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A Theory of Molecules: Atoms In Molecules. A Quantum Theory. Richard F. W. Bader. Clarendon (Oxford University Press), New York, 1990. xviii, 438 pp., illus. $120. International Series of Monographs on Chemistry, 22.
Science | AAAS
A theory of molecules: atoms in molecules. A quantum theory. Richard FW Bader. Clarendon (Oxford University Press), New York, 1990. xviii, 438 pp., illus. $120.
38 months ago
Unexpected Routes of the Mutagenic Tautomerization of the T Nucleobase in the Classical A·T DNA Base Pairs: A QM/QTAIM Comprehensive View
Frontiers
In this paper using quantum-mechanical (QM) calculations in combination with Bader's quantum theory of “Atoms in Molecules” (QTAIM) in the continuum with ε...
6 months ago
Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms
Nature
In this study it was theoretically shown that discovered by us recently (Brovarets' et al., Frontiers in Chemistry, 2018, 6:8;...
78 months ago
Novel Tautomerisation Mechanisms of the Biologically Important Conformers of the Reverse Löwdin, Hoogsteen, and Reverse Hoogsteen G*·C* DNA Base Pairs via Proton Transfer: A Quantum-Mechanical Survey
Frontiers
For the first time, in this study with the use of QM/QTAIM methods we have exhaustively investigated the tautomerization of the biologically-important...
6 months ago
(PDF) Organic-Inorganic Hybrid CH3NH3PbI3 Perovskite Solar Cell Nanoclusters: Revealing Ultra-Strong Hydrogen Bonding and Mulliken Inner Complexes and Their Implication in Materials Design
ResearchGate
PDF | Methylammonium lead iodide (CH3NH3PbI3) perovskite solar cell has produced a remarkable breakthrough in the photovoltaic history of...
4 months ago
Selective control of molecule charge state on graphene using tip-induced electric field and nitrogen doping
Nature
The combination of graphene with molecules offers promising opportunities to achieve new functionalities. In these hybrid structures,...
71 months ago
Uncovering the Networks of Topological Neighborhoods in β-Strand and Amyloid β-Sheet Structures
Nature
We carried out detailed quantum theory of atoms-in-molecules (QTAIM) analysis to examine the hydrophobic core of amyloid parallel and antiparallel β-sheet...
65 months ago
The effect of water molecules on paraquat salts: from physicochemical properties to environmental impact in the Brazilian Cerrado
Frontiers
Introduction: The green revolution model that is followed in the Brazilian Cerrado is dependent on mechanization, chemical fertilization for...
15 months ago
Structure and Ionic Conductivity of Li2S–P2S5 Glass Electrolytes Simulated with First-Principles Molecular Dynamics
Frontiers
In this work, we modeled lithium thiophosphates with amorphous structures and investigated Li + mobilities by using molecular dynamics calculations based on...
6 months ago
Pressure-induced planar N6 rings in potassium azide - Scientific Reports
Nature
The first-principles method and the evolutionary algorithm are used to identify stable high pressure phases of potassium azide (KN 3 ).
130 months ago