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Magnitude of CH/O interactions between carbohydrate and water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1192-0
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- Article
Efficient free energy calculation of water across lipid membranes.
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- Journal of Computational Chemistry, 2008, v. 29, n. 12, p. 1912, doi. 10.1002/jcc.20956
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- Article
Analysis of the intermolecular interactions between CH<sub>3</sub>OCH<sub>3</sub>, CF<sub>3</sub>OCH<sub>3</sub>, CF<sub>3</sub>OCF<sub>3</sub>, and CH<sub>2</sub>F<sub>2</sub>, CHF<sub>3</sub>.
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- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 447
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- Article
Rigid-body dynamics in the isothermal-isobaric ensemble: A test on the accuracy and computational efficiency.
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- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 920
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Analysis of the intermolecular interaction between CH<sub>3</sub>OCH<sub>3</sub>, CF<sub>3</sub>OCH<sub>3</sub>, CF<sub>3</sub>OCF<sub>3</sub>, and CH<sub>4</sub>: High level ab initio calculations.
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- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1472, doi. 10.1002/jcc.10118
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Computationally efficient canonical molecular dynamics simulations by using a multiple time-step integrator algorithm combined with the particle mesh Ewald method and with the fast multipole method.
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- Journal of Computational Chemistry, 2000, v. 21, n. 3, p. 201, doi. 10.1002/(SICI)1096-987X(200002)21:3<201::AID-JCC4>3.0.CO;2-#
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On-the-fly reconstruction of free-energy profiles using logarithmic mean-force dynamics.
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- Journal of Computational Chemistry, 2013, v. 34, n. 16, p. 1375, doi. 10.1002/jcc.23267
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- Article