Zobrazeno 1 - 10
of 53
pro vyhledávání: '"Olga Lopez-Acevedo"'
Publikováno v:
ACS Omega, Vol 2, Iss 10, Pp 7343-7348 (2017)
Externí odkaz:
https://doaj.org/article/cb40ba39782d4a1aa8ff3e1a78c59888
Autor:
Ville Pale, Zivile Giedraityte, Xi Chen, Olga Lopez-Acevedo, Ilkka Tittonen, Maarit Karppinen
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
Abstract Atomic/molecular layer deposition (ALD/MLD) offers unique possibilities in the fabrication of inorganic-organic thin films with novel functionalities. Especially, incorporating nucleobases in the thin-film structures could open new avenues i
Externí odkaz:
https://doaj.org/article/29d3c9441cb044d3a4c439f552e2ac1f
Autor:
Herrera Leidy J., Parra Cristian A., Coronado Daniel, Valentina Perez, Julian A Zapata, Adriana L. Pabón, Olga Lopez-Acevedo, Karen E. García, César A. Barrero
We investigated the kinetics of conversion of hemin to β-hematin in aqueous-acetate medium in absence and in presence of two concentrations of chloroquine by using eleven reported kinetic equations. The two best kinetic equations are the combination
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2b04524fb443d6a423b4c11466923d59
https://doi.org/10.26434/chemrxiv-2023-mvx5c
https://doi.org/10.26434/chemrxiv-2023-mvx5c
Autor:
Daniel Sucerquia, Olga Lopez-Acevedo
Publikováno v:
Advances in Physics: X. 8
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9730cfc071515d066369d3dee63e663b
https://doi.org/10.1080/23746149.2022.2153625
https://doi.org/10.1080/23746149.2022.2153625
Ab initio metadynamics enables extracting free-energy landscapes having the accuracy of first principles electronic structure methods. We introduce an interface between the PLUMED code that computes free-energy landscapes and enhanced-sampling algori
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09d024df347b807b3bcdb48515c3c0b3
Autor:
Esko, Makkonen, Tuomas P, Rossi, Ask Hjorth, Larsen, Olga, Lopez-Acevedo, Patrick, Rinke, Mikael, Kuisma, Xi, Chen
Publikováno v:
The Journal of chemical physics. 154(11)
Electronic circular dichroism (ECD) is a powerful spectroscopy method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT) framework ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::9e548e9155bfc97c16ec898b212d36f6
https://pubmed.ncbi.nlm.nih.gov/33752382
https://pubmed.ncbi.nlm.nih.gov/33752382
Publikováno v:
Physical Review Materials
Physical Review Materials, American Physical Society, 2020, 4 (6), ⟨10.1103/PhysRevMaterials.4.065601⟩
Physical Review Materials, American Physical Society, 2020, 4 (6), ⟨10.1103/PhysRevMaterials.4.065601⟩
DNA-stabilized silver clusters (Ag:DNAs) have attracted much attention due to their unique sequence-dependent fluorescence and many potential applications; however, the understandings of their atomic structures and functional properties are still lim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::989d345daf15b97260758c8dd637c733
https://hal.archives-ouvertes.fr/hal-02990676
https://hal.archives-ouvertes.fr/hal-02990676
Publikováno v:
The Journal of Physical Chemistry Letters. 9:4789-4794
Recent experimental duplexes of DNA stabilized by Ag cations, pairing homostrands of guanine–guanine, cytosine–cytosine, adenine–thymine, and thymine–thymine, display much higher stability than the Watson–Crick paired DNA duplexes; these br
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20b97e2f70d62d90c93869495b909585
https://doi.org/10.1021/acs.jpclett.8b01908
https://doi.org/10.1021/acs.jpclett.8b01908
Publikováno v:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(8):3432-3441
We present a complete methodology to consistently estimate redox potentials strictly from first-principles, without any experimental input. The methodology is based on (i) ab initio molecular dynamics (MD) simulations, (ii) all-atom explicit solvatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eacbc3eee2bd891c26084b5e82b17ec4
https://doi.org/10.1021/acs.jctc.7b00314
https://doi.org/10.1021/acs.jctc.7b00314
Autor:
Jouko Lehtomäki, Olga Lopez-Acevedo
Publikováno v:
Physical Review B. 100
We present a generalized gradient approximation kinetic energy functional family with a simple rational form and nonempirical parameter derived from the semiclassical energy expansion of neutral atoms. The family unifies the Pauli-enhancement-factor-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c849d6a8a2ad1f7f21fa42b35abbe8cf
https://doi.org/10.1103/physrevb.100.165111
https://doi.org/10.1103/physrevb.100.165111