(Q57588693)

Proton transfer 200 years after von Grotthuss: insights from ab initio simulations

21 January 2018

1 reference

Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models

21 January 2018

1 reference

Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water

21 January 2018

1 reference

Reactive force fields for proton transfer dynamics

21 January 2018

1 reference

A new reactive potential for the molecular dynamics simulation of liquid water

21 January 2018

1 reference

Proton defect solvation and dynamics in aqueous acid and base

21 January 2018

1 reference

Lifetimes of excess protons in water using a dissociative water potential

21 January 2018

1 reference

Lewis-inspired representation of dissociable water in clusters and Grotthuss chains

21 January 2018

1 reference

Molecular dynamics simulation of proton transport with quantum mechanically derived proton hopping rates (Q-HOP MD)

21 January 2018

1 reference

The nature of the hydrated excess proton in water

21 January 2018

1 reference

Special pair dance and partner selection: elementary steps in proton transport in liquid water

21 January 2018

1 reference

Infrared Spectrum of the Hydrated Proton in Water.

21 January 2018

1 reference

Role of charge transfer in the structure and dynamics of the hydrated proton

21 January 2018

1 reference

HCl hydrates as model systems for protonated water.

21 January 2018

1 reference

Ions in water: the microscopic structure of a concentrated HCl solution.

21 January 2018

1 reference

The structure of the hydrogen ion (H(aq)+) in water

21 January 2018

1 reference

Ab initio molecular dynamics and quasichemical study of H+(aq)

21 January 2018

1 reference

GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

21 January 2018

1 reference

Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics

21 January 2018

1 reference

Molecular dynamics simulations at constant pressure and/or temperature

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

The missing term in effective pair potentials

21 January 2018

1 reference

A polarizable model of water for molecular dynamics simulations of biomolecules

21 January 2018

1 reference

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

1 reference

Canonical sampling through velocity rescaling

21 January 2018

1 reference

Molecular dynamics with coupling to an external bath

21 January 2018

1 reference

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

1 reference

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18

21 January 2018

1 reference

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

21 January 2018

1 reference

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

1 reference

Unified Approach for Molecular Dynamics and Density-Functional Theory

21 January 2018

1 reference

Ground states of molecules. 38. The MNDO method. Approximations and parameters

21 January 2018

1 reference

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

21 January 2018

1 reference

Optimization of parameters for semiempirical methods I. Method

21 January 2018

1 reference

Beyond the MNDO model: Methodical considerations and numerical results

21 January 2018

1 reference

Orthogonalization corrections for semiempirical methods

21 January 2018

1 reference

The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations

21 January 2018

1 reference

21 January 2018

Identifiers

0 references

1 reference

DBLP Dataset 2021-01-02