Search

Showing total 14 results

Search Constraints

Start Over You searched for: Publication Year Range Last 50 years Remove constraint Publication Year Range: Last 50 years Journal journal of chemical physics Remove constraint Journal: journal of chemical physics Publisher escholarship, university of california Remove constraint Publisher: escholarship, university of california
14 results

Search Results

1. A computationally efficient exact pseudopotential method. II. Application to the molecular pseudopotential of an excess electron interacting with tetrahydrofuran (THF)

2. A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory

3. Avoiding negative populations in explicit Poisson tau-leaping

4. Solvent effects on the ultrafast dynamics and spectroscopy of the charge-transfer-to-solvent reaction of sodide

5. NWChem: Past, present, and future

6. Advances in milestoning. II. Calculating time-correlation functions from milestoning using stochastic path integrals.

7. Mean-field dynamics with stochastic decoherence (MF-SD): A new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence

8. The role of solvent structure in the absorption spectrum of solvated electrons: Mixed quantum/classical simulations in tetrahydrofuran

9. The slow-scale stochastic simulation algorithm

10. The numerical stability of leaping methods for stochastic simulation of chemically reacting systems

11. Transcription-driven twin supercoiling of a DNA loop: A Brownian dynamics study

12. Efficient formulation of the stochastic simulation algorithm for chemically reacting systems

13. The role of electronic symmetry in charge-transfer-to-solvent reactions: Quantum nonadiabatic computer simulation of photoexcited sodium anions

14. Ab initio quantum chemistry using the density matrix renormalization group