- Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene. [Journal Article]
- JCJ Chem Phys 2018 Aug 14; 149(6):064108
- We use a direct product basis, basis vectors computed by evaluating matrix-vector products, and rank reduction to calculate vibrational energy levels of uracil and naphthalene, with 12 and 18 atoms, ...
- Publisher Full Text

- Diffusion processes in a poly-crystalline zeolitic material: A molecular dynamics study. [Journal Article]
- JCJ Chem Phys 2018 Aug 14; 149(6):064702
- Extensive molecular dynamics simulations of xenon in two classes of zeolite crystal systems, one consisting of purely intra-crystalline space and the other with both intra- and inter-crystalline spac...
- Publisher Full Text

- Selected configuration interaction dressed by perturbation. [Journal Article]
- JCJ Chem Phys 2018 Aug 14; 149(6):064103
- Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the determinants of the FCI ...
- Publisher Full Text

- Microscopic density functional theory for monolayers of diblock copolymers. [Journal Article]
- JCJ Chem Phys 2018 Aug 14; 149(6):064902
- We propose density functional theory for diblock copolymers in two dimensions. Our theoretical framework is based on Wertheim's first order thermodynamic perturbation theory. Using the proposed appro...
- Publisher Full Text

- Steady-state reaction rate of diffusion-controlled reactions in sheets. [Journal Article]
- JCJ Chem Phys 2018 Aug 14; 149(6):064117
- In many biological situations, a species arriving from a remote source diffuses in a domain confined between two parallel surfaces until it finds a binding partner. Since such a geometric shape falls...
- Publisher Full Text

- Stochastic sampling of the isothermal-isobaric ensemble: Phase diagram of crystalline solids from molecular dynamics simulation. [Journal Article]
- JCJ Chem Phys 2018 Aug 14; 149(6):064114
- A methodology to sample the isothermal-isobaric ensemble using Langevin dynamics is proposed, which combines novel features of geometric integrators for the equations of motion. By employing the Trot...
- Publisher Full Text

- Application of optimal control simulation to selective photodissociation of IBr by non-resonant dynamic Stark effects. [Journal Article]
- JCJ Chem Phys 2018 Aug 14; 149(6):064302
- We apply nonlinear optimal control simulation to design a non-resonant control pulse that maximizes the probability of specified photodissociation of IBr by utilizing the non-resonant dynamic Stark e...
- Publisher Full Text

- Coupled-cluster based basis sets for valence correlation calculations. New primitives, frozen atomic natural orbitals, and basis sets from double to hextuple zeta for atoms H, He, and B-Ne. [Journal Article]
- JCJ Chem Phys 2018 Aug 14; 149(6):064105
- A series of new basis sets generated from coupled-cluster theory are presented. Sets of primitive Gaussians for angular momentum shells containing occupied orbitals are optimized and extended until t...
- Publisher Full Text

- Spin-selective electron transfer reactions of radical pairs: Beyond the Haberkorn master equation. [Journal Article]
- JCJ Chem Phys 2018 Aug 14; 149(6):064107
- Radical pair recombination reactions are normally described using a quantum mechanical master equation for the electronic and nuclear spin density operator. The electron spin state selective (singlet...
- Publisher Full Text

- Three-dimensional phase field modeling of inhomogeneous gas-liquid systems using the PeTS equation of state. [Journal Article]
- JCJ Chem Phys 2018 Aug 14; 149(6):064701
- Recently, an equation of state (EoS) for the Lennard-Jones truncated and shifted (LJTS) fluid has become available. As it describes metastable and unstable states well, it is suited for predicting de...
- Publisher Full Text