the isomers: An approach based on a combined recipe of parallel tempering and quantum chemical methods.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2749, doi. 10.1002/jcc.27480
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- Article
22
Extended benchmark set for lattice parameters of inorganic solids.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2702, doi. 10.1002/jcc.27479
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23
Ichor: A Python library for computational chemistry data management and machine learning force field development.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2912, doi. 10.1002/jcc.27477
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- Article
24
Modeling adsorption reactions of ammonium perchlorate on rutile and anatase surfaces.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2739, doi. 10.1002/jcc.27476
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25
Simulating the full spin manifold of triplet‐pair states in a series of covalently linked TIPS‐pentacenes.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2727, doi. 10.1002/jcc.27475
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- Article
26
The C‐terminal self‐binding helical peptide of human estrogen‐related receptor γ can be druggably targeted by a novel class of rationally designed peptidic antagonists.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2771, doi. 10.1002/jcc.27473
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27
Structure and intermolecular interactions in ionic liquid 1‐ethyl‐3‐methylimidazolium bromide and its aqueous solutions investigated by vibrational spectroscopy and quantum chemical computations.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2719, doi. 10.1002/jcc.27472
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28
An influence of electronic structure theory method, thermodynamic and implicit solvation corrections on the organic carbonates conformational and binding energies.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 3004, doi. 10.1002/jcc.27471
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29
Clustering one million molecular structures on GPU within seconds.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2710, doi. 10.1002/jcc.27470
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30
An algorithm for very high pressure molecular dynamics simulations.
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- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2848, doi. 10.1002/jcc.27461
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31
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 32, p. 2691, doi. 10.1002/jcc.27165
- Publication type:
- Article