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Accelrys dmol3 program package
Dmol3 Program Package, supplied by Accelrys, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/dmol3+program+package/dmol3+module/pm40987613-109-7-14
Average 86 stars, based on 1 article reviews
dmol3 program package - by Bioz Stars, 2026-09
86/100 stars

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Functional Assay:

Article Title: Metal-Tannic Acid Nanospheres Empowering DNA Nanoarchitectures for Multimodal Detection of Low-Abundance Pesticide-Resistance Genes.
Article Snippet: Rapid and on-site identification of pesticide-resistant genes (PRGs), especially low-abundance single-nucleotide mutations (SNMs) concealed within wild-type sequences, is vital for precision agriculture.. However, existing bioassays face challenges in achieving sufficient specificity to distinguish mutations while maintaining sensitivity to detect mutant alleles at 0.1% frequency and multiplexing capability.. Here, we report an ultrasensitive, multimodal platform that couples programmable DNA nanoarchitectures (DNAarch) with metal-tannic acid (MTA; M = Co, Fe, Mn) nanospheres, delivering instant visual readouts and high-fidelity photoelectrochemical (PEC) qualification.

Article Title: Optimal design of PdAu/In2O3 catalysts for CO2 hydrogenation
Article Snippet: .. The Dmol3 program package by Accelrys Inc. was employed to conduct all DFT calculations in Materials Studio.46 The Perdew–Burke–Ernzerhof (PBE) functional from the generalized gradient approximation (GGA) family was used to include exchange and correlation effects.47 For the basis set, the double numerical plus polarization (DNP) option was chosen. ..

Article Title: Crown ether-based hamburger POMOF combined with polypyrrole as a highly reversible lithium-ion battery anode material.
Article Snippet: The incorporation of polyoxometalates (POMs) with metal–organic frameworks (MOFs) to construct POMOFs can improve the stability of POM-based materials, making POMOFs suitable as anode materials for lithium-ion batteries.. In this study, a novel hybrid hamburger crystalline sample, namely, Cu4 (L1)2(Mo8O26) (NAU6), was successfully synthesized by stabilizing POM clusters through the introduction of [aza-crown ether-Cu] units (L1 = 12,25-dimethyl-3,8,16,21-tetraaza-tricyclo[21,3,11,14]octacosa-1 (27),10,12,14(28),23,25-hexaene-27,28-diol).. NAU6 was characterized using single-crystal X-ray diffraction, revealing that each [β-Mo8O26] anion was sandwiched between two [aza-crown ether-Cu] units to form two discrete hamburgers, which were further extended to a 3D supramolecular framework.

Article Title: Interwoven Porous Pristine Cobalt-Based Metal-Organic Framework as an Efficient Photocatalyst for CO 2 Reduction.
Article Snippet: As a desired utilization of the conversion of CO2 into valuable carbon fuel production under solar energy, it remains challenging due to the lack of efficient catalysts.. Herein, a 3D interpenetrating metal-organic framework of [Co(Tipa)(HCOO)2(H2O)]·H2O (Co-Tipa) with 1D open channel is solvothermally synthesized using a semi-flexible ligand (Tipa = tri-(4-(1H-imidazol-1-yl)-phenyl)amine).. The tridentate bridge ligand-oriented periodicity Co-Tipa MOF is combined with ruthenium-based photosensitizers under mild reaction conditions to form an efficient nonhomogeneous co-catalyst for photocatalytic CO2 reduction reaction (CO2RR).

Binding Assay:

Article Title: Metal-Tannic Acid Nanospheres Empowering DNA Nanoarchitectures for Multimodal Detection of Low-Abundance Pesticide-Resistance Genes.
Article Snippet: Rapid and on-site identification of pesticide-resistant genes (PRGs), especially low-abundance single-nucleotide mutations (SNMs) concealed within wild-type sequences, is vital for precision agriculture.. However, existing bioassays face challenges in achieving sufficient specificity to distinguish mutations while maintaining sensitivity to detect mutant alleles at 0.1% frequency and multiplexing capability.. Here, we report an ultrasensitive, multimodal platform that couples programmable DNA nanoarchitectures (DNAarch) with metal-tannic acid (MTA; M = Co, Fe, Mn) nanospheres, delivering instant visual readouts and high-fidelity photoelectrochemical (PEC) qualification.

Adsorption:

Article Title: Metal-Tannic Acid Nanospheres Empowering DNA Nanoarchitectures for Multimodal Detection of Low-Abundance Pesticide-Resistance Genes.
Article Snippet: Rapid and on-site identification of pesticide-resistant genes (PRGs), especially low-abundance single-nucleotide mutations (SNMs) concealed within wild-type sequences, is vital for precision agriculture.. However, existing bioassays face challenges in achieving sufficient specificity to distinguish mutations while maintaining sensitivity to detect mutant alleles at 0.1% frequency and multiplexing capability.. Here, we report an ultrasensitive, multimodal platform that couples programmable DNA nanoarchitectures (DNAarch) with metal-tannic acid (MTA; M = Co, Fe, Mn) nanospheres, delivering instant visual readouts and high-fidelity photoelectrochemical (PEC) qualification.

Software:

Article Title: General Synergistic Capture-Bonding Superassembly of Atomically Dispersed Catalysts on Micropore-Vacancy Frameworks.
Article Snippet: .. The DMol3 program package was used to carry out all geometric optimization and total energy calculations on the software Materials Studio7.0 (Accelrys Software Inc.).1, 2 The Perdew-Burke-Ernzerhof (RPBE) function modified by generalized gradient approximation (GGA) was employed to explain electron exchange and correlation.3, 4 Selected DND basis as the basis set and chosen the effective core potentials to implement core treatment. ..

Modification:

Article Title: General Synergistic Capture-Bonding Superassembly of Atomically Dispersed Catalysts on Micropore-Vacancy Frameworks.
Article Snippet: .. The DMol3 program package was used to carry out all geometric optimization and total energy calculations on the software Materials Studio7.0 (Accelrys Software Inc.).1, 2 The Perdew-Burke-Ernzerhof (RPBE) function modified by generalized gradient approximation (GGA) was employed to explain electron exchange and correlation.3, 4 Selected DND basis as the basis set and chosen the effective core potentials to implement core treatment. ..



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