Results 241 to 250 of about 104,482 (285)

Fluorophore Design via Generative Modeling in a Curated Subspace. [PDF]

ACS Omega
Kim B, Ashyrmamatov I, Ucak UV, Lee J.
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Unpaired Generative Molecule-to-Molecule Translation for Lead Optimization

Proceedings of the 27th ACM SIGKDD Conference on Knowledge Discovery & Data Mining, 2021
Molecular lead optimization is an important task of drug discovery focusing on generating novel molecules similar to a drug candidate but with enhanced properties. Prior works focused on supervised models requiring datasets of pairs of a molecule and an enhanced molecule. These approaches require large amounts of data and are limited by the bias of the
Guy Barshatski, Kira Radinsky
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Molecule‐Driven Nanoenergy Generator

Small, 2018
AbstractA large potential can be generated when one end of 1D and/or 2D semiconducting nanostructures such as zinc oxide (ZnO) and molybdenum disulfide is exposed to a wide spectrum of chemical molecules. A nanoenergy generator that comprises vertically aligned ZnO nanowires and poly(vinyl chloride‐co‐vinyl‐co‐2‐hydroxypropyl acrylate) is fabricated ...
Hui-Jun, Li, Darui, Zhang, Hongwu, Wang, Zhenlu, Chen, Nanquan, Ou, Ping, Wang, Ding, Wang, Xianying, Wang, Junhe, Yang   +8 more
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General Theory of Superexchange in Molecules

ChemInform, 2006
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Curely, J., Barbara, B.
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Molecules: General Aspects

2007
In this Chapter we shall discuss the general aspects of the first state of “bonded matter”, the aggregation of a few atoms to form a molecule. The related issues are also relevant for biology, medicine, astronomy etc. The knowledge of the quantum properties of the electronic states in molecules is the basis in order to create new materials, as the ones
Attilio Rigamonti, Pietro Carretta
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A General Procedure for Generation of Curved DNA Molecules

Journal of Biomolecular Structure and Dynamics, 1988
A general method for generation of base-pairs in a curved DNA structure, for any prescribed values of helical parameters--unit rise (h), unit twist (theta), wedge roll (theta R) and wedge tilt (theta T), propeller twist (theta p) and displacement (D) is described.
Bhattacharya, D, Bansal, Manju
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Generalizations of the Toda molecule

Physica A: Statistical Mechanics and its Applications, 1986
Abstract Finite-energy monopole solutions are constructed for the self-dual equations with spherical symmetry in an arbitrary integer graded Lie algebra. The constraint of spherical symmetry in a complex noncoordinate basis leads to a dimensional reduction.
W.P.G. Van Velthoven, F.A. Bais
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Generalized diatomics-in-molecules theory

Molecular Physics, 1981
A three-dimensional potential surface for the H3 system accurately fitted to the ab initio points of Liu and Siegbahn is reported. In this fit the physical model is a valence bond description based on two canonical structures, the complete mathematical framework is that of the generalized diatomics-in-molecules (GDIM) theory with zero differential ...
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General Results Concerning Molecules

1978
If nuclei are assumed to be infinitely heavier than electrons, the problem of molecular structure is reduced to determination of electron behavior in the electrostatic field of the nuclei, which is thought to be fixed. This is the Born-Oppenheimer approximation 2, which will be used here throughout.
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