Sotiris Xantheas | Environmental Molecular Sciences Laboratory

Development of accurate force fields for aqueous biological environments using a massively parallel multiscale approach

Lead Institution

Intel Corporation

Principal Investigator

Jeffrey Hammond

Project type

Capability Research

The ability to calculate accurate energies and properties of large molecules with massively-parallel computers presents an extraordinary opportunity to develop new models for bonded and non-bonded…

(gc3565)Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

The area of environmental chemical science is dominated by issues of scaling in space and time. The goal of environmental science is to understand the current state of the environment based on our…

Hydrogen Bonds in Solid Hydrates of Aqueous Salts studied by
Quantum Simulations and Sub-picosecond Infrared Spectroscopy

Lead Institution

Technische Universität München

Principal Investigator

Alfred Laubereau

Project type

Exploratory Research

Solid hydrates of salts containing a fixed ratio of water molecules in their crystal structures have attracted special interest due to their importance in geology, chemistry, and physics. The quest…

Unveiling the structure, dynamics and spectral properties of aqueous clusters: A new theoretical approach

Lead Institution

University of California, Berkeley

Principal Investigator

Martin Head-Gordon

Project type

Exploratory Research

Elucidating the nature of aqueous solvation and in particular of hydrogen bonding are important for understanding chemical reactions in the atmosphere and at aqueous interfaces. Infrared (IR) and …

Benchmark studies of non-covalent stacking interactions

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Edoardo Apra

We propose to study non-covalent interactions resulting from the stacking between aromatic rings. These types of interactions control the structure of DNA and RNA fragments, they play a role in…

Benchmark studies of non-covalent stacking interactions

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Edoardo Apra

Non-covalent interactions have manifested their importance as the dominant types of interactions that control supramolecular chemistry with applications in molecular self-assembly, folding, molecular…

Benchmark studies of non-covalent interactions

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Edoardo Apra

Non-covalent interactions have manifested their importance as the dominant types of interactions that control supramolecular chemistry with applications in molecular self-assembly, folding, molecular…

Non-covalent interactions of atmospherically and geologically important species

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sotiris Xantheas

We will rely on the highly scalable (T) module of NWChem's CCSD(T) electronic structure method to derive accurate interaction potentials between C60 molecules. These will be used to obtain an ab…

Computational chemical and materials science to study nanoscale surface reactivity and radiation resistance of metal oxides

Lead Institution

University of Minnesota

Principal Investigator

Joern Siepmann

Project type

Exploratory Research

This particular research in the Molecular Interactions and Transformations group is aimed at achieving a fundamental molecular level understanding of the generation, transport and fate of excited…

Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sotiris Xantheas

Project type

Capability Research

The field of environmental science is dominated by issues of scaling in space and time. The goal of environmental science is to understand the current state of the environment based on our knowledge…

SGI Altix Allocation for Advanced Computing Technology Lab

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jarek Nieplocha

This is a placeholder proposal to manage time allocation under EMSL resource tracking system.

(gc1-2002)A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere

Lead Institution

Purdue University

Principal Investigator

Joseph Francisco

Project type

Capability Research

An understanding of the mechanisms and kinetics of aerosol formation and ozone production in the troposphere are currently a high priority because they are recognized as two major effects of energy…

Computational studies of the heterogeneous production of molecular chlorine by OH oxidation of chloride in sea salt

Lead Institution

University of California, Irvine

Principal Investigator

Douglas Tobias

Project type

Large-Scale EMSL Research

We propose to study, by means of electronic structure calculations, the heterogeneous and bulk mechanisms of the oxidation of Cl- to gaseous Cl2 occurring on the surface and in the interior of marine…

Mapping of H2O potential in the ice-like medium

Lead Institution

University of Warsaw

Principal Investigator

Joanna Sadlej

Project type

Exploratory Research

We propose to study the effect of the local environment on the intramolecular properties of water in an ice-like medium. We will use hierarchical descriptions of the intermolecular interactions…

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