A5017079634- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Crystallography and molecular interactions
- Spectroscopy and Quantum Chemical Studies
- Phase Equilibria and Thermodynamics
- Molecular Spectroscopy and Structure
- Transportation and Mobility Innovations
- Electric Vehicles and Infrastructure
- Machine Learning in Materials Science
- Computational Drug Discovery Methods
- Advanced Battery Technologies Research
- Crystallization and Solubility Studies
- Aerodynamics and Fluid Dynamics Research
- Molecular Junctions and Nanostructures
- Atmospheric Ozone and Climate
- Quantum, superfluid, helium dynamics
- Energetic Materials and Combustion
- Icing and De-icing Technologies
- Engineering Applied Research
- Protein Structure and Dynamics
University of Delaware
2016-2022
The University of Texas at Austin
2022
Newark Hospital
2019
Panjab University
2016
Fraunhofer Institute for Environmental, Safety and Energy Technology UMSICHT
2012
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, polymorphic former drug candidate, chloride salt hydrate, co-crystal and bulky flexible molecule. This seen substantial growth in the number participants, broad range giving unique insight into state art field. Significant progress treating molecules, usage hierarchical approaches to ranking structures, application density-functional...
A method is developed for automatic generation of intermolecular two-body, rigid-monomer potential energy surfaces based on symmetry-adapted perturbation theory (SAPT). It also possible to substitute SAPT interaction energies by values computed using sufficiently high-level supermolecular methods. The long-range component the obtained from a rigorous asymptotic expansion with ab initio coefficients which seamlessly connects at large separations. An accompanying software package has been and...
Motivated by the energetic and environmental relevance of methane clathrates, highly accurate ab initio potential energy surfaces (PESs) have been developed for three possible dimers water molecules: (H2O)2, CH4·H2O, (CH4)2. While only a single monomer geometry was used each in calculations, PES parameterization makes it to produce distinct all isotopologues within rigid-monomer approximation. The PESs were fitted computations at frozen-core coupled-cluster level with single, double,...
A method is developed for automatic generation of nonreactive intermolecular two-body potential energy surfaces (PESs) including intramonomer degrees freedom. This method, called flex-autoPES, an extension the autoPES earlier, which assumes rigid monomers. In both cases, whole PES development proceeds without any human intervention. The functional form used a sum products site-site functions (both atomic and off-atomic sites can be used). leading terms with involving different monomers are...
We present a method for the generation of points in space needed to create training data fitting nonlinear parametric models. This uses statistical information extracted from an initial fit on sparse grid select optimal iterative manner and is, therefore, called variance minimizing approach. demonstrate case six-dimensional intermolecular potential energy surfaces (PESs) fitted ab initio computed interaction energies. The number required is reduced by roughly factor two comparison...
Predictions of crystal structures from first-principles electronic structure calculations and molecular simulations have been performed for an energetic molecule, 4-amino-2,3,6-trinitrophenol. This physics-based approach consists a series steps. First, tailor-made two-body potential energy surface (PES) was constructed with recently developed software, autoPES, using symmetry-adapted perturbation theory based on density-functional description monomers [SAPT(DFT)]. The fitting procedure...