• Publications
  • Influence
Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models
This paper provides an overview of a program synthesis system for a class of quantum chemistry computations, expressible as a set of tensor contractions and arise in electronic structure modeling. Expand
Automatic code generation for many-body electronic structure methods: the tensor contraction engine
An overview of the Tensor Contraction Engine (TCE), a unique effort to address issues of both productivity and performance through automatic code generation that acts like an optimizing compiler. Expand
Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives.
A minimal-effort strategy is outlined that leads to an amplitude-replicated, communication-minimized implementation by parallelizing the time-determining steps for CCSd and CCSD(T) energies, gradients, and second derivatives, and it proves to be an efficient way of reducing the overall computational time for large-scale coupled-cluster calculations. Expand
Hydrogen peroxide electrochemistry on platinum: towards understanding the oxygen reduction reaction mechanism.
The potential at which the hydrogen peroxide reduction and oxidation reactions are equally likely to occur reflects the intrinsic affinity of the platinum surface for oxygenated species, hereby defined as the "ORR-corrected mixed potential" (c-MP). Expand
Nanocomposites with structure domains of 0.5 to 3 nm by polymerization of silicon spiro compounds.
Detection technique for micrometeoroids using impact ionization
Abstract Micrometeoroid simulation experiments were carried out with an electrostatic hypervelocity accelerator and a mass-velocity filter. The emission of positive and negative charges at impact ofExpand
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework.
A scheme for decomposing the DLPNO-CCSD(T) interaction energy between two molecules into physical meaningful contributions, providing a quantification of the most important components of the chemical interaction. Expand
Nitro-substituted stilbeneboronate pinacol esters and their fluoro-adducts. Fluoride ion induced polarity enhancement of arylboronate esters.
A series of stilbeneboronate pinacol cyclic esters, containing none to three nitro groups, have been synthesized by various olefination reactions and characterized by X-ray single-crystal structureExpand
Microporous Carbon and Mesoporous Silica by Use of Twin Polymerization: An Integrated Experimental and Theoretical Approach to Precursor Reactivity
Spirocyclic silicon alkoxides were synthesized by reaction of Si(OMe)4 with derivatives of salicylic alcohol and studied by in situ differential scanning calorimetry with regard to twinExpand
Theoretical study of twin polymerization – From chemical reactivity to structure formation
The special feature of thesynthesis termed as twinpolymerization(TP) is that out of asingle type of monomer the nanocomposite is obtained ina single step procedure via a mechanism in whichExpand