Calculation of atomic integration data.
- Published in:
- Journal of Computational Chemistry, 2000, v. 21, n. 12, p. 1040, doi. 10.1002/1096-987X(200009)21:12<1040::AID-JCC2>3.0.CO;2-8
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Works matching IS 01928651 AND DT 2000 AND VI 21 AND IP 12
Results: 7
1
2
Using fractal to solve the multiple minima problem in molecular mechanics calculation.
- Published in:
- Journal of Computational Chemistry, 2000, v. 21, n. 12, p. 1101, doi. 10.1002/1096-987X(200009)21:12<1101::AID-JCC6>3.0.CO;2-V
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3
Parallel ab initio and molecular mechanics investigation of polycoordinated Zn(II) complexes with model hard and soft ligands: Variations of binding energy and of its components with number and charges of ligands.
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- Journal of Computational Chemistry, 2000, v. 21, n. 12, p. 1011, doi. 10.1002/1096-987X(200009)21:12<1011::AID-JCC1>3.0.CO;2-B
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4
The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials.
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- Journal of Computational Chemistry, 2000, v. 21, n. 12, p. 1088, doi. 10.1002/1096-987X(200009)21:12<1088::AID-JCC5>3.0.CO;2-8
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5
Precise and efficient Ewald summation for periodic fast multipole method.
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- Journal of Computational Chemistry, 2000, v. 21, n. 12, p. 1075, doi. 10.1002/1096-987X(200009)21:12<1075::AID-JCC4>3.0.CO;2-L
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6
DFT approach to calculate electronic transfer through a segment of DNA double helix.
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- Journal of Computational Chemistry, 2000, v. 21, n. 12, p. 1109, doi. 10.1002/1096-987X(200009)21:12<1109::AID-JCC7>3.0.CO;2-4
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7
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
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- Journal of Computational Chemistry, 2000, v. 21, n. 12, p. 1049, doi. 10.1002/1096-987X(200009)21:12<1049::AID-JCC3>3.0.CO;2-F
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- Article