Computations of Noncovalent π Interactions

Sherrill, C. David

doi:10.1002/9780470399545.ch1

Cited by 56 publications

(51 citation statements)

References 154 publications

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“…24,25 and other journals. [26][27][28][29] Those references provide a convenient starting point for this review because the computationally demanding prescriptions for the reliable description of noncovalent interactions outlined therein also apply to the computational characterization of (H 2 O) n clusters. Many contemporary reviews of electronic structure methods for noncovalent interactions have emphasized the challenges associated with describing systems in which London dispersion forces play a dominant role, particularly interactions between aromatic molecules.…”

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confidence: 99%

Wavefunction methods for the accurate characterization of water clusters

Howard

Tschumper

2013

WIREs Comput Mol Sci

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Although the first ab initio Hartree-Fock computations of the water dimer were reported more than four decades ago, the detailed characterization of water clusters with sophisticated electronic structure techniques remains an important and vibrant area of research. The field of computational quantum chemistry has made significant advances since those pioneering studies. Geometry optimizations of the water dimer can now be carried out at the CCSDTQ level, and CCSD(T) energies can be computed with the aug-cc-pVTZ basis for clusters as large as (H 2 O) 17 . Some of these high-level studies are starting to reveal that the electronic structure is harder to describe for some hydrogen bonds than others. For example, discrepancies between MP2 and CCSD(T) energetics tend to increase when there are qualitative differences in the hydrogen-bonding networks of the water clusters being studied. This review highlights the recent and exciting work in this area and provides an overview of popular strategies for generating reliable properties and benchmark quality energetics for water clusters with correlated wavefunction methods. C 2013 John Wiley & Sons, Ltd.

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confidence: 99%

Wavefunction methods for the accurate characterization of water clusters

Howard

Tschumper

2013

WIREs Comput Mol Sci

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“…Three-body contribution to interaction has been neglected so far but in order to check its influence on the results the interaction energy was calculated with an alternative scheme, which includes it. 38 The values are provided in the Supporting Information (Table S8). The data show that the three-body interaction adds only a mild contribution to the interaction energy.…”

Section: Interaction Energymentioning

confidence: 99%

Density Functional Theory Assessment of the Environment Polarity Effect on Polyaniline–Water Coupling

2017

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Crystallization water plays an important role in the self-organization of oligomer chains in conducting polyaniline. In order to quantify the interaction between emeraldine salt and such a water, models containing a tetramer in bipolaronic or polaronic form, chloride counterions, and an explicit water molecule are used. Different initial positions of water with respect to the oligomer chain-tangential and vertical-are considered. Various media are simulated by introducing an implicit solvent continuum of decreasing polarity. The DFT-D3/PCM computational approach is employed to examine the behavior of the systems in several aspects-the role of the explicit water position and the effect of the environment polarity on the spatial structure, energetics, charge distribution, and the frontier molecular orbital energies. The strength of hydrogen bonding and the patterns of charge redistribution invoked by the water molecule are discussed. The study establishes trend lines in the variation of the molecular characteristics upon change of milieu as a tool for control of the self-assembly process. The results show that chains interact more efficiently with tangentially placed water. The influence of the environment polarity is minor and is mainly expressed in slight shortening of the intermolecular distances and mild decrease of the group charges of the system components with reduction of polarity.

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“…91 The challenges to adapt efficient scaling wavefunction and DFT methods for treatment of dispersion have been the subject of several recent reviews in the literature. 84,[92][93][94][95][96] Among the empirical treatments developed are dispersion-corrected atom-centered potentials 97 and DFT-D. 80,[98][99][100] For common implementations of the former, a pseudo-potential optimized to replicate reference interaction energies is placed over each atom, thereby incorporating medium-range correlation but not capturing the correct asymptotic form, whereas for the latter, a damped atom-atom dispersion term is added to the total DFT energy, thereby accurately encoding the longrange attraction, yet necessitating a carefully tuned damping function to evenhandedly address double counting of the correlation energy across all system configurations and types of interaction. The exchange-hole dipole moment (XDM) is constructed similarly to DFT-D as a correction to the base electronic energy but, by modeling the instantaneous dipole that arises between an electron and its exchange hole, it generates dispersion coefficients that incorporate the effect of the chemical environment.…”

Section: Background On Simulation Approachesmentioning

confidence: 99%

Can computational approaches aid in untangling the inherent complexity of practical organic photovoltaic systems?

Sumpter

Meunier

2012

J Polym Sci B Polym Phys

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Organic materials, in particular conjugated polymers, have recently become the subject of extensive research for photovoltaic device applications. This increase of interest is primarily the result of their potentially low manufacturing cost, compatibility with flexible substrates, diverse chemical tunability, scalability, and ease of processing currently available for suitable bulk heterojunction (BHJ) construction. However, to date, these materials have not been able to exceed power conversion efficiencies (PCE) beyond 5-9%, values short of those considered commercially viable. The deficit in PCE appears to derive from a combination of physicochemical and device complexities associated with inadequate hole transport mobility, solubility and miscibility with an appropriate acceptor, narrow electronic band gap for efficient solar light harvesting, appropriate highest occupied molecular orbital (HOMO) and lowest unoccopied molecular orbital (LUMO) energies to maximize the open-circuit voltage (V oc ) and electron transfer to the acceptor, and in particular the control of the multidimensional problem of BHJ morphology. In this review article, we provide an overview of some of the recent progress toward implementing theory, modeling, and simulation approaches in combination with results from precision synthesis, characterization, and device fabrication as a mean to overcome/understand the inherent issues that limit practical applications of organic photovoltaics.

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Computations of Noncovalent π Interactions

Cited by 56 publications

References 154 publications

Wavefunction methods for the accurate characterization of water clusters

Wavefunction methods for the accurate characterization of water clusters

Density Functional Theory Assessment of the Environment Polarity Effect on Polyaniline–Water Coupling

Can computational approaches aid in untangling the inherent complexity of practical organic photovoltaic systems?

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