While most work on the quantum simulation of chemistry has focused computing energy surfaces, a similarly important application requiring subtly different algorithms is computation derivatives. Almost all molecular properties can be expressed an derivative, including forces, which are essential for applications such as dynamics simulations. Here, we introduce new derivatives with significantly ...

Artificial magnetic molecules can contribute to progressing toward large scale quantum computation by (a) integrating multiple resources and (b) reducing the computational costs of some applications. Chemical design, guided theoretical proposals, allows embedding nontrivial functionalities in each molecular unit, which then acts as a microscopic processor able encode error protected logical qub...

We use quantum mechanics to characterize the structure and current-voltage (I-V) performance of the Stoddart-Heath rotaxane-based programmable electronic switch. We find that the current when the ring is on the DNP is 37~58 times the current when the ring is on the TTF, in agreement with experiment (ratio of 10 to 100). The basis is now established for iterative experimental-theoretical efforts...

An algorithm for fast computation of Richards's smooth molecular surface is described. Our algorithm is easily parallelizable and scales linearly with the number of atoms in

The Omega intracule is a three-dimensional function that describes the relative positions, momenta, and directions of motion of pairs of electrons in a system. In this paper, we describe the computation of the Omega intracule for a molecular system whose electronic wave function is expanded in a Gaussian basis set. This is followed by implementation details and numerical tests. Finally, we use ...

The tools of molecular biology were used to solve an instance of the directed Hamiltonian path problem. A small graph was encoded in molecules of DNA, and the "operations" of the computation were performed with standard protocols and enzymes. This experiment demonstrates the feasibility of carrying out computations at the molecular level.

The computation of molecular Wigner intracules from Hartree–Fock wave functions using Gaussian basis functions is described. The Wigner intracule is a new type of intracule that contains information about both the relative position and momentum of the electrons. Two methods for evaluating the required integrals are presented. The first approach uses quadrature while the second requires summatio...

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A novel approach to designing a DNA library for molecular computation is presented. The method is employed for encoding binary information in DNA molecules. It aims to achieve a practical discrimination between perfectly matched DNA oligomers and those with mismatches in a large pool of different molecules. The approach takes into account the ability of DNA strands to hybridize in complex struc...

We have expanded the field of "DNA computers" to RNA and present a general approach for the solution of satisfiability problems. As an example, we consider a variant of the "Knight problem," which asks generally what configurations of knights can one place on an n x n chess board such that no knight is attacking any other knight on the board. Using specific ribonuclease digestion to manipulate ...