1: Is there an Exact Potential Energy Surface?.
2: Self-Consistent Methods Constrained to a Fixed Number of Particles in a Given Fragment and Its Relation to the Electronegativity Equalization Method.
3: Host–Guest and Guest–Guest Interactions between Xylene Isomers Confined in the MIL-47(V) Pore System.
4: Laser Control in Open Quantum Systems: Preliminary Analysis Toward the Cope Rearrangement Control in Methyl-Cyclopentadienylcarboxylate Dimer.
5: Ruthenocene and Cyclopentadienyl Pyrrolyl Ruthenium as Precursors for Ruthenium Atomic Layer Deposition: a Comparative Study of Dissociation Enthalpies.
6: The Boron Conundrum: The Case of Cationic Clusters Bn+ with n = 2-20.
7: Quantum Chemical Study of Self-Doping PPV Oligomers: Spin Distribution of the Radical Forms.
8: Electron Momentum Spectroscopy of Metal Carbonyls: A Reinvestigation of the Role of Nuclear Dynamics.
9: Radical Electrophilicities in Solvent.
10: S5 Graphs as Model Systems for Icosahedral Jahn–Teller Problems.
11: Mechanism of Ketone Hydrosilylation Using NHC–Cu(I) Catalysts: a Computational Study.
12: From Atoms to Biomolecules: a Fruitful Perspective.
13: Stabilization of Merocyanine by Protonation, Charge, and External Electric Fields and Effects on the Isomerization of Spiropyran: a Computational Study.
14: Ewald-Type Formulas for Gaussian-Basis Studies of One-Dimensionally Periodic Systems.
15: Smoothed Gaussian Molecular Fields: an Evaluation of Molecular Alignment Problems.
16: Ab Initio Quantum Chemical and ReaxFF-Based Study of xthe Intramolecular Iminium-Enamine Conversion in a Proline-Catalyzed Reaction.
17: Density Functional Theory for the Description of Charge-Transfer Processes at TTF/TCNQ Interfaces.
18: Implementation in the Pyvib2 Program of the Localized Mode Method and Application to a Helicene.
19: Time-Dependent Density Functional Theory Study of Charge Transfer in Collisions.
20: A Simple DFT-Based Diagnostic for Nondynamical Correlation.
21: Electronic Structure Analysis of Small Gold Clusters Aum (m ̱ 16) by Density Functional Theory.
22: Combining Molecular Dynamics with Monte Carlo Simulations: Implementations and Applications.