Quantum-chemistry-based many-body polarizable and two-body nonpolarizable atomic force fields were developed for alkyl nitrate liquids and pentaerythritol tetranitrate (PETN) crystal. Bonding, bending, and torsional parameters, partial charges, and atomic polarizabilities for the polarizable force field were determined from gas-phase quantum chemistry calculations for alkyl nitrate oligomers an...

Small doped 3He clusters: A systematic quantum chemistry approach to fermionic nuclear wave functions and energies Pavel Jungwirth J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic and Center for Complex Molecular Systems and Biomolecules, Dolejškova 3, 18223 Prague 8, Czech Republic and Department of Chemistry, University of Southern California, Los Angele...

Alireza Shabani* and Daniel A. Lidar Physics Department and Center for Quantum Information and Quantum Control, University of Toronto, 60 St. George Street, Toronto, Ontario, Canada M5S 1A7 Chemical Physics Theory Group, Chemistry Department, and Center for Quantum Information and Quantum Control, University of Toronto, 80 St. George Street, Toronto, Ontario, Canada M5S 3H6 Received 8 May 2005;...

This perspective highlights recent developments in the field of statistical mechanics for molecular liquids, i.e. the integral equation (IE) theory, especially focusing on hybrid approaches incorporating quantum chemistry and IE theory. The electronic structure of solvated molecules is characterized, followed by recent developments and applications. The latter includes for some specific systems...

Mewlude Imam, Konstantin Gaul, Andreas Stegmueller, Carina Höglund, Jens Jensen, Lars Hultman, Jens Birch, Ralf Tonner and Henrik Pedersen, Gas phase chemical vapor deposition chemistry of triethylboron probed by boron-carbon thin film deposition and quantum chemical calculations, 2015, Journal of Materials Chemistry C, (3), 41, 10898-10906. http://dx.doi.org/10.1039/c5tc02293b Copyright: Royal...

The year 1970 has been suggested as a starting date for the "third age of quantum chemistry," in which theory takes on not only qualitative but also quantitative value. In fact, each of the years 1960, 1970, 1972, and 1977 is of historical value in the unraveling of the structure and energetics of the CH(2) molecule, methylene. What took place for methylene, namely the establishment of credibil...

We propose an efficient protocol for digital quantum simulation of quantum chemistry problems and enhanced digital-analog quantum simulation of transport phenomena in biomolecules with superconducting circuits. Along these lines, we optimally digitize fermionic models of molecular structure with single-qubit and two-qubit gates, by means of Trotter-Suzuki decomposition and Jordan-Wigner transfo...