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DOAJ Open Access
Integrated DFT, DOS, and molecular docking study of oxazine derivatives as promising scaffolds for Anti-HMPV drug design
Chemical Physics Impact, Vol 12, Iss , Pp 101016- (2026) | ISSN: 2667-0224
Oxazine derivatives 1–3 was investigated through density functional theory (DFT at B3LYP/6–311 G basis set, time-dependent DFT (TD-DFT) in this study and the molecular Hirshfeld surface analysis (HSA), molecular electrostatic potential (MEP) mapp...
Jurnal Institusi
Chalcone Based Colorimetric Sensor for Anions: Experimental and TD-DFT Study
Indonesian Journal of Chemistry; Vol 16, No 1 (2016); 80-86
The interactions between sensor chalcone of 3-(4-hydroxy-3-methoxyphenyl)-1-phenyl-2-propen-1-one (1) and anions (F–, Cl–, Br–, CN–, CO32–, and SO42–) have been experimentally and TD-DFT theoretically investigated. Sensor (1) showed a nak...
Jurnal Institusi
Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl2 and CF2 Bridged Derivatives
Indonesian Journal of Chemistry; Vol 15, No 1 (2015); 93-100
Quantum chemical calculations using semi-empirical, ab initio, density functional theory (DFT) and Møller plesset (MP2) methods were performed on 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide derivatives (i.e. bridged dithiophene S-oxides, BTOs). ...
PubMed
The implementation of a self-consistent constricted variational density functional theory for the description of excited states
J Chem Phys
We present here the implementation of a self-consistent approach to the calculation of excitation energies within regular Kohn-Sham density functional theory. The method is based on the n-order constricted variational density functional theory (CV(n)...
PubMed
First-Principles Calculations of Magnetite (Fe(3)O(4)) above the Verwey Temperature by Using Self-Consistent DFT + U + V
J Chem Theory Comput
[Image: see text] In this report, we have used the DFT + U + V approach, an extension of the DFT + U approach that takes into account both on-site and intersite interactions, to simulate structural, magnetic, and electronic properties together with t...
PubMed
First-principles calculations of hematite (α-Fe(2)O(3)) by self-consistent DFT+U+V
iScience
Owing to the confined Fe-3d orbitals and self-interaction error of exchange-correlation functionals, approximate DFT fails to describe iron oxides electronic structure and magnetic properties accurately. Hybrid DFT or DFT + U can solve these problem...
PubMed
Routine DFT testing in patients undergoing ICD implantation does not improve mortality: A systematic review and meta‐analysis
J Arrhythm
Defibrillation threshold (DFT) testing has been an integral part of implantable cardioverter‐defibrillator (ICD) implantation to confirm appropriate sensing of ventricular fibrillation and to establish an adequate safety margin for defibrillation. ...
PubMed
Acute effects of implantable cardioverter-defibrillator shocks on biomarkers of myocardial injury, apoptosis, heart failure, and systemic inflammation
Pacing Clin Electrophysiol
BACKGROUND: ICD shocks are potentially associated with myocardial injury, altered hemodynamics, apoptosis and inflammatory signaling. Their precise cellular impact can be explored after defibrillation testing (DFT) via biomarkers. We evaluated change...
PubMed
The Nature of Noncovalent Interactions in Catenane Supramolecular Complexes: Calibrating the MM3 Force Field with ab initio, DFT and SAPT Methods
J Phys Chem A
The design and assembly of mechanically interlocked molecules, such as catenanes and rotaxanes, are dictated by various types of noncovalent interactions. In particular, [C-H⋯O] hydrogen-bonding and π-π stacking interactions in these supramolecul...
PubMed
Moving closer to experimental level materials property prediction using AI
Sci Rep
While experiments and DFT-computations have been the primary means for understanding the chemical and physical properties of crystalline materials, experiments are expensive and DFT-computations are time-consuming and have significant discrepancies a...
PubMed
Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory
J Phys Chem Lett
Kohn–Sham density functional theory (KS-DFT) has been a well-established theoretical foundation for ground-state electronic structure and has achieved great success in practical calculations. Recently, utilizing the eigenvalues from KS or generaliz...
PubMed
Digital-Free Tourism Holiday as a New Approach for Tourism Well-Being: Tourists’ Attributional Approach
Int J Environ Res Public Health
Digital-free tourism (DFT) has recently attracted tourism service providers’ attention for its benefits in terms of enhancing tourists’ experiences and well-being at destinations. DFT refers to tourists who are likely to voluntarily avoid digital...
PubMed
An Assessment of Pediatric Dental Caries and Family Quality of Life in an Informal Amazonian Community
Ann Glob Health
BACKGROUND: Oral diseases are among the most prevalent non-communicable diseases worldwide, disproportionally affecting vulnerable populations. The Community of Claverito is one of many informal urban floating communities located on the Amazon River ...
PubMed
Desferrithiocin is a more potent antineoplastic agent than desferrioxamine
Br J Pharmacol
Desferrithiocin (DFT) is an orally effective Fe chelator, with a similar high affinity and selectivity for Fe to desferrioxamine (DFO), which has been shown clinically to possess antineoplastic activity. In this study, DFT was assessed for antineopla...
PubMed
Clinical outcomes of proximal gastrectomy for gastric cancer: A comparison between the double-flap technique and jejunal interposition
PLoS One
BACKGROUND: The optimal reconstruction method after proximal gastrectomy (PG) has been debatable. Recent reports have shown that the double-flap technique (DFT) provides good outcomes in terms of postoperative nutritional status and quality of life. ...
PubMed
Acceleration without Disruption: DFT Software as a Service
J Chem Theory Comput
[Image: see text] Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power and theoretical methods. This paper introduces a nove...
PubMed
Enhancing materials property prediction by leveraging computational and experimental data using deep transfer learning
Nat Commun
The current predictive modeling techniques applied to Density Functional Theory (DFT) computations have helped accelerate the process of materials discovery by providing significantly faster methods to scan materials candidates, thereby reducing the ...
PubMed
Quantum chemical accuracy from density functional approximations via machine learning
Nat Commun
Kohn-Sham density functional theory (DFT) is a standard tool in most branches of chemistry, but accuracies for many molecules are limited to 2-3 kcal ⋅ mol(−1) with presently-available functionals. Ab initio methods, such as coupled-cluster, ro...
PubMed
Machine-learned approximations to Density Functional Theory Hamiltonians
Sci Rep
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio D...
PubMed
A Simple, Exact Density-Functional-Theory Embedding Scheme
J Chem Theory Comput
Density functional theory (DFT) provides a formally exact framework for quantum embedding. The appearance of nonadditive kinetic energy contributions in this context poses significant challenges, but using optimized effective potential (OEP) methods,...
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