S. Seeger

An atomic and molecular database for analysis of submillimetre line observations

Definitive Ab Initio Studies of Model S_N2 Reactions CH₃X+F⁻ (X=F, Cl, CN, OH, SH, NH₂, PH₂)

Atomic and Molecular Electron Affinities:  Photoelectron Experiments and Theoretical Computations

One Century of Aryne Chemistry

The ReaxFF reactive force-field: development, applications and future directions

Conceptual Density Functional Theory

Microwave Spectra and Molecular Structures of (Z)-Pent-2-en-4-ynenitrile and Maleonitrile

Semiempirical hybrid density functional with perturbative second-order correlation

Free Energy Profiles for the Identity S_N2 Reactions Cl^- + CH₃Cl and NH₃ + H₃BNH₃:  A Constraint Ab Initio Molecular Dynamics Study

SHINING, A Survey of Far-infrared Lines in Nearby Galaxies. I. Survey Description, Observational Trends, and Line Diagnostics

Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers:  A Molecular Picture

An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations

Small Carbon Clusters:  Spectroscopy, Structure, and Energetics

Trajectory Studies of S_N2 Nucleophilic Substitution. 7. F^- + CH₃Cl → FCH₃ + Cl^-

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

Superoxide Ion: Generation and Chemical Implications

Broad Family of Carbon Nanoallotropes: Classification, Chemistry, and Applications of Fullerenes, Carbon Dots, Nanotubes, Graphene, Nanodiamonds, and Combined Superstructures

Density Functionals with Broad Applicability in Chemistry

A new method of calculation of Franck–Condon factors which includes allowance for anharmonicity and the Duschinsky effect: Simulation of the He I photoelectron spectrum of ClO2

The CO molecule: the role of basis set and correlation treatment in the calculation of molecular properties

Model Identity S_N2 Reactions CH₃X + X^- (X = F, Cl, CN, OH, SH, NH₂, PH₂):  Marcus Theory Analyzed

Benchmark ab Initio Energy Profiles for the Gas-Phase S_N2 Reactions Y^- + CH₃X → CH₃Y + X^- (X,Y = F,Cl,Br). Validation of Hybrid DFT Methods

Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in S_N2 Reactions

Using the Constrained DFT Approach in Generating Diabatic Surfaces and Off Diagonal Empirical Valence Bond Terms for Modeling Reactions in Condensed Phases

Thick discs, and an outflow, of dense gas in the nuclei of nearby Seyfert galaxies

The Only Stable State of O₂^-Is the X²Π_gGround State and It (Still!) Has an Adiabatic Electron Detachment Energy of 0.45 eV

cp2k: atomistic simulations of condensed matter systems

Equilibrium Structure of cis-Hex-3-ene-1,5-diyne and Relevance to the Bergman Cyclization

Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited

Equilibrium geometry of HC₃N

On the bending vibration of NH−2: An ab initio study

Ab initio calculations on molecules of interest to interstellar cloud chemistry

Stationary points of the potential surface for the reaction F⁻ + CH₃Cl → FCH₃ + Cl⁻: Results of large‐scale coupled cluster calculations

A theoretical investigation of HC2NC and HNC3

Quantum-chemical investigations of small molecular anions