Results 271 to 280 of about 13,468,968 (349)

PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations.

Journal of Physical Chemistry Letters, 2021
The adiabatic energy gap between the lowest singlet and triplet excited states ΔEST is a central property of thermally activated delayed fluorescence (TADF) emitters. Since these states are dominated by a charge-transfer character, causing strong orbital-
Lukas Kunze, A. Hansen, S. Grimme, J. Mewes   +3 more
semanticscholar   +1 more source

Asymmetric Field Calculations

Medical Dosimetry, 1992
A simple method for performing manual dose calculations in asymmetric fields is proposed. The method is based on a generalized central-axis dose calculation equation for which open- and wedged-field off-axis provisions have been made. A calculation form designed to document the calculation and simplify the calculation process is presented.
K L, Prado, D L, Royce
openaire   +2 more sources

Field Laser Hazard Calculations

Health Physics, 1987
The authors develop formulae for laser hazard evaluation. Beam diameter, transmitted power through an optical system, nominal ocular hazard distance, and optical density required for eye protection may be calculated. A calculator program is provided which uses experimentally determined laser parameters to return the necessary safety information.
W J, Marshall, P W, Conner
openaire   +2 more sources

A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations

Journal of Computational Chemistry, 2003
Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third‐generation point‐charge all‐atom force field for proteins.
Y. Duan, Chun Wu, S. Chowdhury, Mathew C. Lee, Guoming Xiong, Wei Zhang, Rong Yang, P. Cieplak, R. Luo, Tai-Sung Lee, J. Caldwell, Junmei Wang, P. Kollman   +12 more
semanticscholar   +1 more source

Numeric magnetic field calculation and field current calculation for synchronous generators

COMPEL - The international journal for computation and mathematics in electrical and electronic engineering, 2006
PurposeThe paper aims to cover a numerical routine design calculation module for treating the magnetic circuit of hydrogenerators.Design/methodology/approachA leading manufacturer of hydrogenerators proposed to overcome the standstill in the development of conventional design calculation tools by replacing his existing program module for treating the ...
Stephan Kunckel, M. Liese
openaire   +1 more source

Calculation of Axially Symmetric Fields

Journal of Applied Physics, 1942
A practical method is developed for calculating the distribution of scalar fields in axially symmetric systems. To obtain a complete solution a knowledge of the potential distribution along a cylinder of constant radius is required; in many cases the distribution along the cylinder can be estimated with sufficient accuracy by an inspection of the ...
openaire   +2 more sources

The Calculation of Atomic Fields

Mathematical Proceedings of the Cambridge Philosophical Society, 1927
The theoretical calculation of observable atomic constants is often only possible if the effective electric field inside the atom is known. Some fields have been calculated to fit observed data but for many elements no such fields are available. In the following paper a method is given by which approximate fields can easily be determined for heavy ...
openaire   +1 more source

The field emitter: Electric field calculation

Journal of Applied Physics, 1974
A model for the field-emitting electron gun is proposed in this paper. The cathode is a sphere on cone and the anode and tip holder are represented by a potential on a larger sphere. The potential everywhere is shown to be expandable in terms of Legendre functions of noninteger order. Some properties of these functions are discussed in an Appendix. The
openaire   +1 more source

Electrostatic field calculations

Journal of Electrostatics, 1991
Abstract Field calculations are required in electrostatics in order to determine the energy and force distributions. These calculations are rendered difficult because the geometry of the field is generally only loosely connected with the shape of the conductors and insulators.
openaire   +1 more source

Calculations of hyperfine fields

Hyperfine Interactions, 1989
First principle methods for calculation of hyperfine fields in different systems are reviewed. The contributions from energy states close to the Fermi level are emphasized and are responsible for different observed systematic behaviours in the hyperfine field, not directly related to the host magnetic moment.
openaire   +1 more source