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Dominic J. Wales - One of the best experts on this subject based on the ideXlab platform.
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research papera stress tensor eigenvector projection space for the h2o 5 Potential Energy surface
Chemical Physics Letters, 2017Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Alireza Azizi, Steven R Kirk, Dominic J. WalesAbstract:A stress tensor eigenvector projection space is created to describe reaction pathways on the (H2O)5 MP2 Potential Energy surface. Evidence for the stabilizing role of the O---O bonding interactions is found from the length of the recently introduced stress tensor trajectory in the stress tensor eigenvector projection space. The stress tensor trajectories demonstrate coupling behavior of the adjoining covalent (σ) O-H and hydrogen bonds due to sharing of covalent character. Additionally, the stress tensor trajectories can show dynamic coupling effects of pairs of σ bonds and of pairs of hydrogen bonds.
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a stress tensor eigenvector projection space for the h 2 o 5 Potential Energy surface
Chemical Physics Letters, 2017Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Alireza Azizi, Steven R Kirk, Dominic J. WalesAbstract:Abstract A stress tensor eigenvector projection space is created to describe reaction pathways on the (H 2 O) 5 MP2 Potential Energy surface. Evidence for the stabilizing role of the O---O bonding interactions is found from the length of the recently introduced stress tensor trajectory in the stress tensor eigenvector projection space. The stress tensor trajectories demonstrate coupling behavior of the adjoining covalent (σ) O-H and hydrogen bonds due to sharing of covalent character. Additionally, the stress tensor trajectories can show dynamic coupling effects of pairs of σ bonds and of pairs of hydrogen bonds.
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qtaim and stress tensor interpretation of the h2o 5 Potential Energy surface
Journal of Computational Chemistry, 2016Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Steven R Kirk, Yuning Xu, Dominic J. WalesAbstract:: Using the quantum theory of atoms in molecules a near complete combined directed spanning quantum topology phase diagram (QTPD) was constructed from the nine (H2 O)5 reaction-pathways and five unique Poincare-Hopf solutions that were found after an extensive search of the MP2 Potential Energy surface. Two new Energy minima that were predicted from earlier work are found and include the first (H2 O)5 conformer with a 3-DQT quantum topology. The stress tensor Poincare-Hopf relation indicated a preference for 2-DQT (H2 O)5 topologies as well as the presence of coupling between shared-shell OH BCPs to the hydrogen-bond BCPs that share an H NCP. The complexity of the near complete combined QTPD was explained in terms of the O…O bonding interactions that were found in six of the nine (H2 O)5 reaction-pathways and for all points of the combined QTPD. The stabilizing role of the O…O bonding interactions from the values of the total local Energy density was explored. © 2016 Wiley Periodicals, Inc.
Tianlv Xu - One of the best experts on this subject based on the ideXlab platform.
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research papera stress tensor eigenvector projection space for the h2o 5 Potential Energy surface
Chemical Physics Letters, 2017Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Alireza Azizi, Steven R Kirk, Dominic J. WalesAbstract:A stress tensor eigenvector projection space is created to describe reaction pathways on the (H2O)5 MP2 Potential Energy surface. Evidence for the stabilizing role of the O---O bonding interactions is found from the length of the recently introduced stress tensor trajectory in the stress tensor eigenvector projection space. The stress tensor trajectories demonstrate coupling behavior of the adjoining covalent (σ) O-H and hydrogen bonds due to sharing of covalent character. Additionally, the stress tensor trajectories can show dynamic coupling effects of pairs of σ bonds and of pairs of hydrogen bonds.
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a stress tensor eigenvector projection space for the h 2 o 5 Potential Energy surface
Chemical Physics Letters, 2017Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Alireza Azizi, Steven R Kirk, Dominic J. WalesAbstract:Abstract A stress tensor eigenvector projection space is created to describe reaction pathways on the (H 2 O) 5 MP2 Potential Energy surface. Evidence for the stabilizing role of the O---O bonding interactions is found from the length of the recently introduced stress tensor trajectory in the stress tensor eigenvector projection space. The stress tensor trajectories demonstrate coupling behavior of the adjoining covalent (σ) O-H and hydrogen bonds due to sharing of covalent character. Additionally, the stress tensor trajectories can show dynamic coupling effects of pairs of σ bonds and of pairs of hydrogen bonds.
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qtaim and stress tensor interpretation of the h2o 5 Potential Energy surface
Journal of Computational Chemistry, 2016Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Steven R Kirk, Yuning Xu, Dominic J. WalesAbstract:: Using the quantum theory of atoms in molecules a near complete combined directed spanning quantum topology phase diagram (QTPD) was constructed from the nine (H2 O)5 reaction-pathways and five unique Poincare-Hopf solutions that were found after an extensive search of the MP2 Potential Energy surface. Two new Energy minima that were predicted from earlier work are found and include the first (H2 O)5 conformer with a 3-DQT quantum topology. The stress tensor Poincare-Hopf relation indicated a preference for 2-DQT (H2 O)5 topologies as well as the presence of coupling between shared-shell OH BCPs to the hydrogen-bond BCPs that share an H NCP. The complexity of the near complete combined QTPD was explained in terms of the O…O bonding interactions that were found in six of the nine (H2 O)5 reaction-pathways and for all points of the combined QTPD. The stabilizing role of the O…O bonding interactions from the values of the total local Energy density was explored. © 2016 Wiley Periodicals, Inc.
Steven R Kirk - One of the best experts on this subject based on the ideXlab platform.
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research papera stress tensor eigenvector projection space for the h2o 5 Potential Energy surface
Chemical Physics Letters, 2017Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Alireza Azizi, Steven R Kirk, Dominic J. WalesAbstract:A stress tensor eigenvector projection space is created to describe reaction pathways on the (H2O)5 MP2 Potential Energy surface. Evidence for the stabilizing role of the O---O bonding interactions is found from the length of the recently introduced stress tensor trajectory in the stress tensor eigenvector projection space. The stress tensor trajectories demonstrate coupling behavior of the adjoining covalent (σ) O-H and hydrogen bonds due to sharing of covalent character. Additionally, the stress tensor trajectories can show dynamic coupling effects of pairs of σ bonds and of pairs of hydrogen bonds.
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a stress tensor eigenvector projection space for the h 2 o 5 Potential Energy surface
Chemical Physics Letters, 2017Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Alireza Azizi, Steven R Kirk, Dominic J. WalesAbstract:Abstract A stress tensor eigenvector projection space is created to describe reaction pathways on the (H 2 O) 5 MP2 Potential Energy surface. Evidence for the stabilizing role of the O---O bonding interactions is found from the length of the recently introduced stress tensor trajectory in the stress tensor eigenvector projection space. The stress tensor trajectories demonstrate coupling behavior of the adjoining covalent (σ) O-H and hydrogen bonds due to sharing of covalent character. Additionally, the stress tensor trajectories can show dynamic coupling effects of pairs of σ bonds and of pairs of hydrogen bonds.
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qtaim and stress tensor interpretation of the h2o 5 Potential Energy surface
Journal of Computational Chemistry, 2016Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Steven R Kirk, Yuning Xu, Dominic J. WalesAbstract:: Using the quantum theory of atoms in molecules a near complete combined directed spanning quantum topology phase diagram (QTPD) was constructed from the nine (H2 O)5 reaction-pathways and five unique Poincare-Hopf solutions that were found after an extensive search of the MP2 Potential Energy surface. Two new Energy minima that were predicted from earlier work are found and include the first (H2 O)5 conformer with a 3-DQT quantum topology. The stress tensor Poincare-Hopf relation indicated a preference for 2-DQT (H2 O)5 topologies as well as the presence of coupling between shared-shell OH BCPs to the hydrogen-bond BCPs that share an H NCP. The complexity of the near complete combined QTPD was explained in terms of the O…O bonding interactions that were found in six of the nine (H2 O)5 reaction-pathways and for all points of the combined QTPD. The stabilizing role of the O…O bonding interactions from the values of the total local Energy density was explored. © 2016 Wiley Periodicals, Inc.
James D Farrell - One of the best experts on this subject based on the ideXlab platform.
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research papera stress tensor eigenvector projection space for the h2o 5 Potential Energy surface
Chemical Physics Letters, 2017Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Alireza Azizi, Steven R Kirk, Dominic J. WalesAbstract:A stress tensor eigenvector projection space is created to describe reaction pathways on the (H2O)5 MP2 Potential Energy surface. Evidence for the stabilizing role of the O---O bonding interactions is found from the length of the recently introduced stress tensor trajectory in the stress tensor eigenvector projection space. The stress tensor trajectories demonstrate coupling behavior of the adjoining covalent (σ) O-H and hydrogen bonds due to sharing of covalent character. Additionally, the stress tensor trajectories can show dynamic coupling effects of pairs of σ bonds and of pairs of hydrogen bonds.
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a stress tensor eigenvector projection space for the h 2 o 5 Potential Energy surface
Chemical Physics Letters, 2017Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Alireza Azizi, Steven R Kirk, Dominic J. WalesAbstract:Abstract A stress tensor eigenvector projection space is created to describe reaction pathways on the (H 2 O) 5 MP2 Potential Energy surface. Evidence for the stabilizing role of the O---O bonding interactions is found from the length of the recently introduced stress tensor trajectory in the stress tensor eigenvector projection space. The stress tensor trajectories demonstrate coupling behavior of the adjoining covalent (σ) O-H and hydrogen bonds due to sharing of covalent character. Additionally, the stress tensor trajectories can show dynamic coupling effects of pairs of σ bonds and of pairs of hydrogen bonds.
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qtaim and stress tensor interpretation of the h2o 5 Potential Energy surface
Journal of Computational Chemistry, 2016Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Steven R Kirk, Yuning Xu, Dominic J. WalesAbstract:: Using the quantum theory of atoms in molecules a near complete combined directed spanning quantum topology phase diagram (QTPD) was constructed from the nine (H2 O)5 reaction-pathways and five unique Poincare-Hopf solutions that were found after an extensive search of the MP2 Potential Energy surface. Two new Energy minima that were predicted from earlier work are found and include the first (H2 O)5 conformer with a 3-DQT quantum topology. The stress tensor Poincare-Hopf relation indicated a preference for 2-DQT (H2 O)5 topologies as well as the presence of coupling between shared-shell OH BCPs to the hydrogen-bond BCPs that share an H NCP. The complexity of the near complete combined QTPD was explained in terms of the O…O bonding interactions that were found in six of the nine (H2 O)5 reaction-pathways and for all points of the combined QTPD. The stabilizing role of the O…O bonding interactions from the values of the total local Energy density was explored. © 2016 Wiley Periodicals, Inc.
Roya Momen - One of the best experts on this subject based on the ideXlab platform.
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research papera stress tensor eigenvector projection space for the h2o 5 Potential Energy surface
Chemical Physics Letters, 2017Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Alireza Azizi, Steven R Kirk, Dominic J. WalesAbstract:A stress tensor eigenvector projection space is created to describe reaction pathways on the (H2O)5 MP2 Potential Energy surface. Evidence for the stabilizing role of the O---O bonding interactions is found from the length of the recently introduced stress tensor trajectory in the stress tensor eigenvector projection space. The stress tensor trajectories demonstrate coupling behavior of the adjoining covalent (σ) O-H and hydrogen bonds due to sharing of covalent character. Additionally, the stress tensor trajectories can show dynamic coupling effects of pairs of σ bonds and of pairs of hydrogen bonds.
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a stress tensor eigenvector projection space for the h 2 o 5 Potential Energy surface
Chemical Physics Letters, 2017Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Alireza Azizi, Steven R Kirk, Dominic J. WalesAbstract:Abstract A stress tensor eigenvector projection space is created to describe reaction pathways on the (H 2 O) 5 MP2 Potential Energy surface. Evidence for the stabilizing role of the O---O bonding interactions is found from the length of the recently introduced stress tensor trajectory in the stress tensor eigenvector projection space. The stress tensor trajectories demonstrate coupling behavior of the adjoining covalent (σ) O-H and hydrogen bonds due to sharing of covalent character. Additionally, the stress tensor trajectories can show dynamic coupling effects of pairs of σ bonds and of pairs of hydrogen bonds.
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qtaim and stress tensor interpretation of the h2o 5 Potential Energy surface
Journal of Computational Chemistry, 2016Co-Authors: Tianlv Xu, James D Farrell, Roya Momen, Samantha Jenkins, Steven R Kirk, Yuning Xu, Dominic J. WalesAbstract:: Using the quantum theory of atoms in molecules a near complete combined directed spanning quantum topology phase diagram (QTPD) was constructed from the nine (H2 O)5 reaction-pathways and five unique Poincare-Hopf solutions that were found after an extensive search of the MP2 Potential Energy surface. Two new Energy minima that were predicted from earlier work are found and include the first (H2 O)5 conformer with a 3-DQT quantum topology. The stress tensor Poincare-Hopf relation indicated a preference for 2-DQT (H2 O)5 topologies as well as the presence of coupling between shared-shell OH BCPs to the hydrogen-bond BCPs that share an H NCP. The complexity of the near complete combined QTPD was explained in terms of the O…O bonding interactions that were found in six of the nine (H2 O)5 reaction-pathways and for all points of the combined QTPD. The stabilizing role of the O…O bonding interactions from the values of the total local Energy density was explored. © 2016 Wiley Periodicals, Inc.
