Results 51 to 60 of about 174,741 (346)
How Does Thymine DNA Survive Ultrafast Dimerization Damage?
Molecules, 2016 The photodimerization reaction between the two adjacent thymine bases within a single strand has been the subject of numerous studies due to its potential to induce DNA mutagenesis and possible tumorigenesis in human skin cells.
Hongjuan Wang, Xuebo Chen
doaj +1 more source
Torsional anharmonicity in the conformational thermodynamics of flexible molecules [PDF]
, 2005 We present an algorithm for calculating the conformational thermodynamics of large, flexible molecules that combines ab initio electronic structure theory calculations with a torsional path integral Monte Carlo (TPIMC) simulation.
Clary, David C., Miller, Thomas F., III
core
Advanced Functional Materials, EarlyView.From a database of 170 pentagonal 2D materials, 4 candidates exhibiting altermagnetic ordering are screened. Furthermore, the spin‐splitting and unconventional boundary states in the pentagonal 2D altermagnetic monolayer MnS2 are investigated. A MnS2‐based altermagnetic tunneling junction is designed and, through ab initio quantum transport simulations,
Jianhua Wang +8 more
wiley +1 more source
"Pudding Mold"-type Band as an Origin of Large Thermopower in tau-type Organic Conductors
, 2010 We study the origin of the large thermopower in quasi-two-dimensional a $\tau$-type organic conductor, $\tau-(EDO-S,S-DMEDT-TTF)_2(AuBr_2)_{1+y}$ ($y \le 0.875$), from the view point of a "pudding mold"-type band structure.
Harukazu Yoshino +7 more
core +1 more source
Ground-state and single-particle energies of nuclei around ^{16}O, ^{40}Ca, and ^{56}Ni from realistic nucleon-nucleon forces [PDF]
, 2009 We perform ab initio calculations for nuclei around ^{16}O, ^{40}Ca, and ^{56}Ni using realistic nucleon-nucleon forces. In particular, ^{56}Ni is computed as the heaviest nucleus in this kind of ab initio calculation.
Fujii, S., Okamoto, R., Suzuki, K.
core +3 more sources
Calculating curly arrows from ab initio wavefunctions [PDF]
Nature Communications, 2018 AbstractDespite being at the heart of chemical thought, the curly arrow notation of reaction mechanisms has been treated with suspicion—the connection with rigorous molecular quantum mechanics being unclear. The connection requires a view of the wavefunction that goes beyond molecular orbitals and rests on the most fundamental property of electrons ...
Liu, Y +3 more
openaire +4 more sources
Advanced Functional Materials, EarlyView.Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler +10 more
wiley +1 more source
High-throughput production of force-fields for solid-state electrolyte materials
APL Materials, 2020 An automatic and high-throughput method to produce interatomic force-fields for solid-state electrolyte materials is proposed. The proposed method employs the cuckoo search algorithm with an automatic update of search space to optimize parameters in ...
Ryo Kobayashi +3 more
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Quantum Transport Calculations Using Periodic Boundary Conditions
, 2004 An efficient new method is presented to calculate the quantum transports using periodic boundary conditions. This method allows the use of conventional ground state ab initio programs without big changes. The computational effort is only a few times of a
K. Hirose, Lin-Wang Wang
core +1 more source
Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)
Advanced Functional Materials, EarlyView.Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao +5 more
wiley +1 more source