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Journal of Chemical Information and Modeling
|
November 3, 2016
Are the Sublimation Thermodynamics of Organic Molecules Predictable?
James L McDonagh, David S Palmer, Tanja van Mourik, et al.
Journal of Computational Chemistry
|
December 28, 2019
Next-generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices
Alireza Azizi, Roya Momen, Herbert Früchtl, et al.
Molecules (Basel, Switzerland)
|
August 11, 2019
Halogen and Hydrogen Bonding in Halogenabenzene/NH<sub>3</sub> Complexes Compared Using Next-Generation QTAIM
Shuman Li, Tianlv Xu, Tanja van Mourik, et al.
Scientific Reports
|
August 13, 2020
Simulation of electrochemical properties of naturally occurring quinones
Sebastian Birkedal Kristensen, Tanja van Mourik, Tobias Bruun Pedersen, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 31, 2012
Complete conformational space of the potential HIV-1 reverse transcriptase inhibitors d4U and d4C. A quantum chemical study
Alla G Ponomareva, Yevgen P Yurenko, Roman O Zhurakivsky, et al.
Journal of Biomolecular Structure & Dynamics
|
August 17, 2013
Structural and energetic properties of the potential HIV-1 reverse transcriptase inhibitors d4A and d4G: a comprehensive theoretical investigation
Alla G Ponomareva, Yevgen P Yurenko, Roman O Zhurakivsky, et al.
The Journal of Physical Chemistry. A
|
February 17, 2009
On the mechanism of the mutagenic action of 5-bromouracil: a DFT study of uracil and 5-bromouracil in a water cluster
Victor I Danilov, Tanja van Mourik, Noriyuki Kurita, et al.
Journal of Chemical Information and Modeling
|
February 26, 2014
Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules
James L McDonagh, Neetika Nath, Luna De Ferrari, et al.
Journal of Chemical Theory and Computation
|
November 26, 2015
First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
David S Palmer, James L McDonagh, John B O Mitchell, et al.
Journal of Computational Chemistry
|
April 14, 2019
The destabilization of hydrogen bonds in an external E-field for improved switch performance
Tianlv Xu, Roya Momen, Alireza Azizi, et al.
Page
of 6
Search research articles
Search
Showing results (31-40 of 54) with videos related to
Sort By:
Page
of 6
Journal of Chemical Information and Modeling
|
November 3, 2016
Are the Sublimation Thermodynamics of Organic Molecules Predictable?
James L McDonagh, David S Palmer, Tanja van Mourik, et al.
Journal of Computational Chemistry
|
December 28, 2019
Next-generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices
Alireza Azizi, Roya Momen, Herbert Früchtl, et al.
Molecules (Basel, Switzerland)
|
August 11, 2019
Halogen and Hydrogen Bonding in Halogenabenzene/NH<sub>3</sub> Complexes Compared Using Next-Generation QTAIM
Shuman Li, Tianlv Xu, Tanja van Mourik, et al.
Scientific Reports
|
August 13, 2020
Simulation of electrochemical properties of naturally occurring quinones
Sebastian Birkedal Kristensen, Tanja van Mourik, Tobias Bruun Pedersen, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 31, 2012
Complete conformational space of the potential HIV-1 reverse transcriptase inhibitors d4U and d4C. A quantum chemical study
Alla G Ponomareva, Yevgen P Yurenko, Roman O Zhurakivsky, et al.
Journal of Biomolecular Structure & Dynamics
|
August 17, 2013
Structural and energetic properties of the potential HIV-1 reverse transcriptase inhibitors d4A and d4G: a comprehensive theoretical investigation
Alla G Ponomareva, Yevgen P Yurenko, Roman O Zhurakivsky, et al.
The Journal of Physical Chemistry. A
|
February 17, 2009
On the mechanism of the mutagenic action of 5-bromouracil: a DFT study of uracil and 5-bromouracil in a water cluster
Victor I Danilov, Tanja van Mourik, Noriyuki Kurita, et al.
Journal of Chemical Information and Modeling
|
February 26, 2014
Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules
James L McDonagh, Neetika Nath, Luna De Ferrari, et al.
Journal of Chemical Theory and Computation
|
November 26, 2015
First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
David S Palmer, James L McDonagh, John B O Mitchell, et al.
Journal of Computational Chemistry
|
April 14, 2019
The destabilization of hydrogen bonds in an external E-field for improved switch performance
Tianlv Xu, Roya Momen, Alireza Azizi, et al.
Page
of 6