[ASAP] Mining of Effective Local Order Parameters to Classify Ice Polymorphs

The Journal of Physical Chemistry ADOI: 10.1021/acs.jpca.1c06685

2h

[ASAP] Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory

The Journal of Physical Chemistry ADOI: 10.1021/acs.jpca.1c04595

2h

[ASAP] Electronic Coherences Steer the Strong Isotope Effect in the Ultrafast Jahn–Teller Structural Rearrangement of Methane Cation upon Tunnel Ionization

The Journal of Physical Chemistry ADOI: 10.1021/acs.jpca.1c06431

2h

[ASAP] Computational Survey of Recent Experimental Developments in the Hydroxylation Mechanism of Kynurenine 3-Monooxygenase

The Journal of Physical Chemistry ADOI: 10.1021/acs.jpca.1c05397

6h

[ASAP] Theoretical Study of the Reaction of the Methylidyne Radical (CH; X²Π) with 1-Butyne (CH₃CH₂CCH; X¹A′)

The Journal of Physical Chemistry ADOI: 10.1021/acs.jpca.1c07519

19h

[ASAP] Theoretical Insights into Excitation-Induced Oxygen Activation on a Tetrahedral Ag₈ Cluster

The Journal of Physical Chemistry ADOI: 10.1021/acs.jpca.1c05129

1d

[ASAP] Investigation of the Failure of the MP2 Method to Describe the Out-of-Plane Bending Motions of Carbon–Carbon Double-Bonded Molecules: The Role of Atomic Orbitals

The Journal of Physical Chemistry ADOI: 10.1021/acs.jpca.1c06336

2d

[ASAP] Cyclotrimerization of Acetylene under Thermal Conditions: Gas-Phase Kinetics of V⁺ and Fe⁺ + C₂H₂

The Journal of Physical Chemistry ADOI: 10.1021/acs.jpca.1c06439

2d

[ASAP] On the Determination of Halogen Atom Reduction Potentials with Photoredox Catalysts

The Journal of Physical Chemistry ADOI: 10.1021/acs.jpca.1c06772

2d

[ASAP] How Is the Oxidation Related to the Tautomerization in Vitamin B9?

The Journal of Physical Chemistry ADOI: 10.1021/acs.jpca.1c06678

3d