Results 71 to 80 of about 1,854,178 (340)

Phonons calculated from first-principles [PDF]

École thématique de la Société Française de la Neutronique, 2011
First-principle phonon calculations can be performed using standard DFT program and the direct method. For that the supercell of studied crystal must be optimized, the Hellmann-Feynman forces derived, the dynamical matrix constructed and diagonalized, and hence all phonon modes calculated. The method has already been applied to large number of crystals,
openaire   +1 more source

Mapping the evolution of mitochondrial complex I through structural variation

FEBS Letters, EarlyView.
Respiratory complex I (CI) is crucial for bioenergetic metabolism in many prokaryotes and eukaryotes. It is composed of a conserved set of core subunits and additional accessory subunits that vary depending on the organism. Here, we categorize CI subunits from available structures to map the evolution of CI across eukaryotes. Respiratory complex I (CI)
Dong‐Woo Shin, Tingting Chen, James A. Letts   +2 more
wiley   +1 more source

First-principles calculation of topological invariants Z2 within the FP-LAPW formalism

, 2011
In this paper, we report the implementation of first-principles calculations of topological invariants Z2 within the full-potential linearized augmented plane-wave (FP-LAPW) formalism.
Al-Sawai, Bernevig, Blügel, Chadov, Chen, Chen, Chen, Di Xiao, Feng, Feng, Fu, Fu, Fu, Fukui, Haase, Hasan, Hsieh, Jin, Jinjian Zhou, Jun Wen, Kane, Kane, Kim, King-Smith, Kuneš, Kuroda, König, Limpijumnong, Lin, Lin, Liu, Moore, Moore, Pamplin, Perdew, Qi, Qi, Resta, Roy, Sato, Singh, Soluyanov, Sun, Teo, Tran, Wanxiang Feng, Xia, Xiao, Yan, Yan, Yu, Yugui Yao, Zhang, Zhang   +53 more
core   +1 more source

First-principles calculation of mechanical properties of Si <001> nanowires and comparison to nanomechanical theory [PDF]

, 2006
We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si nanowires.
Byeongchan Lee, C. M. Lieber, H. G. Craighead, M. E. Gurtin, R. E. Rudd, R. E. Rudd, Robert E. Rudd, W. Q. Ding   +7 more
core   +2 more sources

The electrochemical interface in first-principles calculations

Surface Science Reports, 2020
First-principles predictions play an important role in understanding chemistry at the electrochemical interface. Electronic structure calculations are straightforward for vacuum interfaces, but do not easily account for the interfacial fields and solvation that fundamentally change the nature of electrochemical reactions. Prevalent techniques for first-
Kathleen, Schwarz, Ravishankar, Sundararaman   +1 more
openaire   +3 more sources

By dawn or dusk—how circadian timing rewrites bacterial infection outcomes

FEBS Letters, EarlyView.
The circadian clock shapes immune function, yet its influence on infection outcomes is only beginning to be understood. This review highlights how circadian timing alters host responses to the bacterial pathogens Salmonella enterica, Listeria monocytogenes, and Streptococcus pneumoniae revealing that the effectiveness of immune defense depends not only
Devons Mo, Catherine S. Palmer, Jacqueline M. Kimmey   +2 more
wiley   +1 more source

First-Principles Calculation of Electric Field Gradients and Hyperfine Couplings in YBa2Cu3O7

, 2001
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated.
Claxton, T. A., Meier, P. F., Plibersek, S., Renold, S., Stoll, E. P.   +4 more
core   +1 more source

First-Principles Calculation of Local Atomic Polarizabilities [PDF]

The Journal of Physical Chemistry A, 2007
Common methods of determining atomic polarizabilities suffer from the inclusion of nonlocal effects such as charge polarization. A new method is described for determining fully ab initio atomic polarizabilities based on calculating the response of atomic multipoles to the local electrostatic potential.
T C, Lillestolen, R J, Wheatley
openaire   +2 more sources

Phosphatidylinositol 4‐kinase as a target of pathogens—friend or foe?

FEBS Letters, EarlyView.
This graphical summary illustrates the roles of phosphatidylinositol 4‐kinases (PI4Ks). PI4Ks regulate key cellular processes and can be hijacked by pathogens, such as viruses, bacteria and parasites, to support their intracellular replication. Their dual role as essential host enzymes and pathogen cofactors makes them promising drug targets.
Ana C. Mendes, Guilherme M. Azevedo, Amanda P. Barcellos, Diana Bahia   +3 more
wiley   +1 more source

Interplay between circadian and other transcription factors—Implications for cycling transcriptome reprogramming

FEBS Letters, EarlyView.
This perspective highlights emerging insights into how the circadian transcription factor CLOCK:BMAL1 regulates chromatin architecture, cooperates with other transcription factors, and coordinates enhancer dynamics. We propose an updated framework for how circadian transcription factors operate within dynamic and multifactorial chromatin landscapes ...
Xinyu Y. Nie, Jerome S. Menet
wiley   +1 more source