1.

MD integration & mol. vibrational theory. I. New symplectic integrators. II. Simulation of non-linear molecules. III. The IR spectrum of water.

We have published three consecutive articles in the Journal of Chemical Physics in which we presented and analyzed a new symplectic method for molecular dynamics integration - SISM. The SISM method differs from other splitting methods in that it analytically treats high-frequency vibrations. This allows for a much longer integration step with a greater computational accuracy compared to other methods of the same order. Another value of these of this work is its combining of two approaches, the molecular dynamics simulation and the classical theory of vibrations.

COBISS.SI-ID: 3208474

2.

Graph-Theoretical Matrices in Chemistry

Monography on matrix and graph theory usage in mathematical chemistry.

COBISS.SI-ID: 3684634

3.

Multiscale simulation of soft matter : from scale bridging to adaptive resolution

Review article on multiscale simulation of soft matter. An overview over simulation approaches for simulation of soft matter. The article was published in the prestigious journal of "Annual Review of Physical Chemistry".

COBISS.SI-ID: 3863834

4.

Lattice dynamics of a protein crystal

Izračun nevtronskega in rentgenskega sipanja iz vse atomskih simulacij dolgega dosega.

COBISS.SI-ID: 3794714

5.

New all-atom force field for molecular dynamics simulation of an AlPO_4-34molecular sieve.

Newly developed force field for molecular dynamics simulation of aluminophosphates.

COBISS.SI-ID: 3707418

6.

MD integration & mol. vibrational theory. I. New symplectic integrators. II. Simulation of non-linear molecules. III. The IR spectrum of water.

We have published three consecutive articles in the Journal of Chemical Physics in which we presented and analyzed a new symplectic method for molecular dynamics integration - SISM. The SISM method differs from other splitting methods in that it analytically treats high-frequency vibrations. This allows for a much longer integration step with a greater computational accuracy compared to other methods of the same order. Another value of these of this work is its combining of two approaches, the molecular dynamics simulation and the classical theory of vibrations.

COBISS.SI-ID: 3208474