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;...

The development and use of quantum computers for chemical applications has potentially revolutionary impact opportunities to change the way computing is done in future generations. The workshop brought together leading scientists from the fields of quantum information, quantum computing and quantum chemistry to exchange ideas and discuss ways to develop quantum algorithms and experimental reali...

Human beings use different methods to understand the world, religiously or scientifically, empirically or theoretically, synthetically or analytically. Quantum chemistry is one of the these methods. Starting from first principles of quantum mechanics, applying different mathematical and physical approximations, the behaviors of molecules are described. Before the discussion of the complex theor...

We introduce KiNetX, a fully automated meta-algorithm for the kinetic simulation and analysis of general (complex and noisy) chemical reaction networks with rigorous uncertainty control. It is designed to cope with method inherent errors in quantum chemical calculations on elementary reaction steps. We developed and implemented KiNetX to possess three features. First, KiNetX identifies and elim...

BACKGROUND We have previously reported on the relative cytotoxicity of a total of 38 1,2,3,4-tetrahydroisoquinoline derivatives against human oral squamous cell carcinoma cell lines and human normal oral cells, and the correlation between the cytotoxicity and 17 chemical descriptors. However, the correlation between the tumor-specificity of these compounds and the chemical descriptors has never...

Quantum chemical workflows can be built up within the science gateway MoSGrid (Molecular Simulation Grid). Complex workflows required by the endusers are dissected into smaller workflows which can be combined freely to larger meta-workflows. General quantum chemical workflows are described here as well as the real use case of a spectroscopic analysis resulting in an enduser desired meta-workflo...

In the past few decades, computational resources have become more powerful every year and in addition methodology development has led to much more efficient techniques through parallelization of the calculations and the advent of density functional theory. These reasons make it possible for computational quantum chemists to work on relatively large chemical systems with a total number of atoms ...

We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum chemical wave function based theories in order to verify the reliability of the predicted adsorption energies and the employed approximations. Further...

We present here a direct quantum dynamics method using variational multi-configuration Gaussian wavepackets. Based on the efficient multi-configuration time-dependent Hartree wavepacket propagation algorithm, it uses on-the-fly quantum chemical calculation of the potential energy and its derivatives rather than fitted surfaces. Intermediate results are stored in a database so that expensive qua...