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Z-matrix (chemistry)

Known as: Internal coordinate, Internal coordinates, Z-matrix 
In chemistry, the Z-matrix is a way to represent a system built of atoms. A Z-matrix is also known as an internal coordinate representation. It… 
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Related topics

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Broader (1)

Computational chemistry
MoldenMolecular modellingPerl

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2012
2012
Positive and completely positive cones and Z-transformations
A well-known result of Lyapunov on continuous linear systems asserts that a real square matrix A is positive stable if and only… 
2011
2011
Differential Evolution for Protein Structure Prediction Using the HP Model
We used Differential Evolution (DE) for the problem of protein structure prediction. We employed the HP model to represent the… 
2011
2011
Bridging the gap between single-template and fragment based protein structure modeling using Spanner
Background: As the coverage of experimentally determined protein structures increases, fragment-based structural modeling… 
2002
2002
Hyperspherical harmonics for polyatomic systems: Basis set for kinematic rotations
In a symmetrical hyperspherical framework, the internal coordinates for the treatment of N-body systems are conveniently broken… 
2001
2001
A redundant internal coordinate algorithm for optimization of periodic systems
The algorithm for optimizing molecular geometries in redundant internal coordinates is extended to periodic systems. The lattice… 
2000
2000
Transition path for the B3rB1 phase transformation in semiconductors
A symmetry-based, nondisplacive mechanism for the first-order B3B1 phase transition exhibited by many binary semiconductors is… 
Highly Cited
1999
Highly Cited
1999
Methods for optimizing large molecules. II. Quadratic search
Geometry optimization has become an essential part of quantum-chemical computations, largely because of the availability of… 
1999
1999
Mechanism of the Gas-Phase HO + H2O → H2O + OH Reaction and Several Associated Isotope Exchange Reactions: A Canonical Variational Transition State Theory Plus Multidimensional Tunneling Calculation
Hydrogen abstraction from a molecule by OH is an important step in several reaction mechanisms of a key relevance in the… 
Highly Cited
1998
Highly Cited
1998
Methods for geometry optimization of large molecules. I. An O(N2) algorithm for solving systems of linear equations for the transformation of coordinates and forces
The most recent methods in quantum chemical geometry optimization use the computed energy and its first derivatives with an… 
Highly Cited
1990
Highly Cited
1990
All the vibrational bound states of H+3
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