Zobrazeno 1 - 10
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pro vyhledávání: '"S. Tolosa Arroyo"'
Autor:
Ol'ha O Brovarets, Hovorun, Dmytro Mykolayovych, Matta, Cherif F., Pérez-Sánchez, Horacio, Srivastava, Ruby, Ramírez, Víctor Hugo San Martín, Dr. Mohamed Mohamed Tolba Said, S. Tolosa Arroyo, Ashqer, Issam, Hidalgo, Antonio, Saade Abdalkareem Jasim, Saadoun Salimi, Sandipan Chakraborty, Sergienko, Ruslan, Bresam, Sabah, S. Feroz, S. Thamotharan, Meteab, Waleed Younus, Nishanbaev, Sabir, Chalanchi, Saber Mohammadi, S. M. Gorbatyuk, Sabnam S. Ullah, Sonne, Christian, Chebbi, Sabrine, Sadiq Kadhem Abidali, Saeid Ebrahimi, S. Askarian, S. Karimi, Sahli Youcef, Sahnawaz Alam, Zakaria, Saif Khalid, Banihani, Saleem Ali, Salifu Osman, Saiu, Salvatore, Almufti, Saman M., Sanat Ghosh, Sandor G Vari, Wategaonkar, Sanjay, Sarabjeet Kaur, Saranya Vasudevan, Santhosh George, Saravanan Kandasamy, Mamilov, Serge, Seada Hussen, Khomyak, Semen, Gaouar, Semir Bechir Suheil, Senapathy Marisennayya, Balci, Serdar, Kulikov, Sergey B., Leble, Sergey, Marchenko, Sergey, Ivanov, Sergey P, Burian, Sergii, Pustovit, Sergii, Vernygorodskyi, Sergii, Durand, Sergio, Sousa, Sérgio F., Okovytyy, Sergiy I, Senchurov, Sergiy, Dubovyk, Serhii, Holota, Serhii, Vasylevskyi, Serhii I., Blavatskyy, Serhiy, Vakal, Serhii, Shaden Khalifa, Shaaban Saad Elnesr, Shaden M H Mubarak, Rampino, Sergio, Shadrack Katuu, Stepanian, Stepan G., Rohman, Shahnaz, Portukhay, Sofiya, Evangelisti, Luca, Zand, Mohammad Reza Ahmadi, Wensheng Bian, De-Melo, Adriane Alexandre Machado, Hongduo Cao, González, Francisco Martínez, Oliynyk, Timothy, Tiwari, Ekta, Tiezza, Marco Dalla, Nguyen Tien Trung, To, Takahiro, Martínez-Araya, Jorge Ignacio, Vilanova-Costa, Cesar Augusto Sam Tiago, Martínez-Calderon, Miguel, Ortigosa, Pilar Martínez, Zerrouki, Toufik, Małgorzata Kiełczykowska, Lozovaya, Natalia, Zhyganiuk, Igor Viktorovich, Kouzari, Katerina, Małgorzata Gniewosz, Hudz, Nataliia, Moghani, Maryam Zeraati, Battino, Maurizio, Batista, Patrick Rodrigues, Ivashkiv, Iryna, Mashhour, Omar Farouk Al, Waggas Galib Atshan, Slman, Wafaa Jasim, Changwei Wang, Guendouzi Abdelkrim, G.E. Marin, Demo, Gabriel, Silva, Gabriel Da, Silva, Gabrielle, Zaychenko, Ganna, Gabrielis Kundrotas, Merino, Gabriel, Sobczyk, Garret Eugene, Gehan A Hegazy, Boyd, Georgina, Smaisim, Ghassan Fadhil, Mol, Gilbert Pushpam Sheeja, Ribaudo, Giovanni, Lorenzo, Giuseppe De, Skorobagatko, Gleb A., Baryshnikov, Gleb, Gokhan Torun, Torun, Gökhan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c575a65e4b0358650dcafd1b5f139174
Publikováno v:
Structural Chemistry. 22:909-915
A procedure previously described by us is used for the theoretical study of chemical reactions in solution by means of molecular dynamics simulation, with solute–solvent interaction potentials LJ (12-6-1) derived from ab initio quantum calculations
Publikováno v:
Theoretical Chemistry Accounts. 127:671-679
A procedure is described for the theoretical study of chemical reactions in solution by means of molecular dynamics simulation, with solute–solvent interaction potentials derived from ab initio quantum calculations. We apply the procedure to the ca
Publikováno v:
Chemical Physics. 353:73-78
In the present work a theoretical study of chemistry reactions by means of molecular dynamics simulation, with solute–solvent interaction potentials derived from ab initio quantum calculations, is carried out. We apply the procedure proposed to the
Publikováno v:
Chemical Physics. 327:187-192
Molecular dynamics simulation of an aqueous solution of acetamide was performed using Lennard–Jones 12-6-1 potentials to describe the solute–solvent interactions, and TIP3P to describe the water–water interactions. The Morokuma decomposition sc
Publikováno v:
Chemical Physics. 315:76-80
The present paper describes molecular dynamics simulations of aqueous solutions at infinite dilution with acetone as solute. Lennard-Jones with electrostatic term (12-6-1 potentials) were employed to describe the solute–solvent interactions. The Mo
Publikováno v:
Molecular Simulation. 31:549-553
Molecular dynamics simulation of aqueous solution of acetone was made using Lennard–Jones 12-6-1 potentials to describe the solute–solvent interactions and TIP4P to describe the water–water interactions. The Morokuma decomposition scheme and th
Publikováno v:
Journal of Solution Chemistry. 34:407-414
Molecular dynamics simulations of aqueous solutions of the solutes acetamide (AcNH2), acetic acid (AcOH), and acetaldehyde (AcH) were made using Lennard–Jones 12-6-1 potentials to describe the solute–solvent interactions. The Morokuma decompositi
Publikováno v:
Chemical Physics. 293:193-202
The present paper describes molecular dynamics simulations of aqueous solutions with two solutes of different behaviour in water as formaldehyde and formamide. Lennard–Jones (12-6-1) type potentials obtained from ab initio MP2 level energies correc
Publikováno v:
Chemical Physics Letters. 357:279-286
Molecular dynamics simulation is used to study how the solute–solvent potential affects the classical free energy surfaces of the reactant and product states in the N–H⋯OC proton transfer process in an aqueous medium when the atomic charges