Role of molecular geometry, valence charge distribution and vibrational modes in bioactivity of cyclodiene insecticides

2005 ◽  
Vol 25 (1) ◽  
pp. 39-46 ◽  
Author(s):  
P. N. Saxena ◽  
V. D. Gupta
Keyword(s):  
Charge Distribution ◽  
Molecular Geometry ◽  
Vibrational Modes ◽  
Cyclodiene Insecticides

The Role of Interface Vibrational Modes in Thermal Boundary Resistance

2021 ◽  
Author(s):  
Christopher M. Stanley ◽  
Benjamin K. Rader ◽  
Braxton H. D. Laster ◽  
Mahsa Servati ◽  
Stefan K. Estreicher
Keyword(s):  
Boundary Resistance ◽  
Thermal Boundary Resistance ◽  
Vibrational Modes

REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS

2008 ◽  
Vol 07 (04) ◽  
pp. 805-820 ◽  
Author(s):  
XIANGZHU LI ◽  
JOSEF PALDUS
Keyword(s):  
Molecular Geometry ◽  
External Source ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Triplet States ◽  
Correlation Effects ◽  
Spin Multiplicity ◽  
Triplet Splitting ◽  
Singlet And Triplet States

The reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR CCSD) that employs a modest-size MR CISD wave function as an external source for the most important (primary) triples and quadruples in order to account for the nondynamic correlation effects in the presence of quasidegeneracy, and which is further perturbatively corrected for the remaining (secondary) triples, RMR CCSD(T), is employed to compute the molecular geometry and the energy of the lowest-lying singlet and triplet states, as well as the corresponding singlet–triplet splitting, for all possible isomers of the m, n-pyridyne diradicals. A comparison is made with earlier results that were obtained by other authors, and the role of the multireference effects for both the geometry and the spin multiplicity of the lowest state, as described by the RMR-type methods, is demonstrated on the example of 2,6- and 3,5-pyridynes.

Advances in Synthesis and the Role of Molecular Geometry in Liquid Crystallinity

1969 ◽  
Vol 7 (1) ◽  
pp. 127-151 ◽  
Author(s):  
George W. Gray
Keyword(s):  
Molecular Geometry ◽  
Liquid Crystallinity

The Role of Interface Vibrational Modes in Thermal Boundary Resistance

2021 ◽  
Vol 218 (23) ◽  
pp. 2170063
Author(s):  
Christopher M. Stanley ◽  
Benjamin K. Rader ◽  
Braxton H. D. Laster ◽  
Mahsa Servati ◽  
Stefan K. Estreicher
Keyword(s):  
Boundary Resistance ◽  
Thermal Boundary Resistance ◽  
Vibrational Modes

The Role of Charge Distribution on the Antimalarial Activity of Artemisinin Analogues.

ChemInform ◽  
2005 ◽  
Vol 36 (22) ◽  
Author(s):  
Marjan A. Rafiee ◽  
Nasser L. Hadipour ◽  
Hossein Naderi-manesh
Keyword(s):  
Charge Distribution ◽  
Antimalarial Activity

The Role of Localized Vibrational Modes in Heat Conduction

1968 ◽  
pp. 451-460
Author(s):  
D. N. Payton ◽  
Marvin Rich ◽  
William M. Visscher
Keyword(s):  
Heat Conduction ◽  
Vibrational Modes ◽  
Localized Vibrational Modes

Acetylcholinesterase: Role of the enzyme's charge distribution in steering charged ligands toward the active site

Biopolymers ◽  
1998 ◽  
Vol 39 (1) ◽  
pp. 85-94 ◽  
Author(s):  
Jan Antosiewicz ◽  
Stanislaw T. Wlodek ◽  
J. Andrew McCammon
Keyword(s):  
Charge Distribution ◽  
Active Site ◽  
Charged Ligands

Neutron Scattering Studies of Dynamics: A New Frontier in Materials Science

MRS Bulletin ◽  
2003 ◽  
Vol 28 (12) ◽  
pp. 913-917 ◽  
Author(s):  
Dieter Richter ◽  
Dan A. Neumann
Keyword(s):  
Neutron Scattering ◽  
Materials Science ◽  
Molecular Geometry ◽  
Important Ingredient ◽  
Wide Range ◽  
New Frontier ◽  
Dynamic Dimension ◽  
Properties Of Materials ◽  
Diffusion Of Hydrogen

AbstractKnowledge of the dynamic dimension of materials is an extremely important ingredient for understanding their properties. Neutron scattering is uniquely capable of revealing aspects of the atomic and molecular geometry of motions over a wide range of time scales. To illustrate this fact, we give a number of examples from different areas of materials science. We discuss the diffusion of hydrogen in protonic conductors; the hydration of portland cement; and aspects of the molecular rheology of polymers, emphasizing in particular the effect of branching. All of these experiments have added important basic information to the understanding of the respective systems. With the advent of the new megawatt neutron spallation sources, the role of neutron scattering in revealing the dynamical properties of materials is expected to increase substantially.

Role of vibrational modes in structural relaxations in a supercooled liquid

1999 ◽  
Author(s):  
Shankar P. Das ◽  
Sudha Srivastava
Keyword(s):  
Supercooled Liquid ◽  
Vibrational Modes

The role of pole and molecular geometry of fatty acids in vegetable oils droplet on ignition and boiling characteristics

2020 ◽  
Vol 145 ◽  
pp. 596-603 ◽  
Author(s):  
Ena Marlina ◽  
W. Wijayanti ◽  
L. Yuliati ◽  
I.N.G. Wardana
Keyword(s):  
Fatty Acids ◽  
Vegetable Oils ◽  
Molecular Geometry
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