NSTL国家科技图书文献中心

1. Colorful network: pair-bonding temporal dynamics involve sexual signals and impact reproduction NSTL国家科技图书文献中心

Barou-Dagues, Marie | Sosa, Sebastian ... - 《Behavioral Ecology》 - 2025,36(2) - 共15页

摘要：Mate choice and pair-bonding* are the products* | -bonding* temporal dynamics, and (3) investigate whether* | , clutch size, and embryo viability. Pair-bonding | study highlights the need to study pair-bonding | aspects of the pair* formation. In this study, we used*

关键词： social network analysis | pair-bonding dynamics | secondary sexual traits | reproduction | zebra finches

2. Ab Initio Molecular Dynamics Studies of Stacked Adenine-Thymine and Guanine-Cytosine Nucleic Acid Base Pairs in Aqueous Solution NSTL国家科技图书文献中心

Banerjee, Subhadip | Bhargava, B. L. - 《Journal of Computational Biophysics and Chemistry》 - 2025,24(2) - 225～238 - 共14页

摘要： molecular dynamics. These two systems have been analyzed | the molecular orientation of the A-T pair* is* | completely opposite to that of the G-C pair* though the* | similar. The G-C pair* shows significantly more stability* | . Hydrogen bonding* studies show that the guanine molecule*

关键词： Nucleobase | AIMD | pi-stacking | H-bonding | aromatic molecule

3. Understanding the in-gap defect states in the photo-generated electrons' dynamics over two dimensional defective bismuth oxybromide NSTL国家科技图书文献中心

Fan, Zesheng | Zhou, Mengshi ... - 《Physics Letters,A》 - 2025,529 - 共11页

摘要： reduction by regulating photogenerated electrons' dynamics | effects of point defects on electrons' dynamics* in* | defective BiOBr. We find that defect pair* (Px), pairing* | -polarized anti-bonding* dx2-y2 state. Both PPb and VBr have* | Defect engineering accelerates the solar CO2

关键词： In-gap defect state | First-principles calculation | Partial occupation | Localization | Photogenerated electrons' dynamics

4. Molecular insights into methane hydrate dissociation under confinement in a hydrophilic silica nanopore NSTL国家科技图书文献中心

Moorjani, Bhavesh | Adhikari, Jhumpa ... - 《Fluid Phase Equilibria》 - 2025,588 - 共14页

摘要：, we have performed molecular dynamics* simulations of* | underneath the nanobubble maximizes the hydrogen bonding | pair of hydroxyl groups). Our study, thus brings this | Understanding gas hydrate behaviour under | confinement is crucial to the development of strategies to

关键词： Nanobubble | Hydrophilic silica slit pores | Molecular dynamics | Methane gas hydrates | Confinement

5. A molecular dynamics simulations study on the modification of aqueous solution structure and dynamics in presence of monovalent salts: An electronic continuum correction approach and effect of ion size NSTL国家科技图书文献中心

Parida, Chinmay | Das, Subharthi ... - 《Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature》 - 2024,576 - ARTN 112117～ - 共12页 - 被引量：1

摘要：The hydrogen bonding* structure and dynamics of* | dynamics simulations. We have also considered the seven | . Probability of ion pair* formation is higher in KCl and NaF* | water are investigated by varying the concentrations | up to 6.18 m for full-charged and the electronic

关键词： Salt solution | ECCR model | Tetrahedral order | Self-diffusion coefficients | Orientational relaxation times | Hydrogen-bond lifetime | HYDROGEN-BOND DYNAMICS | LIQUID WATER | DIELECTRIC-CONSTANT | NEUTRON-SCATTERING...

6. Investigating the Effect of Chemical Modifications on the Ribose Sugar Conformation, Watson-Crick Base Pairing, and Intrastrand Stacking Interactions: A Theoretical Approach NSTL国家科技图书文献中心

Das, Gourav | Harikrishna, S.... - 《The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical》 - 2024,128(35) - 8313～8331 - 共19页

摘要： conformation, Watson-Crick hydrogen (W-C) bonding, and | strengthens the C:G base pair and weakens the U:A base | pair compared to the unmodified one. In contrast, the | pair and marginally stronger U:A base pair* compared | (GCACGAC)(2)], utilizing molecular dynamics*

关键词： HYDROGEN-BOND ENERGY | LOCKED NUCLEIC-ACID | PARTICLE MESH EWALD | MOLECULAR-DYNAMICS | CRYSTAL-STRUCTURE | AB-INITIO | B-DNA | MODIFIED OLIGONUCLEOTIDES | THERMODYNAMIC STABILITY | HIGH-AFFINITY

7. Strong atom capture ability and pinning effect by doping an element with large electronegativity difference in Sb2Te3 phase change material NSTL国家科技图书文献中心

Zeng Y. | Gu R.... - 《Journal of Alloys and Compounds》 - 2024,970 - 172697～ - 共9页 - 被引量：2

摘要：, chemical bonding, and dynamics* properties of Hf doped* | bonding by introducing atoms with large | performance improvement. Using ab initio molecular dynamics | atoms and the concentration reduction of the lone-pair | bonding by doping atoms with large electronegativity

关键词： Doping strategy | Phase change memory | Rapid nucleation | Reduced density difference | Suppressed atomic motion | Universal memory

8. Structural and electronic characteristics of amorphous Ge8Sb2Te11 NSTL国家科技图书文献中心

Qiao C. | Niu Y.... - 《Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites》 - 2024,634 - 共5页 - 被引量：1

摘要： bonding sequence (A: Ge and Sb, B: Te). The lone pair | Ge8Sb2Te11 using ab initio molecular dynamics* simulations* | © 2024 Elsevier B.V.GeTe-rich phase-change | materials can be utilized in rewriteable optical memory | due to the large contrast in reflectivity between

关键词： Amorphous Ge8Sb2Te11 | Electronic property | Local structure | Molecular dynamics

9. Quantitative assessment of the structure and bonding properties of 50VxOy-50P2O5 glass by classical and Born–Oppenheimer molecular dynamics NSTL国家科技图书文献中心

Wansi Wendji S.D. | Massobrio C.... - 《Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites》 - 2024,634 - 共5页

摘要：© 2024 Elsevier B.V.The structure and bonding | and Born–Oppenheimer molecular dynamics* (CMD and* | pair correlation functions) properties. The key | electronic and bonding* environment around both P and* | local bonding* features based on Wannier functions*

关键词： Atomistic modeling | BOMD | Vanadophosphate glasses

10. Structure of an internal loop motif with three consecutive U•U mismatches from stem-loop 1 in the 3′-UTR of the SARS-CoV-2 genomic RNA NSTL国家科技图书文献中心

Voegele, Jennifer | Duchardt-Ferner, Elk...... - 《Nucleic Acids Research》 - 2024,52(11) - 6687～6706 - 共20页

摘要： unusual arrays of hydrogen bonding* donor and acceptor* | dynamics. All three U center dot U base pairs feature two | geometries of the central base pair* in the two* | The single-stranded RNA genome of SARS-CoV-2 | is highly structured. Numerous helical stem-loop

关键词： 5S RIBOSOMAL-RNA | TRIPLE-RESONANCE EXPERIMENTS | METAL-ION BINDING | FORCE-FIELD | NMR-SPECTROSCOPY | WATER SUPPRESSION | CRYSTAL-STRUCTURE | CHEMICAL-SHIFTS | HCN EXPERIMENTS | MAJOR GROOVE

摘要：Mate choice and pair-bonding are the products | -bonding temporal dynamics, and (3) investigate whether | , clutch size, and embryo viability. Pair-bonding | study highlights the need to study pair-bonding | aspects of the pair formation. In this study, we used

关键词： social network analysis | pair-bonding dynamics | secondary sexual traits | reproduction | zebra finches

摘要： molecular dynamics. These two systems have been analyzed | the molecular orientation of the A-T pair is | completely opposite to that of the G-C pair though the | similar. The G-C pair shows significantly more stability | . Hydrogen bonding studies show that the guanine molecule

关键词： Nucleobase | AIMD | pi-stacking | H-bonding | aromatic molecule

摘要： reduction by regulating photogenerated electrons' dynamics | effects of point defects on electrons' dynamics in | defective BiOBr. We find that defect pair (Px), pairing | -polarized anti-bonding dx2-y2 state. Both PPb and VBr have | Defect engineering accelerates the solar CO2

关键词： In-gap defect state | First-principles calculation | Partial occupation | Localization | Photogenerated electrons' dynamics

摘要：, we have performed molecular dynamics simulations of | underneath the nanobubble maximizes the hydrogen bonding | pair of hydroxyl groups). Our study, thus brings this | Understanding gas hydrate behaviour under | confinement is crucial to the development of strategies to

关键词： Nanobubble | Hydrophilic silica slit pores | Molecular dynamics | Methane gas hydrates | Confinement

摘要：The hydrogen bonding structure and dynamics of | dynamics simulations. We have also considered the seven | . Probability of ion pair formation is higher in KCl and NaF | water are investigated by varying the concentrations | up to 6.18 m for full-charged and the electronic

关键词： Salt solution | ECCR model | Tetrahedral order | Self-diffusion coefficients | Orientational relaxation times | Hydrogen-bond lifetime | HYDROGEN-BOND DYNAMICS | LIQUID WATER | DIELECTRIC-CONSTANT | NEUTRON-SCATTERING...

摘要： conformation, Watson-Crick hydrogen (W-C) bonding, and | strengthens the C*:G base pair and weakens the U*:A base | pair compared to the unmodified one. In contrast, the | pair and marginally stronger U*:A base pair compared | (GCAC*GAC)(2)], utilizing molecular dynamics

关键词： HYDROGEN-BOND ENERGY | LOCKED NUCLEIC-ACID | PARTICLE MESH EWALD | MOLECULAR-DYNAMICS | CRYSTAL-STRUCTURE | AB-INITIO | B-DNA | MODIFIED OLIGONUCLEOTIDES | THERMODYNAMIC STABILITY | HIGH-AFFINITY

摘要：, chemical bonding, and dynamics properties of Hf doped | bonding by introducing atoms with large | performance improvement. Using ab initio molecular dynamics | atoms and the concentration reduction of the lone-pair | bonding by doping atoms with large electronegativity

关键词： Doping strategy | Phase change memory | Rapid nucleation | Reduced density difference | Suppressed atomic motion | Universal memory

摘要： bonding sequence (A: Ge and Sb, B: Te). The lone pair | Ge8Sb2Te11 using ab initio molecular dynamics simulations | © 2024 Elsevier B.V.GeTe-rich phase-change | materials can be utilized in rewriteable optical memory | due to the large contrast in reflectivity between

关键词： Amorphous Ge8Sb2Te11 | Electronic property | Local structure | Molecular dynamics

摘要：© 2024 Elsevier B.V.The structure and bonding | and Born–Oppenheimer molecular dynamics (CMD and | pair correlation functions) properties. The key | electronic and bonding environment around both P and | local bonding features based on Wannier functions

关键词： Atomistic modeling | BOMD | Vanadophosphate glasses

摘要： unusual arrays of hydrogen bonding donor and acceptor | dynamics. All three U center dot U base pairs feature two | geometries of the central base pair in the two | The single-stranded RNA genome of SARS-CoV-2 | is highly structured. Numerous helical stem-loop

关键词： 5S RIBOSOMAL-RNA | TRIPLE-RESONANCE EXPERIMENTS | METAL-ION BINDING | FORCE-FIELD | NMR-SPECTROSCOPY | WATER SUPPRESSION | CRYSTAL-STRUCTURE | CHEMICAL-SHIFTS | HCN EXPERIMENTS | MAJOR GROOVE

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国家科技图书文献中心

摘要：Mate choice and pair-bonding* are the products* | -bonding* temporal dynamics, and (3) investigate whether* | , clutch size, and embryo viability. Pair-bonding | study highlights the need to study pair-bonding | aspects of the pair* formation. In this study, we used*

摘要： molecular dynamics. These two systems have been analyzed | the molecular orientation of the A-T pair* is* | completely opposite to that of the G-C pair* though the* | similar. The G-C pair* shows significantly more stability* | . Hydrogen bonding* studies show that the guanine molecule*

摘要： reduction by regulating photogenerated electrons' dynamics | effects of point defects on electrons' dynamics* in* | defective BiOBr. We find that defect pair* (Px), pairing* | -polarized anti-bonding* dx2-y2 state. Both PPb and VBr have* | Defect engineering accelerates the solar CO2

摘要：, we have performed molecular dynamics* simulations of* | underneath the nanobubble maximizes the hydrogen bonding | pair of hydroxyl groups). Our study, thus brings this | Understanding gas hydrate behaviour under | confinement is crucial to the development of strategies to

摘要：The hydrogen bonding* structure and dynamics of* | dynamics simulations. We have also considered the seven | . Probability of ion pair* formation is higher in KCl and NaF* | water are investigated by varying the concentrations | up to 6.18 m for full-charged and the electronic

摘要： conformation, Watson-Crick hydrogen (W-C) bonding, and | strengthens the C:G base pair and weakens the U:A base | pair compared to the unmodified one. In contrast, the | pair and marginally stronger U:A base pair* compared | (GCACGAC)(2)], utilizing molecular dynamics*

摘要：, chemical bonding, and dynamics* properties of Hf doped* | bonding by introducing atoms with large | performance improvement. Using ab initio molecular dynamics | atoms and the concentration reduction of the lone-pair | bonding by doping atoms with large electronegativity

摘要： bonding sequence (A: Ge and Sb, B: Te). The lone pair | Ge8Sb2Te11 using ab initio molecular dynamics* simulations* | © 2024 Elsevier B.V.GeTe-rich phase-change | materials can be utilized in rewriteable optical memory | due to the large contrast in reflectivity between

摘要：© 2024 Elsevier B.V.The structure and bonding | and Born–Oppenheimer molecular dynamics* (CMD and* | pair correlation functions) properties. The key | electronic and bonding* environment around both P and* | local bonding* features based on Wannier functions*

摘要： unusual arrays of hydrogen bonding* donor and acceptor* | dynamics. All three U center dot U base pairs feature two | geometries of the central base pair* in the two* | The single-stranded RNA genome of SARS-CoV-2 | is highly structured. Numerous helical stem-loop