Skip to main page content
Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

My NCBI Filters
Text availability
Article attribute
Article type
Publication date

Search Results

29 results
Filters applied: . Clear all Results are displayed in a computed author sort order. Results by year timeline is unavailable
Page 1
Transforming high-dimensional potential energy surfaces into a canonical polyadic decomposition using Monte Carlo methods.
Schröder M. Schröder M. J Chem Phys. 2020 Jan 14;152(2):024108. doi: 10.1063/1.5140085. J Chem Phys. 2020. PMID: 31941296
Calculations on the 15D potential of the protonated water dimer (Zundel cation) in a sum-of-products form are presented and compared to the results obtained in a previous work [M. ...-D. Meyer, J. Chem. Phys. 147, 064105 (2017)], where a sum-of-products form of the …
Calculations on the 15D potential of the protonated water dimer (Zundel cation) in a sum-of-products form are presented and compared …
Assessment of Electrospun and Ultra-lightweight Polypropylene Meshes in the Sheep Model for Vaginal Surgery.
Hympánová L, Rynkevic R, Román S, Mori da Cunha MGMC, Mazza E, Zündel M, Urbánková I, Gallego MR, Vange J, Callewaert G, Chapple C, MacNeil S, Deprest J. Hympánová L, et al. Eur Urol Focus. 2020 Jan 15;6(1):190-198. doi: 10.1016/j.euf.2018.07.024. Epub 2018 Jul 23. Eur Urol Focus. 2020. PMID: 30049658 Free article.
Explants were examined 60 and 180 d (six per group) post-implantation. INTERVENTION: Posterior rectovaginal dissection, NTR, or mesh repair. ...
Explants were examined 60 and 180 d (six per group) post-implantation. INTERVENTION: Posterior rectovaginal dissection, NTR, or mesh …
Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods.
Schröder M, Meyer HD. Schröder M, et al. J Chem Phys. 2017 Aug 14;147(6):064105. doi: 10.1063/1.4991851. J Chem Phys. 2017. PMID: 28810787
To demonstrate the power of the method, we transformed a 15D potential of the protonated water dimer (Zundel cation) in a sum-of-products form and calculated the ground and lowest 26 vibrationally excited states of the Zundel cation with the multi-configuration time …
To demonstrate the power of the method, we transformed a 15D potential of the protonated water dimer (Zundel cation) in a sum-of-prod …
Natan Zundel Majerowick, M.D.
Zundel N. Zundel N. Obes Surg. 2017 Jul;27(7):1643-1644. doi: 10.1007/s11695-017-2750-2. Obes Surg. 2017. PMID: 28631140 No abstract available.
Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water.
Biswas R, Carpenter W, Voth GA, Tokmakoff A. Biswas R, et al. J Chem Phys. 2016 Oct 21;145(15):154504. doi: 10.1063/1.4964723. J Chem Phys. 2016. PMID: 27782492
Calculated spectra are compared with experimental spectra of dilute H(+) in D(2)O obtained from double-difference FTIR to demonstrate the validity of the map. ...The same shift is accompanied by a shift of the flanking water stretches of the Zundel complex to higher …
Calculated spectra are compared with experimental spectra of dilute H(+) in D(2)O obtained from double-difference FTIR to demonstrate …
Mechanism of Efficient Proton Conduction in Diphosphoric Acid Elucidated via First-Principles Simulation and NMR.
Krueger RA, Vilčiauskas L, Melchior JP, Bester G, Kreuer KD. Krueger RA, et al. J Phys Chem B. 2015 Dec 31;119(52):15866-75. doi: 10.1021/acs.jpcb.5b09684. Epub 2015 Dec 17. J Phys Chem B. 2015. PMID: 26633234
The hydrogen bonding facilitates protonic polarization fluctuations (Zundel polarization) extending over several molecules (Grotthuss chains), the other important ingredient for efficient structural diffusion of protons. ...
The hydrogen bonding facilitates protonic polarization fluctuations (Zundel polarization) extending over several molecules (Grotthuss …
Driven molecular dynamics studies of the shared proton motion in the H5O2+·Ar cluster: the effect of argon tagging and deuteration on vibrational spectra.
Kaledin M, Adedeji DT. Kaledin M, et al. J Phys Chem A. 2015 Mar 12;119(10):1875-84. doi: 10.1021/jp511305c. Epub 2015 Feb 26. J Phys Chem A. 2015. PMID: 25686318
The calculations show that adding an argon atom to H5O2(+) introduces symmetry breaking in the Zundel core ion, causes blueshift in the shared proton vibration by about 200 cm(-1), and leads to the splitting of the OH stretch vibrations into four bands. ...MD MP2 simulatio …
The calculations show that adding an argon atom to H5O2(+) introduces symmetry breaking in the Zundel core ion, causes blueshift in t …
Non-aqueous electrolytes for isotachophoresis of weak bases and its application to the comprehensive preconcentration of the 20 proteinogenic amino acids in column-coupling ITP/CE-MS.
Kler PA, Huhn C. Kler PA, et al. Anal Bioanal Chem. 2014 Nov;406(28):7163-74. doi: 10.1007/s00216-014-8152-6. Epub 2014 Sep 27. Anal Bioanal Chem. 2014. PMID: 25260406
Dimethylsulfoxide changes the pH regime of analytes and electrolytes but, more importantly, strongly reduces the proton mobility by prohibiting hydrogen bonds and thus, the so-called Zundel-Eigen-Zundel electrical conduction mechanism of flipping hydrogen bonds. ... …
Dimethylsulfoxide changes the pH regime of analytes and electrolytes but, more importantly, strongly reduces the proton mobility by prohibit …
Quantum Monte Carlo Study of the Protonated Water Dimer.
Dagrada M, Casula M, Saitta AM, Sorella S, Mauri F. Dagrada M, et al. J Chem Theory Comput. 2014 May 13;10(5):1980-93. doi: 10.1021/ct401077x. J Chem Theory Comput. 2014. PMID: 26580525
We report an extensive theoretical study of the protonated water dimer H5O2(+) (Zundel ion) by means of the highly correlated variational Monte Carlo and lattice regularized Monte Carlo approaches. ...
We report an extensive theoretical study of the protonated water dimer H5O2(+) (Zundel ion) by means of the highly correlated variati …
Non-Born-Oppenheimer dynamics of the photoionized Zundel cation: a quantum wavepacket and surface-hopping study.
Li Z, Madjet Mel-A, Vendrell O. Li Z, et al. J Chem Phys. 2013 Mar 7;138(9):094313. doi: 10.1063/1.4793274. J Chem Phys. 2013. PMID: 23485300
The ultrafast fragmentation of the Zundel cation H(+)(H2O)2 after photoionization is studied by quantum-dynamics with the multiconfiguration time-dependent Hartree method and with surface-hopping approaches. A picture emerges in which the correlated motion of the electron …
The ultrafast fragmentation of the Zundel cation H(+)(H2O)2 after photoionization is studied by quantum-dynamics with the multiconfig …
29 results
Jump to page
Feedback