Results 31 to 40 of about 256 (70)

Fluxional Halogen Bonds Versus Interlayer Stacking – Theory Meets Experiment

Chemistry – A European Journal, Volume 31, Issue 70, December 12, 2025.
Joint high‐resolution X‐ray diffraction and density functional theory investigations reveal the existence of fluxional halogen bonds in the cocrystal of 1,4‐diiodobenzene and 1,4‐dinitrobenzene. At 130 K this solid undergoes a reversible crystal‐to‐crystal phase transition from the high‐temperature 1α phase with a symmetric bifurcated halogen bond to a
Cai Yue Gao, Annika Schmidt, Ruimin Wang, Carsten Strohmann, Ulli Englert, Si‐Dian Li   +5 more
wiley   +1 more source

Nonlinear Thermal/Mechanical Buckling of Orthotropic Annular/Circular Nanoplate with the Nonlocal Strain Gradient Model. [PDF]

Micromachines (Basel), 2023
Sadeghian M, Palevicius A, Janusas G.
europepmc   +1 more source

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection. [PDF]

J Chem Theory Comput, 2022
King DS, Hermes MR, Truhlar DG, Gagliardi L.   +3 more
europepmc   +1 more source

Analysis of planes within reduced micromorphic model. [PDF]

Sci Rep, 2021
Dhaba ARE, Mousavi SM.
europepmc   +1 more source

Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters. [PDF]

J Phys Chem A, 2023
Zhai H, Lee S, Cui ZH, Cao L, Ryde U, Chan GK.   +5 more
europepmc   +1 more source

Inverse Design of Micro Phononic Beams Incorporating Size Effects via Tandem Neural Network. [PDF]

Materials (Basel), 2023
Li J, Miao Z, Li S, Ma Q.
europepmc   +1 more source

Deciphering the complexities of crystalline state(s) with molecular simulations. [PDF]

Commun Chem
Desgranges C, Delhommelle J.
europepmc   +1 more source

On the Fidelity Robustness of CHSH-Bell Inequality via Filtered Random States. [PDF]

Entropy (Basel), 2023
Mandarino A, Scala G.
europepmc   +1 more source

Rationalizing the Influence of Solvent on the Nucleation of Griseofulvin through Classical and Nonclassical Pathways. [PDF]

Cryst Growth Des
Diniz MO, Barua H, Cookman J, Svärd M, Rasmuson Å, Hudson SP.   +5 more
europepmc   +1 more source

Understanding chemistry: from "heuristic (soft) explanations and reasoning by analogy" to "quantum chemistry". [PDF]

Chem Sci, 2022
Seeman JI, Tantillo DJ.
europepmc   +1 more source