Scigress

SCIGRESS is molecular modelling, computational chemistry, drug design and materials science software suite, a successor to CAChe (Computer Aided Chemistry) software.

About SCIGRESS

SCIGRESS is a molecular modeling suite dedicated for both experimental and computational chemists and biochemists. SCIGRESS enables the researchers to study and design wide range of molecular systems:

organic,

inorganic,

polymers,

proteins

metals, oxides and ceramics.

Functionality

Intuitive, easy to learn, property driven user interface including molecule editor and batch processing.

Theory levels: DFT, semi-empirical, molecular mechanics and dynamics.

Determination of low energy conformations and thermodynamic properties.

Calculation and 3D-visualization of electronic properties: partial charges, orbitals, electron densities, and electrostatic surfaces and more.

Analysis of reactions: transition states and intrinsic reaction coordinates.

Spectroscopic properties analysis: IR, UV-VIS, NMR.

Study of phase transitions, expansion, crystal defects, compressibility, tensile strength, adsorption, absorption, thermal conductivity.

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Chorus:
Bheir mi oh a ro van oh;
Bheir mi oh a ro van e;
Bheir mi oh a ro ho.
Sad and I without thee.
When I'm lonely dear white heart,
Black the night or wild the sea,
By love's light my foot finds
The old path way to thee.
(Chorus)
Thou art music of my heart,
Harp of joy oh cush mo cree;
Moon of guidance by night,
Strength and light thou art to me.

Scigress

About SCIGRESS

Functionality

Podcasts:

An Eriskay Love lilt

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