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Advanced Search Results For "THEORY"

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 "THEORY"
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Efficient and Accurate Description of Diels-Alder Reactions Using Density Functional Theory.

Publication Type:Academic Journal

Source(s):Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2022 Sep 16; Vol. 23 (18), pp. e202200349. Date of Electronic Publication: 2022 Jul 08.

Abstract:Modeling chemical reactions using Quantum Chemistry is a widely used predictive strategy capable to complement experiments in order to understand the intrinsic mechanisms guiding the chemicals towards the most favorable reaction products. However, at t...

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Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM.

Publication Type:Academic Journal

Source(s):Journal of computational chemistry [J Comput Chem] 2022 Sep 15; Vol. 43 (24), pp. 1641-1655. Date of Electronic Publication: 2022 Jul 11.

Abstract:We present a series of new implementations that we recently introduced in COBRAMM, the open-source academic software developed in our group. The goal of these implementations is to offer an automatized workflow and interface to simulate time-resolved t...

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Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT.

Publication Type:Academic Journal

Source(s):Journal of chemical theory and computation [J Chem Theory Comput] 2022 Sep 13; Vol. 18 (9), pp. 5449-5458. Date of Electronic Publication: 2022 Aug 08.

Abstract:Excited-state absorption (ESA) spectra of π-conjugated compounds are frequently calculated by (quadratic response) time-dependent density functional theory, (QR) TD-DFT, often giving a reasonable representation of the experimental results despite the (...

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On the use of discrete-time quantum walks in decision theory.

Publication Type:Academic Journal

Source(s):PloS one [PLoS One] 2022 Aug 30; Vol. 17 (8), pp. e0273551. Date of Electronic Publication: 2022 Aug 30 (Print Publication: 2022).

Abstract:We present a short review of discrete-time quantum walks (DTQW) as a potentially useful and rich formalism to model human decision-making. We present a pedagogical introduction of the underlying formalism and main structural properties. We suggest that...

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Efficient simulation of resonance Raman spectra with tight-binding approximations to density functional theory.

Publication Type:Academic Journal

Source(s):The Journal of chemical physics [J Chem Phys] 2022 Aug 28; Vol. 157 (8), pp. 084104.

Abstract:Resonance Raman spectroscopy has long been established as one of the most sensitive techniques for detection, structure characterization, and probing the excited-state dynamics of biochemical systems. However, the analysis of resonance Raman spectra is...

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Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges.

Publication Type:Academic Journal

Source(s):The Journal of chemical physics [J Chem Phys] 2022 Jun 07; Vol. 156 (21), pp. 210901.

Abstract:Time-dependent density functional theory (TDDFT) based approaches have been developed in recent years to model the excited-state properties and transition processes of the molecules in the gas-phase and in a condensed medium, such as in a solution and ...

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TDDFT Investigation of the Raman and Resonant Raman Spectra of Fluorescent Protein Chromophore Models.

Publication Type:Academic Journal

Source(s):The journal of physical chemistry. B [J Phys Chem B] 2022 May 12; Vol. 126 (18), pp. 3414-3424. Date of Electronic Publication: 2022 May 02.

Abstract:The off-resonance and resonant Raman spectra have been simulated for models of fluorescent protein chromophores, those of the green fluorescent protein (GFP, called FP1) and of DsRed (called FP2), which presents a longer π-conjugated path, with the aim...

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Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory.

Publication Type:Academic Journal

Source(s):Annual review of physical chemistry [Annu Rev Phys Chem] 2022 Apr 20; Vol. 73, pp. 117-140. Date of Electronic Publication: 2021 Dec 15.

Abstract:Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger than otherwise ...

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Elucidating competing strategic behaviors using prospect theory, system dynamics, and evolutionary game: a case of transjurisdictional water pollution problem in China.

Publication Type:Academic Journal

Source(s):Environmental science and pollution research international [Environ Sci Pollut Res Int] 2022 Mar; Vol. 29 (14), pp. 20829-20843. Date of Electronic Publication: 2021 Nov 06.

Abstract:Water is a critical natural resource for socio-economic and environmental systems. In transjurisdictional river basins, when basin-wide water pollution management scheme is absent, stakeholders tend to adopt utility-maximizing behavior based on incompl...

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Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory.

Publication Type:Academic Journal

Source(s):Journal of hazardous materials [J Hazard Mater] 2022 Feb 05; Vol. 423 (Pt A), pp. 127026. Date of Electronic Publication: 2021 Aug 25.

Abstract:Per- and polyfluoroalkyl substances (PFASs) are hazardous, carcinogenic, and bioaccumulative contaminants found in drinking water sources. To mitigate and remove these persistent pollutants, recent experimental efforts have focused on photo-induced pro...

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