Results 131 to 140 of about 1,338,720 (179)

Boron, Titanium, and Calcium Doped Graphene Monolayers for Alzheimer's Disease Biomarker Detection: A Density Functional Theory Study. [PDF]

ACS Omega
Zhou L, Luo X.
europepmc   +1 more source

A Computational Study of a [2]Rotaxane Molecular Shuttle with All-Atoms Molecular Dynamics and Density Functional Theory Simulations in Solution. [PDF]

Chemphyschem
Zazza C, Sanna N, Borocci S, Grandinetti F.   +3 more
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Exploring the anti-diabetic potential of bis-Schiff bases of ibuprofen: insights into the <i>in vitro</i>, molecular docking and density functional theory analyses. [PDF]

RSC Adv
Ayaz M, Alam A, Zainab, Elhenawy AA, Ahmad I, Rahman SU, Ali L, Latif A, Ali M, Ahmad M.   +9 more
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Machine Learning Accurate Exchange-Correlation Potentials for Reducing Delocalization Error in Density Functional Theory. [PDF]

JACS Au
Zhuang Y, Gu Y, Zhang B, Wu J, Chen G.
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Synergistic Effect of Aminated Sodium Alginate Composite Material on Selective Adsorption of Sb: Experimental and Density Functional Theory Study. [PDF]

Gels
Yang L, Wang P, Sun X, Li K, Ren M, Liu F, Tang F, Ning P, Huang Y.   +8 more
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Time-Dependent Multiconfigurational Short-Range Density Functional Theory with Generalized Valence Bond Wave Functions. [PDF]

J Phys Chem A
Hapka M, Jensen HJA.
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Synthesis, spectroscopy, density functional theory study and biological activity of [Cu(phen)(L-arg)Cl]Cl·2.5H₂O. [PDF]

Sci Rep
Rodrigues JAO, Barros DM, Lima ADSG, de Sousa NAB, de Sousa TJD, Diniz RMCS, Reis AS, Lage MR, Dos Santos CC, Souto EB, de Sousa FF, de Menezes AS.   +11 more
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Theoretical investigation on PD-L1-In-1 for cancer immunotherapy via density functional theory. [PDF]

Sci Rep
Magar BS, Pudasainee K, Pandey P, Neupane MK, Lamichhane RR, Gurung B, Tripathi K, Adhikari B.   +7 more
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Anchoring Gold Nanoparticles on Functionalized Halloysite Nanotubes: Density Functional Theory and Experimental Studies. [PDF]

J Phys Chem C Nanomater Interfaces
Guercio L, Ferrante F, Bertini M, Ferlito C, Lisuzzo L, Lazzara G, Duca D.   +6 more
europepmc   +1 more source

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Conceptual Density Functional Theory

Chemical Reviews, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
Geerlings, Paul, De Proft, Frank, Langenaeker, Wilfried   +2 more
openaire   +5 more sources