29 research outputs found
Determination of the Optimal Energy Denominator Shift Parameter of KRb Electronic States in Quantum Chemical Computations Using Perturbation Theory
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Effect of magnesium cluster size on Grignard reagent formation mechanism. A quantum-chemical study
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General discussion [comments on the paper Multiple timescales in the intramolecular vibrational energy redistribution of highly excited methanol by Lubich, Boyarkin, Settle, Perry and Rizzo]
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Structure of NâČ-(adamantan-2-ylidene)benzohydrazide, a potential antibacterial agent, in solution: Molecular dynamics simulations, quantum chemical calculations and Ultravioletâvisible spectroscopy studies
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