Abstract: A system, method and program product for managing data for researchers. A research data server receives and manages experimental data and research data and results from the researchers, and operates with a virtual storage device to maintain the experimental data and research data and results. A reference data access server receives and manages external reference data relating to the research and operating with the virtual storage device to maintain the external reference data. Computational resources allow researchers to capture, process and analyze experimental data to obtain results. A research data network connects the virtual storage device, research data server, reference data access server and the computational resources to allow transfer of data there between. Security management services authenticate and authorize access by the researchers to the system.

Abstract: A system, method and program product for managing data for researchers. A research data server receives and manages experimental data and research data and results from the researchers, and operates with a virtual storage device to maintain the experimental data and research data and results. A reference data access server receives and manages external reference data relating to the research and operating with the virtual storage device to maintain the external reference data. Computational resources allow researchers to capture, process and analyze experimental data to obtain results. A research data network connects the virtual storage device, research data server, reference data access server and the computational resources to allow transfer of data there between. Security management services authenticate and authorize access by the researchers to the system.

Abstract: Molecular modeling is performed using atomic parameters which include an anisotropic dipole polarizability tensor. Permanent atomic multipole parameters may also be included in the model. Energy evaluations including contributions from polarization energy and multipole interactions may be conducted which are useful in characterizing molecular properties for drug discovery, materials evaluation, and other applications.