Determination and analysis of the 2 A-structure of copper, zinc superoxide dismutase.

On the origins of triterpenoid skeletal diversity.

Conformation of non-aromatic ring Compounds—XXV: Geometry and conformation of ring D in some steroids from X-ray structure determinations

A procedure to adapt electron densities of isolated molecules for the evaluation of intermolecular energies, first introduced in paper 1 (Gavezzotti, A. J. Phys. Chem. B 2002, 106, 4145) is here improved for polarization energy and extended to dispersion and repulsion terms. Dispersion is evaluated from atomic polarizabilities distributed over the electron density, using an average ionization potential taken as the energy of the highest occupied molecular orbital, in a London-type inverse sixth-power formulation. Repulsion is evaluated from the overlap between electron densities. The method, called semiclassical density sums (SCDS), requires only four disposable numerical parameters and allows a complete evaluation of intermolecular interaction energies for a rather wide range of molecular systems. Calculations on molecular dimers, in comparison with results obtained by high-level quantum chemical methods, show that SCDS energies are quite reliable, at a fraction of the computational cost. The sublimation...

Calculation of Intermolecular Interaction Energies by Direct Numerical Integration over Electron Densities. 2. An Improved Polarization Model and the Evaluation of Dispersion and Repulsion Energies

Tetracyclic diterpenoid hydrocarbons in some Australian coals, sediments and crude oils

The three dimensional structure of adenosine triphosphate in the hydrated disodium salt is reported to a resolution of 0.9 A.

Three Dimensional Structure of Adenosine Triphosphate

Structural studies of benzene derivatives. VII. Refinement of the crystal structure of p‐dinitrobenzene

The molecular and crystal structure of 2α-bromoarborinone

Structural studies of benzene derivatives. I. Refinement of the crystal structure of p‐phenylenediamine dihydrochloride

The use of phosphorus and boron sulfides as sulfurizing agents: a general route to dithiocarboxylate complexes

L. Riva di Sanseverino

Papers

Three Dimensional Structure of Adenosine Triphosphate

Structural studies of benzene derivatives. VII. Refinement of the crystal structure of p‐dinitrobenzene

The molecular and crystal structure of 2α-bromoarborinone

Structural studies of benzene derivatives. I. Refinement of the crystal structure of p‐phenylenediamine dihydrochloride

The use of phosphorus and boron sulfides as sulfurizing agents: a general route to dithiocarboxylate complexes