Interactions between the complexes in water at 300 K and 310.15 K after a molecular dynamic simulation.</div
Abstract of the Thesis Ab initio molecular orbital theory has been successful in predicting the stab...
By means of molecular dynamics simulations of 15 pairs of molecules selected to model the interactio...
SCF-MI (Self Consistent Field for Molecular Interactions) and non orthogonal CI were used to determi...
Interactions between quercetin in water at 300 K and 310.15 K after a molecular dynamic simulation.<...
Interactions between the complexes in octanol at 300 K and 310.15 K after a molecular dynamic simula...
Molecular dynamics simulations of Cm(III) in water were performed at two different temperatures, nam...
From three 2.4-ns molecular dynamics simulations of the r(CpG) duplex conducted at 5, 25 and 37 8C, ...
The interactions between water molecules (non-coordinating and coordinating) and aromatic rings were...
Molecular dynamics calculations with a simple of 343 molecules are reported for the TIP4P model of w...
Recently, a controversy has come to light in literature regarding the structure of water in nonambie...
The thermodynamic properties of the molecular complexes between water and a series of diatomic molec...
A new interatomic potential for dissociative water was developed for use in molecular dynamics simul...
This thesis describes the application of computer simulations and fundamental theoretical strategies...
The development of simple and efficient model that correctly represent the important features of wat...
Centre Européen de Calcul Atomique et Moléculaire (CECAM), Lausanne, Switzerland, October 21- 23, 20...
Abstract of the Thesis Ab initio molecular orbital theory has been successful in predicting the stab...
By means of molecular dynamics simulations of 15 pairs of molecules selected to model the interactio...
SCF-MI (Self Consistent Field for Molecular Interactions) and non orthogonal CI were used to determi...
Interactions between quercetin in water at 300 K and 310.15 K after a molecular dynamic simulation.<...
Interactions between the complexes in octanol at 300 K and 310.15 K after a molecular dynamic simula...
Molecular dynamics simulations of Cm(III) in water were performed at two different temperatures, nam...
From three 2.4-ns molecular dynamics simulations of the r(CpG) duplex conducted at 5, 25 and 37 8C, ...
The interactions between water molecules (non-coordinating and coordinating) and aromatic rings were...
Molecular dynamics calculations with a simple of 343 molecules are reported for the TIP4P model of w...
Recently, a controversy has come to light in literature regarding the structure of water in nonambie...
The thermodynamic properties of the molecular complexes between water and a series of diatomic molec...
A new interatomic potential for dissociative water was developed for use in molecular dynamics simul...
This thesis describes the application of computer simulations and fundamental theoretical strategies...
The development of simple and efficient model that correctly represent the important features of wat...
Centre Européen de Calcul Atomique et Moléculaire (CECAM), Lausanne, Switzerland, October 21- 23, 20...
Abstract of the Thesis Ab initio molecular orbital theory has been successful in predicting the stab...
By means of molecular dynamics simulations of 15 pairs of molecules selected to model the interactio...
SCF-MI (Self Consistent Field for Molecular Interactions) and non orthogonal CI were used to determi...
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