Encyclopedia of computational chemistry
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- Type
- book
- Published
- 1998-09-25
- Cited by
- 2,307
- References
- 0
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- https://openalex.org/W2768565525
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Keywords
Encyclopedia, Chemistry, Computer science, Library science
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Cited by
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- Full-dimensional quantum calculations of vibrational spectra of six-atom molecules. I. Theory and numerical results.
- Designing generalized statistical ensembles for numerical simulations of biopolymers.
- Computer simulations of protein functions: searching for the molecular origin of the replication fidelity of DNA polymerases.
- Molecular modeling of organic and biomolecular systems using BOSS and MCPRO
- Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches.
- Probing the nature of hydrogen bonds in DNA base pairs
- Optimal grids for generalized finite basis and discrete variable representations: definition and method of calculation.
- The implementation of a fast and accurate QM/MM potential method in Amber
- Multireference Brillouin-Wigner coupled cluster method with singles, doubles, and triples: efficient implementation and comparison with approximate approaches.
- A restricted quantum reaction path Hamiltonian: theory, discrete variable representation propagation algorithm, and applications.
- Hydrogen bond network topology in liquid water and methanol: a graph theory approach.
- Estimation of the size of drug-like chemical space based on GDB-17 data
- Establishing the link between fibril formation and Raman optical activity spectra of insulin.
- Highly correlating distance/connectivity-based topological indices 5. Accurate prediction of liquid density of organic molecules using PCR and PC-ANN.
- Excitations of few-boson systems in one-dimensional harmonic and double wells
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