From molecular to macroscopic: predicting liquid-liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood-Buff theory. [PDF]
Chem SciPeroutka AA, Stephenson GB, Servis MJ.
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Aromatic amino acid-metal ion interactions: comparative effects of alkali and Zn<sup>2+</sup> on acidity and coordination behavior via QM studies. [PDF]
Amino AcidsKalhor S, Fattahi A.
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Exploiting quantum chaos diagnostics in QAOA for enhanced hybrid quantum classical deep learning classification. [PDF]
Sci RepVillalba-Díez J, Losada-González JC.
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Optimizing direct-modulated laser LiFi systems for hospital environments through simulation-driven analysis of BER, SNR, and Q-factor performance. [PDF]
Open Res EurSharma A, Garg L, A Xuereb P.
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Concordant Mode Approach (CMA): Vibrational Analysis of New and Upgraded Intermolecular Benchmarks for Noncovalent Bonding. [PDF]
J Phys Chem ADornshuld LNO +4 more
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Investigation of propyl ethanoate + C<sub>6</sub>-C<sub>10</sub> 1-alkanols: experimental properties, molecular dynamics, and quantum chemical insights. [PDF]
RSC AdvAlmasi M, Vatanparast M, Noubigh A.
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Solvent Environment Influences Molecular Conformation and Electron Transport in Peptides. [PDF]
J Phys Chem LettSamajdar R +4 more
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On Covalent N<sub>2</sub>H<sub>6</sub>: A High-Energy, Non-Lewis, Local Minimum That May (Not) Exist. [PDF]
J Phys Chem ADonald KJ, Ruthven G.
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Investigating the Effects of Electron Correlation and Methylation on the <i>S</i><sub>1</sub>/<i>S</i><sub>0</sub> Conical Intersection Seam of Fulvene. [PDF]
J Chem Theory ComputSegarra-Martí J, Bearpark MJ.
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Free-Energy Profiles of Confined Reactions: Influence of Confinement Type and Challenges for Metadynamics Methods. [PDF]
ACS Phys Chem AuErnst M, Hutter J.
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