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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… Expand
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Highly Cited
2014
Highly Cited
2014
We report a model describing the molecular orientation disorder in CH3NH3PbI3, solving a classical Hamiltonian parametrised with… Expand
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Highly Cited
2006
Highly Cited
2006
Geometry optimization of large QM/MM systems is usually carried out by alternating a second-order optimization of the QM region… Expand
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Highly Cited
2004
Highly Cited
2004
Reduced computer modeling of proteins now has a history of about 30 years. In spite of the enormous increase in computing… Expand
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Highly Cited
2000
Highly Cited
2000
An algorithm for linear scaling geometry optimisation and transition state search using hybrid delocalised internal coordinates… Expand
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Highly Cited
1998
Highly Cited
1998
A procedure that automatically identifies internal rotation modes and rotating groups during the normal mode vibrational analysis… Expand
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Highly Cited
1997
Highly Cited
1997
A quasi-Newton method is used to simultaneously relax the internal coordinates and lattice parameters of crystals under pressure… Expand
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Highly Cited
1996
Highly Cited
1996
In a recent paper, Gregurick, Alexander, and Hartke [S. K. Gregurick, M. H. Alexander, and B. Hartke, J. Chem. Phys. 104, 2684… Expand
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Highly Cited
1990
Highly Cited
1990
Our previous algorithm for following reaction paths downhill (J. Chem. Phys. 1989, 90, 2154), has been extended to use mass… Expand
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Highly Cited
1990
Highly Cited
1990
Abstract Vibrational calculations are presented for three H + 3 potential energy surfaces using a discrete variable… Expand
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Highly Cited
1979
Highly Cited
1979
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives is described. A… Expand
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