The Ab-initio and charge density analysis of Au and thiol substituted DicyclopentylCyclohexan (DC... more The Ab-initio and charge density analysis of Au and thiol substituted DicyclopentylCyclohexan (DCC) molecular nanowire, was carried out using high level Density Functional Theory (DFT) with the help of LANL2DZ basis set coupled with the Baderās theory of atoms in molecules . All the studies were carried out in the presence of an applied electric field which is gradually increasing from 0.05ā0.26VĆ ā1 . The effect of the applied electric field on the geometrical and the topological analysis of the molecular wire is thoroughly made and studies were made to charcterise the bonds, especially the terminal bonds, which shows ionic nature. The variation in the dipole moment as a consequence of the polarization caused by the applied EF is thoroughly studied. HOMO-LUMO analysis was carried out to determine the way the molecule interacts with other species which may initiates the conductivity. The IāV characteristics of the molecule have been studied for various applied fields for finding the...
The bond topological analysis of Cyclotrimethylene-trinitramine (RDX) energetic molecule has been... more The bond topological analysis of Cyclotrimethylene-trinitramine (RDX) energetic molecule has been carried out for the wave function obtained from the ab initio and DFT methods of quantum chemical calculations. The geometrical parameters of all bonds are compared with that of experimental reports. The inclusion of diffuse function in HF basis set levels makes the significant shift of bond critical point towards carbon atoms of CāN bonds. The heteroatomic bond density character is well understood from unequal C-cp and cp-N distances in all CāN bonds. For all the level of calculations, the maximum bond density was found for all N=O bonds, attributes the maximum potential energy V(r). The NāN bond properties are strongly depends upon the equilibrium bond length which clears from charge concentration in shorter N1āN4 bond and charge depletion found in longer N2āN5 and N3āN6 bonding regions. The bond topological analysis of all bonds in RDX molecule resulted that the NāN bond is the weake...
Subsystem symmetry-protected topological (SSPT) order is a type of quantum order that is protecte... more Subsystem symmetry-protected topological (SSPT) order is a type of quantum order that is protected by symmetries acting on lower-dimensional subsystems of the entire system. In this paper, we show how SSPT order can be characterized and detected by a constant correction to the entanglement area law, similar to the topological entanglement entropy. Focusing on the paradigmatic two-dimensional cluster phase as an example, we use tensor network methods to give an analytic argument that almost all states in the phase exhibit the same correction to the area law, such that this correction may be used to reliably detect the SSPT order of the cluster phase. Based on this idea, we formulate a numerical method that uses tensor networks to extract this correction from ground state wave functions. We use this method to study the fate of the SSPT order of the cluster state under various external fields and interactions, and find that the correction persists unless a phase transition is crossed, or the subsystem symmetry is explicitly broken. Surprisingly, these results uncover that the SSPT order of the cluster state persists beyond the cluster phase, thanks to a new type of subsystem time-reversal symmetry. Finally, we discuss the correction to the area law found in 3D cluster states on different lattices, indicating rich behaviour for general subsystem symmetries.
Quantum phases of matter are resources for notions of quantum computation. In this work, we estab... more Quantum phases of matter are resources for notions of quantum computation. In this work, we establish a new link between concepts of quantum information theory and condensed matter physics by presenting a unified understanding of symmetry-protected topological (SPT) order protected by subsystem symmetries and its relation to measurement-based quantum computation (MBQC). The key unifying ingredient is the concept of quantum cellular automata (QCA) which we use to define subsystem symmetries acting on rigid lower-dimensional lines or fractals on a 2D lattice. Notably, both types of symmetries are treated equivalently in our framework. We show that states within a non-trivial SPT phase protected by these symmetries are indicated by the presence of the same QCA in a tensor network representation of the state, thereby characterizing the structure of entanglement that is uniformly present throughout these phases. By also formulating schemes of MBQC based on these QCA, we are able to prove...
Over the last few decades, progressive collapse disasters have drawn the attention of codified bo... more Over the last few decades, progressive collapse disasters have drawn the attention of codified bodies around the globe; as a consequence, there has been a renewed research interest. Structural engineering systems are prone to progressive collapse when subjected to abnormal loads beyond the ultimate capacity of critical structural members. Sudden loss of critical structural members triggers failure mechanisms which may result in a total or partial collapse of the structure proportionate or disproportionate to the triggering event. Currently, researchers adopt different modelling techniques to simulate the loss of critical load bearing members for progressive collapse assessment. GSA guidelines recommend a column removal time less than a tenth of the period of the structure in the vertical vibration mode. Consequently, this recommendation allows a wide range of column removal time which produces inconsistent results satisfying GSA recommendation. A choice of a load time history function assumed for gravity and the internal column force interaction significantly affect the response of the structure. This paper compares four available approaches for performing column removal analysis and investigates the influence of the length of time depending on the removed column. Recommendations are finally proposed for the ease of structural modelling of sudden column loss as a function of the period of the structure under loss of structural member
An ab initio methodology to predict the crystal structures of thermodynamically stable polymorphs... more An ab initio methodology to predict the crystal structures of thermodynamically stable polymorphs of benzocaine within the least energy region of energy landscape by analyzing the local minima from the initial gas phase optimization initiated through the flexible torsion using MP2/6-31G(d,p) method. The global search for the hypothetical dense packing for the structures within the energy penalty region of the local minima have revealed the possible stable conformers under a repulsion alone potential field. The generated hypothetical dense packings from the global search were selected for lattice minimization using the repulsion-dispersion potential field to authenticate the stability. The stability and the characteristics of the generated structures were analyzed from the comparative hydrogen bond analysis and second derivative properties with the known experimental polymorphs. The morphological studies of the global minima of benzocaine molecule from the valid lattice energy landscape was studied in detail to find the morphological important lattice.
The quality of this reproduction is dependent upon the quality of the copy sulmiitted. Broken or ... more The quality of this reproduction is dependent upon the quality of the copy sulmiitted. Broken or indistinct print, colored or poor quality illustrations and photographs, print bleedthrough, substandard margins, and improper alignment can adversely affect reproduction. In the unlikely event that the author did not send UMI a complete manuscript and there are missing pages, these will be noted. Also, if unauthorized copyright material had to be removed, a note will indicate the deletion. Oversize materials (e.g., maps, drawings, charts) are reproduced by sectioning the original, beginning at the upper left-hand comer and continuing f^ left to right in equal sections with small overlaps. PtK)tographs included in the original manuscript have been reproduced xerographically in this copy. Higher quality 6' x 9" black and wtiite photographic prints are available for any photographs or illustratk)ns appearing in this copy for an additk)nal charge. Contact UMI directly to order.
Multi-national enterprises often attempt to replicate successful management practices in "fo... more Multi-national enterprises often attempt to replicate successful management practices in "foreign" environments. However, such practices may be ethnocentric because they fit the assumptions, behaviors, expectations, and values of the home cultural environment. Unless the underlying assumptions are shared, transfer to a differing environment may fail. Even if the focus is shifted from cultural differences to implementation, implementation approaches may also be criticized as ethnocentric for the same reasons. In this article, a non-ethnocentric model is expanded and used to test the portability of one management practice, performance appraisal, from the USA to Brazil. This "Test of Portability" may help managers understand which management practices are portable, and, perhaps even more valuable, provide a rationale for adaptation or rejection.
No mere acknowledgement can hope to indicate the debt I owe to the many people who have helped me... more No mere acknowledgement can hope to indicate the debt I owe to the many people who have helped me with this project, but especially: To Professor Krynauw du Toit, for lots of patience and calm guidance. To my family for enduring all the frustrations, doing all the typing, providing support, the list is endless.
The high level density functional theory, B3LYP, was proposed for the derivatives of energetic mo... more The high level density functional theory, B3LYP, was proposed for the derivatives of energetic molecule Trinitrophenyl Nitramide [TNPN]: MTNPN, ETNPN and NETNPN respectively, in order to understand its explosive characteristics. The geometrical analysis has been studied from both the polarized, 6-311G ** and augmented, aug-cc-pVDZ basis sets, and found consistency between the structural parameters. The bond strength of each molecule has been characterized from Bader's AIM analysis, thereby correlating the bond topological properties with the impact sensitivity, which predicts that CANO 2 bonds were the weakest and found more sensitive among the rest of the bonds in all three molecules. The impact sensitivity of the molecules was measured in terms of DE LUMO-HOMO , OB 100 , Q NO2 , h 50 % and V mid , revealed the high sensitive nature of NETNPN toward the external shock. The reaction surface of all the three molecules has been located from the isosurface of electrostatic potential.
The Ab-initio and charge density analysis of Au and thiol substituted DicyclopentylCyclohexan (DC... more The Ab-initio and charge density analysis of Au and thiol substituted DicyclopentylCyclohexan (DCC) molecular nanowire, was carried out using high level Density Functional Theory (DFT) with the help of LANL2DZ basis set coupled with the Baderās theory of atoms in molecules . All the studies were carried out in the presence of an applied electric field which is gradually increasing from 0.05ā0.26VĆ ā1 . The effect of the applied electric field on the geometrical and the topological analysis of the molecular wire is thoroughly made and studies were made to charcterise the bonds, especially the terminal bonds, which shows ionic nature. The variation in the dipole moment as a consequence of the polarization caused by the applied EF is thoroughly studied. HOMO-LUMO analysis was carried out to determine the way the molecule interacts with other species which may initiates the conductivity. The IāV characteristics of the molecule have been studied for various applied fields for finding the...
The bond topological analysis of Cyclotrimethylene-trinitramine (RDX) energetic molecule has been... more The bond topological analysis of Cyclotrimethylene-trinitramine (RDX) energetic molecule has been carried out for the wave function obtained from the ab initio and DFT methods of quantum chemical calculations. The geometrical parameters of all bonds are compared with that of experimental reports. The inclusion of diffuse function in HF basis set levels makes the significant shift of bond critical point towards carbon atoms of CāN bonds. The heteroatomic bond density character is well understood from unequal C-cp and cp-N distances in all CāN bonds. For all the level of calculations, the maximum bond density was found for all N=O bonds, attributes the maximum potential energy V(r). The NāN bond properties are strongly depends upon the equilibrium bond length which clears from charge concentration in shorter N1āN4 bond and charge depletion found in longer N2āN5 and N3āN6 bonding regions. The bond topological analysis of all bonds in RDX molecule resulted that the NāN bond is the weake...
Subsystem symmetry-protected topological (SSPT) order is a type of quantum order that is protecte... more Subsystem symmetry-protected topological (SSPT) order is a type of quantum order that is protected by symmetries acting on lower-dimensional subsystems of the entire system. In this paper, we show how SSPT order can be characterized and detected by a constant correction to the entanglement area law, similar to the topological entanglement entropy. Focusing on the paradigmatic two-dimensional cluster phase as an example, we use tensor network methods to give an analytic argument that almost all states in the phase exhibit the same correction to the area law, such that this correction may be used to reliably detect the SSPT order of the cluster phase. Based on this idea, we formulate a numerical method that uses tensor networks to extract this correction from ground state wave functions. We use this method to study the fate of the SSPT order of the cluster state under various external fields and interactions, and find that the correction persists unless a phase transition is crossed, or the subsystem symmetry is explicitly broken. Surprisingly, these results uncover that the SSPT order of the cluster state persists beyond the cluster phase, thanks to a new type of subsystem time-reversal symmetry. Finally, we discuss the correction to the area law found in 3D cluster states on different lattices, indicating rich behaviour for general subsystem symmetries.
Quantum phases of matter are resources for notions of quantum computation. In this work, we estab... more Quantum phases of matter are resources for notions of quantum computation. In this work, we establish a new link between concepts of quantum information theory and condensed matter physics by presenting a unified understanding of symmetry-protected topological (SPT) order protected by subsystem symmetries and its relation to measurement-based quantum computation (MBQC). The key unifying ingredient is the concept of quantum cellular automata (QCA) which we use to define subsystem symmetries acting on rigid lower-dimensional lines or fractals on a 2D lattice. Notably, both types of symmetries are treated equivalently in our framework. We show that states within a non-trivial SPT phase protected by these symmetries are indicated by the presence of the same QCA in a tensor network representation of the state, thereby characterizing the structure of entanglement that is uniformly present throughout these phases. By also formulating schemes of MBQC based on these QCA, we are able to prove...
Over the last few decades, progressive collapse disasters have drawn the attention of codified bo... more Over the last few decades, progressive collapse disasters have drawn the attention of codified bodies around the globe; as a consequence, there has been a renewed research interest. Structural engineering systems are prone to progressive collapse when subjected to abnormal loads beyond the ultimate capacity of critical structural members. Sudden loss of critical structural members triggers failure mechanisms which may result in a total or partial collapse of the structure proportionate or disproportionate to the triggering event. Currently, researchers adopt different modelling techniques to simulate the loss of critical load bearing members for progressive collapse assessment. GSA guidelines recommend a column removal time less than a tenth of the period of the structure in the vertical vibration mode. Consequently, this recommendation allows a wide range of column removal time which produces inconsistent results satisfying GSA recommendation. A choice of a load time history function assumed for gravity and the internal column force interaction significantly affect the response of the structure. This paper compares four available approaches for performing column removal analysis and investigates the influence of the length of time depending on the removed column. Recommendations are finally proposed for the ease of structural modelling of sudden column loss as a function of the period of the structure under loss of structural member
An ab initio methodology to predict the crystal structures of thermodynamically stable polymorphs... more An ab initio methodology to predict the crystal structures of thermodynamically stable polymorphs of benzocaine within the least energy region of energy landscape by analyzing the local minima from the initial gas phase optimization initiated through the flexible torsion using MP2/6-31G(d,p) method. The global search for the hypothetical dense packing for the structures within the energy penalty region of the local minima have revealed the possible stable conformers under a repulsion alone potential field. The generated hypothetical dense packings from the global search were selected for lattice minimization using the repulsion-dispersion potential field to authenticate the stability. The stability and the characteristics of the generated structures were analyzed from the comparative hydrogen bond analysis and second derivative properties with the known experimental polymorphs. The morphological studies of the global minima of benzocaine molecule from the valid lattice energy landscape was studied in detail to find the morphological important lattice.
The quality of this reproduction is dependent upon the quality of the copy sulmiitted. Broken or ... more The quality of this reproduction is dependent upon the quality of the copy sulmiitted. Broken or indistinct print, colored or poor quality illustrations and photographs, print bleedthrough, substandard margins, and improper alignment can adversely affect reproduction. In the unlikely event that the author did not send UMI a complete manuscript and there are missing pages, these will be noted. Also, if unauthorized copyright material had to be removed, a note will indicate the deletion. Oversize materials (e.g., maps, drawings, charts) are reproduced by sectioning the original, beginning at the upper left-hand comer and continuing f^ left to right in equal sections with small overlaps. PtK)tographs included in the original manuscript have been reproduced xerographically in this copy. Higher quality 6' x 9" black and wtiite photographic prints are available for any photographs or illustratk)ns appearing in this copy for an additk)nal charge. Contact UMI directly to order.
Multi-national enterprises often attempt to replicate successful management practices in "fo... more Multi-national enterprises often attempt to replicate successful management practices in "foreign" environments. However, such practices may be ethnocentric because they fit the assumptions, behaviors, expectations, and values of the home cultural environment. Unless the underlying assumptions are shared, transfer to a differing environment may fail. Even if the focus is shifted from cultural differences to implementation, implementation approaches may also be criticized as ethnocentric for the same reasons. In this article, a non-ethnocentric model is expanded and used to test the portability of one management practice, performance appraisal, from the USA to Brazil. This "Test of Portability" may help managers understand which management practices are portable, and, perhaps even more valuable, provide a rationale for adaptation or rejection.
No mere acknowledgement can hope to indicate the debt I owe to the many people who have helped me... more No mere acknowledgement can hope to indicate the debt I owe to the many people who have helped me with this project, but especially: To Professor Krynauw du Toit, for lots of patience and calm guidance. To my family for enduring all the frustrations, doing all the typing, providing support, the list is endless.
The high level density functional theory, B3LYP, was proposed for the derivatives of energetic mo... more The high level density functional theory, B3LYP, was proposed for the derivatives of energetic molecule Trinitrophenyl Nitramide [TNPN]: MTNPN, ETNPN and NETNPN respectively, in order to understand its explosive characteristics. The geometrical analysis has been studied from both the polarized, 6-311G ** and augmented, aug-cc-pVDZ basis sets, and found consistency between the structural parameters. The bond strength of each molecule has been characterized from Bader's AIM analysis, thereby correlating the bond topological properties with the impact sensitivity, which predicts that CANO 2 bonds were the weakest and found more sensitive among the rest of the bonds in all three molecules. The impact sensitivity of the molecules was measured in terms of DE LUMO-HOMO , OB 100 , Q NO2 , h 50 % and V mid , revealed the high sensitive nature of NETNPN toward the external shock. The reaction surface of all the three molecules has been located from the isosurface of electrostatic potential.
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