Results 211 to 220 of about 3,501,541 (268)

The Newton-X platform for mixed quantum-classical dynamics.

Phys Chem Chem Phys
Barbatti M, Mattos RS, Demoulin B, de O Bispo M, Bondanza M, Brady M, Crespo-Otero R, de Miranda EGF, Dral PO, Granucci G, Hehn A, Hernández FJ, Iuzzolino G, Kar R, Kossoski F, Lischka H, Mennucci B, Mukherjee S, Mukhopadhyay A, Perrella F, Persico M, Pinheiro M, Pittner J, Plasser F, Rega N, Sangiogo-Gil E, Thorat T, Toldo JM, Tomaz AA, Varella MTDN, Vasquez L.   +30 more
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The E-State as an Extended Free Valence

Journal of Chemical Information and Computer Sciences, 1997
The relationship between the electrotopological state index (E-state) and the molecular orbital based index of free valence is examined. The dependence of both on electronegativity and topology are developed from comparative values. Calculations of both indices for a diverse set of conjugated carbons reveal a significant correlation.
Lemont B. Kier, Lowell H. Hall
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Event-Centric Microservices for E-states

2020
Technology evolution may be used by countries’ administrations in order to offer better and more effective citizen services. In this paper, we present our vision for e-states, a notion beyond the urban boundaries of smart cities, by introducing a concept for an event-centric, e-governance system, based on the microservices architecture.
Dimitrios Tourgaidis, Alexandros Karakasidis 0001   +1 more
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E-state fields: Applications to 3D QSAR

Journal of Computer-Aided Molecular Design, 1996
The derivation of a new 3D QSAR field based on the electrotopological state (E-state) formalism is described. A complementary index and its associated field, the HE-state, describing the polarity of hydrogens is also defined. These new fields are constructed from a nonempirical index that incorporates electronegativity, the inductive influence of ...
Glen Eugene Kellogg, Lemont B. Kier, Patrick Gaillard, Lowell H. Hall   +3 more
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An Unsettled (E)state

2023
The book concludes with a broader reflection on the expansive ways the trust mechanism allows one to rethink notions of time, obligation, kinship, and capital. Within the constant transformation of Mumbai, the trust's endurance and particular material, social, and legal constructions push toward new potentials for the ways in which religious groups may
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Database Organization and Searching with E-State Indices

SAR and QSAR in Environmental Research, 2001
The electrotopological state (E-State) and its extension, the atom-type E-State, is presented as a representation of atom and molecular fragment structure useful for chemical database organization and management. An approach to database organization, using substituted esters and benzene derivatives as examples, reveals the descriptive power of the E ...
L B, Kier, L H, Hall
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E-State Structuralism: A Theoretical Method

American Sociological Review, 1986
This paper unifies two strands of theoretical method in sociology. On the one hand, the structuralist or network program of research involves the fundamental rule that basic data and analytic procedures of sociology must focus on social relations. This leads to theories about structural stabililty or change, for example, although the network approach ...
Thomas J. Fararo, John Skvoretz
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Database Organization and Similarity Searching with E-State Indices

ChemInform, 2001
Any approach to the quantitation of atoms or fragments within a molecule must be built upon the context and their relationships operating within this complex system. We can view each atom present in a molecule as existing in a field within a molecule in which all other atoms share and participate.
Lemond B. Kier, Llowell H. Hall
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The E-state in database analysis: the PCBs as an example

Il Farmaco, 1999
Abstract The electrotopological state (E-state) is presented as a representation of atom and molecular fragment structure useful for structure–activity analysis and chemical database management. The E-state formalism is presented along with its extension to the atom-type E-state formalism.
Lemont B Kier, Lowell H Hall
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Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices

Journal of Chemical Information and Computer Sciences, 2001
The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r(2) = 0.91 and RMS = 0.62.
Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, Alessandro E. P. Villa   +3 more
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