Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Sandra E. Brown"'
Autor:
Farnaz A. Shakib, Sandra E. Brown
Publikováno v:
Physical Chemistry Chemical Physics. 23:2535-2556
Proton-coupled electron transfer (PCET) reactions are ubiquitous natural processes at the heart of energy conversion reactions in photosynthesis and respiration, DNA repair, and diverse enzymatic reactions. Theoretical formulation and computational m
Autor:
Kamel Alimi, Claudio Amovilli, Felipe C.T. Antonio, Cassiano M. Aono, Jose J. Benitez, Arianna Binello, Ana Borrego-Sánchez, Sandra E. Brown, Otto V.M. Bueno, Vasily V. Buyadzhi, Norma A. Caballero-Concha, Mark E. Casida, María E. Castro Sánchez, Raissa L.G. Quintino Correa, Mauricio D. Coutinho-Neto, Giancarlo Cravotto, Renato D. da Cunha, Erica de Liandra-Salvador, Esther M.C. de Lima, Aguinaldo R. de Souza, Gabriel L.C. de Souza, Jhonathan R. de Souza, Otávio Aguiar Souza, Mateus M.Z. de Toledo, David Dell’Angelo, Franca M. Floris, Nauan F.S. Gasperin, Alexander V. Glushkov, Salvatore Guccione, Paula Homem-de-Mello, Olga Y. Khetselius, Maria G. Khrenova, Latévi M. Lawson Daku, Ekaterina S. Lokteva, Denis Magero, Liliana Mammino, Francisco J. Melendez Bustamante, Benedetta Mennucci, Penélope Merino-Montiel, Tarek Mestiri, Gabriel S. Mol, Mohammad R. Momeni Taheri, Nelaine Mora-Diez, Nelson H. Morgon, Lisset Noriega, Jose M. Perez-Aguilar, Caio M. Porto, Daniel Rinaldo, Anabel Romero López, C. Ignacio Sainz-Díaz, Júlio R. Sambrano, Miguel A. San-Miguel, Farnaz Alipour Shakib, Alexander N. Sofronkov, Andrey A. Svinarenko, Natalia P. Tarasova, Valentin B. Ternovsky, Cristina Tomasella, Vladimir G. Tsirelson
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::351f43574c4d9c075e7347b0e68bf052
https://doi.org/10.1016/b978-0-12-819879-7.09986-4
https://doi.org/10.1016/b978-0-12-819879-7.09986-4
Publikováno v:
The Journal of Physical Chemistry A. 122:5811-5821
A quantitative characterization of the molecular mechanisms that regulate ion solvation is key to the microscopic understanding of fundamental processes taking place in aqueous environments with major implications for different fields, from atmospher
Autor:
Ryan P. Steele, Vladimir A. Mandelshtam, Sandra E. Brown, Francesco Paesani, Andreas W. Götz, Xiaolu Cheng
Publikováno v:
Journal of the American Chemical Society. 139:7082-7088
Characterizing structural and phase transformations of water at the molecular level is key to understanding a variety of multiphase processes ranging from ice nucleation in the atmosphere to hydration of biomolecules and wetting of solid surfaces. In
Publikováno v:
Chemical Physics. 481:69-76
The self-consistent phonons (SCP) method is a practical approach for computing structural and dynamical properties of a general quantum or classical many-body system while incorporating anharmonic effects. However, a convincing demonstration of the a
Autor:
Sandra E. Brown
Publikováno v:
The Journal of Chemical Physics. 151:194111
The representation of high-dimensional potential energy surfaces by way of the many-body expansion and permutationally invariant polynomials has become a well-established tool for improving the resolution and extending the scope of molecular simulati
Publikováno v:
The journal of physical chemistry. A. 122(27)
A quantitative characterization of the molecular mechanisms that regulate ion solvation is key to the microscopic understanding of fundamental processes taking place in aqueous environments with major implications for different fields, from atmospher
A quantitative characterization of the molecular mechanisms that regulate ion solvation is key to the microscopic understanding of fundamental processes taking place in aqueous environments, with major implications for different fields, from atmosphe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e88a0f47d3b6777a6d9af6aa99a22fce
https://doi.org/10.26434/chemrxiv.6223694
https://doi.org/10.26434/chemrxiv.6223694
Publikováno v:
Mallory, JD; Brown, SE; & Mandelshtam, VA. (2015). Assessing the Performance of the Diffusion Monte Carlo Method As Applied to the Water Monomer, Dimer, and Hexamer. Journal of Physical Chemistry A, 119(24), 6504-6515. doi: 10.1021/acs.jpca.5b02511. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/6ss3h619
The Diffusion Monte Carlo (DMC) method is applied to the water monomer, dimer, and hexamer, using q-TIP4P/F, one of the most simple, empirical water models with flexible monomers. The bias in the time step ($\Delta\tau$) and population size ($N_w$) i