Computational Chemistry
1001 – 1010 of 1095
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- 2002
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Mark
Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections
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- Contribution to journal › Article
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The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
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- Contribution to journal › Article
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A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions
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- Contribution to journal › Article
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A theoretical study of the 2(1)A(g)
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- Contribution to journal › Article
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Theoretical study of the unusual potential energy curve of the A (1)Sigma(+) state of AgH
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- Contribution to journal › Article
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Modulation of colloidal forces with polyampholytes
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- Contribution to journal › Article
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Vibronic transitions from coupled-cluster response theory: Theory and application to HSiF and H2O
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- Contribution to journal › Article
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Polyampholyte-induced repulsion between charged surfaces: Monte Carlo simulation studies
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- Contribution to journal › Article
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Electric dipole polarizabilities of the halogen atoms in P-2(1/2) and P-2(3/2) states: Scalar relativistic and two-component configuration-interaction calculations
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- Contribution to journal › Article
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The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level
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- Contribution to journal › Article