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4401por Ríos-García, Martiño, Fernández, Berta, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M., Vázquez, Saulo A.“…Recently, we reported a new approach to develop pairwise analytical corrections to improve the description of noncovalent interactions, by approximate methods of electronic structures, such as semiempirical quantum mechanical (SQM) methods. In particular, and as a proof of concept, we used the PM6 Hamiltonian and we named the method PM6-FGC, where the FGC acronym, corresponding to Functional Group Corrections, emphasizes the idea that the corrections work for specific functional groups rather than for individual atom pairs. …”
Publicado 2022
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4402por Răcuciu, Mihaela, Barbu-Tudoran, Lucian, Oancea, Simona, Drăghici, Olga, Morosanu, Cezarina, Grigoras, Marian, Brînză, Florin, Creangă, Dorina E.“…Aspartic acid stabilized iron oxide nanoparticles (A-IONPs) with globular shape and narrow size distribution were prepared by the co-precipitation method in aqueous medium. A quantum-mechanical approach to aspartic acid optimized structure displayed negative charged sites, relatively high dipole moment, and hydrophilicity, which recommended it for interaction with iron cations and surrounding water electrical dipoles. …”
Publicado 2022
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4403“…This method combines quantum mechanical calculations with the 3D reference interaction site model (3D-RISM). …”
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4404“…We then investigated the impact of explicit water molecules and PA membrane functionality on the membrane structure using quantum mechanical calculations. We examined solvent–membrane interactions and then solvent–membrane–solute interactions using two neutral test solutes, arsenic and boron, by comparing the theoretically calculated aqueous-phase free energies of interaction with their experimental values. …”
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4405por Hussain, Riaz, Saeed, Muhammad, Mehboob, Muhammad Yasir, Khan, Saif Ullah, Usman Khan, Muhammad, Adnan, Muhammad, Ahmed, Mahmood, Iqbal, Javed, Ayub, Khurshid“…The geometric, thermodynamic and electronic properties of Pd–graphene nanocomposites are comprehensively studied through quantum mechanical methods. Geometries of these clusters are optimized with the well-calibrated Minnesota functional M06-2X. …”
Publicado 2020
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4406por Xiao, Lu, Li, Bo, Xiao, Fan, Fu, Cong, Wei, Liang, Dang, Yanfeng, Dong, Xiu-Qin, Wang, Chun-Jiang“…More importantly, the full stereodivergence of this transformation was established via synergistic catalysis followed by acid-promoted epimerization, and up to eight stereoisomers of the cycloadducts bearing three stereogenic centers could be predictably achieved from the same set of starting materials for the first time. Quantum mechanical computations established a plausible mechanism for the synergistic Cu/Ir catalysis to stereodivergently introduce two vicinal stereocenters whose stereochemical information is remotely delivered across the fused azepine ring to control the third chiral center. …”
Publicado 2022
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4407“…Thus, we comprehensively investigate the thermoelectric properties, including the Seebeck coefficient, electrical conductivity, electronic part of thermal conductivity, power factor and electronic figure of merit, by a combination of quantum mechanical density functional and semiclassical Boltzmann theories, including relativistic spin–orbit interactions using different exchange–correlation functionals at temperatures T ≤ 300 K for CeRhIn(5) along its a and c crystalline axes. …”
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4408por K. P, Safna Hussan, Thayyil, Mohamed Shahin, Deshpande, S. K., T. V, Jinitha, K, Manoj, Ngai, K. L.“…The coupling model predictions and quantum mechanical simulations were used side by side to reveal the properties and nature of the secondary conductivity relaxation and the secondary dipolar relaxation. …”
Publicado 2018
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4409“…Although these are quantum mechanical effects, their description by quantum chemical methods has proved very hard. …”
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4410“…Our aim is to answer the question of an increased penetrability of electrons at the collector side of a nanometric tunnel diode when covered by carbon atoms, a purely quantum mechanical effect related to the value of the workfunction Φ. …”
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4411“…This work investigates FIB/FEB technology as a tool for nanotip fabrication and quantum mechanical tunneling applications at a low tunneling voltage. …”
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4412por Salehi, Seyedeh Maryam, Käser, Silvan, Töpfer, Kai, Diamantis, Polydefkis, Pfister, Rolf, Hamm, Peter, Rothlisberger, Ursula, Meuwly, Markus“…The gas phase and solvent dynamics around F-PhOH and PhOH is characterized from atomistic simulations using empirical energy functions with point charges or multipoles for the electrostatics, Machine Learning (ML) based parametrizations and with full ab initio (QM) and mixed Quantum Mechanical/Molecular Mechanics (QM/MM) simulations with a particular focus on the CF- and OH-stretch region. …”
Publicado 2022
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4413“…The microscopic scale entails the ab initio and quantum mechanical modeling of alkaline AEMs. The mesoscopic scale entails using molecular dynamics simulations and other techniques to assess the alkaline electrolyte diffusion in AEMs, OH(−) transport and chemical degradation in AEMs, ion exchange capacity of an AEM, as well as morphological microstructures. …”
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4414“…In this paper, OH vibrational frequencies are correlated against 12 structural descriptors representing the quantum mechanical or geometrical environment, focusing on those external to the vibrating molecule. …”
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4415por Aaboud, Morad, Aad, Georges, Abbott, Brad, Abdallah, Jalal, Abdinov, Ovsat, Abeloos, Baptiste, Abidi, Syed Haider, AbouZeid, Ossama, Abraham, Nicola, Abramowicz, Halina, Abreu, Henso, Abreu, Ricardo, Abulaiti, Yiming, Acharya, Bobby Samir, Adachi, Shunsuke, Adamczyk, Leszek, Adelman, Jahred, Adersberger, Michael, Adye, Tim, Affolder, Tony, Agatonovic-Jovin, Tatjana, Agheorghiesei, Catalin, Aguilar-Saavedra, Juan Antonio, Ahlen, Steven, Ahmadov, Faig, Aielli, Giulio, Akatsuka, Shunichi, Akerstedt, Henrik, Åkesson, Torsten Paul Ake, Akimov, Andrei, Alberghi, Gian Luigi, Albert, Justin, Alconada Verzini, Maria Josefina, Aleksa, Martin, Aleksandrov, Igor, Alexa, Calin, Alexander, Gideon, Alexopoulos, Theodoros, Alhroob, Muhammad, Ali, Babar, Aliev, Malik, Alimonti, Gianluca, Alison, John, Alkire, Steven Patrick, Allbrooke, Benedict, Allen, Benjamin William, Allport, Phillip, Aloisio, Alberto, Alonso, Alejandro, Alonso, Francisco, Alpigiani, Cristiano, Alshehri, Azzah Aziz, Alstaty, Mahmoud, Alvarez Gonzalez, Barbara, Άlvarez Piqueras, Damián, Alviggi, Mariagrazia, Amadio, Brian Thomas, Amaral Coutinho, Yara, Amelung, Christoph, Amidei, Dante, Amor Dos Santos, Susana Patricia, Amorim, Antonio, Amoroso, Simone, Amundsen, Glenn, Anastopoulos, Christos, Ancu, Lucian Stefan, Andari, Nansi, Andeen, Timothy, Anders, Christoph Falk, Anders, John Kenneth, Anderson, Kelby, Andreazza, Attilio, Andrei, George Victor, Angelidakis, Stylianos, Angelozzi, Ivan, Angerami, Aaron, Anghinolfi, Francis, Anisenkov, Alexey, Anjos, Nuno, Annovi, Alberto, Antel, Claire, Antonelli, Mario, Antonov, Alexey, Antrim, Daniel Joseph, Anulli, Fabio, Aoki, Masato, Aperio Bella, Ludovica, Arabidze, Giorgi, Arai, Yasuo, Araque, Juan Pedro, Araujo Ferraz, Victor, Arce, Ayana, Ardell, Rose Elisabeth, Arduh, Francisco Anuar, Arguin, Jean-Francois, Argyropoulos, Spyridon, Arik, Metin, Armbruster, Aaron James, Armitage, Lewis James, Arnaez, Olivier, Arnold, Hannah, Arratia, Miguel, Arslan, Ozan, Artamonov, Andrei, Artoni, Giacomo, Artz, Sebastian, Asai, Shoji, Asbah, Nedaa, Ashkenazi, Adi, Asquith, Lily, Assamagan, Ketevi, Astalos, Robert, Atkinson, Markus, Atlay, Naim Bora, Augsten, Kamil, Avolio, Giuseppe, Axen, Bradley, Ayoub, Mohamad Kassem, Azuelos, Georges, Baas, Alessandra, Baca, Matthew John, Bachacou, Henri, Bachas, Konstantinos, Backes, Moritz, Backhaus, Malte, Bagiacchi, Paolo, Bagnaia, Paolo, Baines, John, Bajic, Milena, Baker, Oliver Keith, Baldin, Evgenii, Balek, Petr, Balestri, Thomas, Balli, Fabrice, Balunas, William Keaton, Banas, Elzbieta, Banerjee, Swagato, Bannoura, Arwa A E, Barak, Liron, Barberio, Elisabetta Luigia, Barberis, Dario, Barbero, Marlon, Barillari, Teresa, Barisits, Martin-Stefan, Barklow, Timothy, Barlow, Nick, Barnes, Sarah Louise, Barnett, Bruce, Barnett, Michael, Barnovska-Blenessy, Zuzana, Baroncelli, Antonio, Barone, Gaetano, Barr, Alan, Barranco Navarro, Laura, Barreiro, Fernando, Barreiro Guimarães da Costa, João, Bartoldus, Rainer, 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Arely, Cortiana, Giorgio, Costa, Giuseppe, Costa, María José, Costanzo, Davide, Cottin, Giovanna, Cowan, Glen, Cox, Brian, Cranmer, Kyle, Crawley, Samuel Joseph, Creager, Rachael, Cree, Graham, Crépé-Renaudin, Sabine, Crescioli, Francesco, Cribbs, Wayne Allen, Crispin Ortuzar, Mireia, Cristinziani, Markus, Croft, Vince, Crosetti, Giovanni, Cueto, Ana, Cuhadar Donszelmann, Tulay, Cummings, Jane, Curatolo, Maria, Cúth, Jakub, Czirr, Hendrik, Czodrowski, Patrick, D'amen, Gabriele, D'Auria, Saverio, D'Onofrio, Monica, Da Cunha Sargedas De Sousa, Mario Jose, Da Via, Cinzia, Dabrowski, Wladyslaw, Dado, Tomas, Dai, Tiesheng, Dale, Orjan, Dallaire, Frederick, Dallapiccola, Carlo, Dam, Mogens, Dandoy, Jeffrey, Dang, Nguyen Phuong, Daniells, Andrew Christopher, Dann, Nicholas Stuart, Danninger, Matthias, Dano Hoffmann, Maria, Dao, Valerio, Darbo, Giovanni, Darmora, Smita, Dassoulas, James, Dattagupta, Aparajita, Daubney, Thomas, Davey, Will, David, Claire, Davidek, Tomas, Davies, Merlin, 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Fakhrutdinov, Rinat, Falciano, Speranza, Falla, Rebecca Jane, Faltova, Jana, Fang, Yaquan, Fanti, Marcello, Farbin, Amir, Farilla, Addolorata, Farina, Christian, Farina, Edoardo Maria, Farooque, Trisha, Farrell, Steven, Farrington, Sinead, Farthouat, Philippe, Fassi, Farida, Fassnacht, Patrick, Fassouliotis, Dimitrios, Faucci Giannelli, Michele, Favareto, Andrea, Fawcett, William James, Fayard, Louis, Fedin, Oleg, Fedorko, Wojciech, Feigl, Simon, Feligioni, Lorenzo, Feng, Cunfeng, Feng, Eric, Feng, Haolu, Fenyuk, Alexander, Feremenga, Last, Fernandez Martinez, Patricia, Fernandez Perez, Sonia, Ferrando, James, Ferrari, Arnaud, Ferrari, Pamela, Ferrari, Roberto, Ferreira de Lima, Danilo Enoque, Ferrer, Antonio, Ferrere, Didier, Ferretti, Claudio, Fiedler, Frank, Filipčič, Andrej, Filipuzzi, Marco, Filthaut, Frank, Fincke-Keeler, Margret, Finelli, Kevin Daniel, Fiolhais, Miguel, Fiorini, Luca, Fischer, Adam, Fischer, Cora, Fischer, Julia, Fisher, Wade Cameron, Flaschel, Nils, Fleck, Ivor, Fleischmann, Philipp, Fletcher, Rob Roy MacGregor, Flick, Tobias, Flierl, Bernhard Matthias, Flores Castillo, Luis, Flowerdew, Michael, Forcolin, Giulio Tiziano, Formica, Andrea, Forti, Alessandra, Foster, Andrew Geoffrey, Fournier, Daniel, Fox, Harald, Fracchia, Silvia, Francavilla, Paolo, Franchini, Matteo, Franchino, Silvia, Francis, David, Franconi, Laura, Franklin, Melissa, Frate, Meghan, Fraternali, Marco, Freeborn, David, Fressard-Batraneanu, Silvia, Freund, Benjamin, Froidevaux, Daniel, Frost, James, Fukunaga, Chikara, Fullana Torregrosa, Esteban, Fusayasu, Takahiro, Fuster, Juan, Gabaldon, Carolina, Gabizon, Ofir, Gabrielli, Alessandro, Gabrielli, Andrea, Gach, Grzegorz, Gadatsch, Stefan, Gadomski, Szymon, Gagliardi, Guido, Gagnon, Louis Guillaume, Gagnon, Pauline, Galea, Cristina, Galhardo, Bruno, Gallas, Elizabeth, Gallop, Bruce, Gallus, Petr, Galster, Gorm Aske Gram Krohn, Gan, KK, Ganguly, Sanmay, Gao, Jun, Gao, Yanyan, Gao, Yongsheng, Garay Walls, Francisca, García, 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Gris, Philippe Luc Yves, Grivaz, Jean-Francois, Groh, Sabrina, Gross, Eilam, Grosse-Knetter, Joern, Grossi, Giulio Cornelio, Grout, Zara Jane, Guan, Liang, Guan, Wen, Guenther, Jaroslav, Guescini, Francesco, Guest, Daniel, Gueta, Orel, Gui, Bin, Guido, Elisa, Guillemin, Thibault, Guindon, Stefan, Gul, Umar, Gumpert, Christian, Guo, Jun, Guo, Wen, Guo, Yicheng, Gupta, Ruchi, Gupta, Shaun, Gustavino, Giuliano, Gutierrez, Phillip, Gutierrez Ortiz, Nicolas Gilberto, Gutschow, Christian, Guyot, Claude, Guzik, Marcin Pawel, Gwenlan, Claire, Gwilliam, Carl, Haas, Andy, Haber, Carl, Hadavand, Haleh Khani, Hadef, Asma, Hageböck, Stephan, Hagihara, Mutsuto, Hakobyan, Hrachya, Haleem, Mahsana, Haley, Joseph, Halladjian, Garabed, Hallewell, Gregory David, Hamacher, Klaus, Hamal, Petr, Hamano, Kenji, Hamilton, Andrew, Hamity, Guillermo Nicolas, Hamnett, Phillip George, Han, Liang, Han, Shuo, Hanagaki, Kazunori, Hanawa, Keita, Hance, Michael, Haney, Bijan, Hanke, Paul, Hansen, Jørgen Beck, Hansen, 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Hughes, Gareth, Huhtinen, Mika, Huo, Peng, Huseynov, Nazim, Huston, Joey, Huth, John, Iacobucci, Giuseppe, Iakovidis, Georgios, Ibragimov, Iskander, Iconomidou-Fayard, Lydia, Iengo, Paolo, Igonkina, Olga, Iizawa, Tomoya, Ikegami, Yoichi, Ikeno, Masahiro, Ilchenko, Yuriy, Iliadis, Dimitrios, Ilic, Nikolina, Introzzi, Gianluca, Ioannou, Pavlos, Iodice, Mauro, Iordanidou, Kalliopi, Ippolito, Valerio, Ishijima, Naoki, Ishino, Masaya, Ishitsuka, Masaki, Issever, Cigdem, Istin, Serhat, Ito, Fumiaki, Iturbe Ponce, Julia Mariana, Iuppa, Roberto, Iwasaki, Hiroyuki, Izen, Joseph, Izzo, Vincenzo, Jabbar, Samina, Jackson, Paul, Jain, Vivek, Jakobi, Katharina Bianca, Jakobs, Karl, Jakobsen, Sune, Jakoubek, Tomas, Jamin, David Olivier, Jana, Dilip, Jansky, Roland, Janssen, Jens, Janus, Michel, Janus, Piotr Andrzej, Jarlskog, Göran, Javadov, Namig, Javůrek, Tomáš, Javurkova, Martina, Jeanneau, Fabien, Jeanty, Laura, Jejelava, Juansher, Jelinskas, Adomas, Jenni, Peter, Jeske, Carl, Jézéquel, Stéphane, Ji, Haoshuang, Jia, Jiangyong, Jiang, Hai, Jiang, Yi, Jiang, Zihao, Jiggins, Stephen, Jimenez Pena, Javier, Jin, Shan, Jinaru, Adam, Jinnouchi, Osamu, Jivan, Harshna, Johansson, Per, Johns, Kenneth, Johnson, Christian, Johnson, William Joseph, Jon-And, Kerstin, Jones, Roger, Jones, Sarah, Jones, Tim, Jongmanns, Jan, Jorge, Pedro, Jovicevic, Jelena, Ju, Xiangyang, Juste Rozas, Aurelio, Köhler, Markus Konrad, Kaczmarska, Anna, Kado, Marumi, Kagan, Harris, Kagan, Michael, Kahn, Sebastien Jonathan, Kaji, Toshiaki, Kajomovitz, Enrique, Kalderon, Charles William, Kaluza, Adam, Kama, Sami, Kamenshchikov, Andrey, Kanaya, Naoko, Kaneti, Steven, Kanjir, Luka, Kantserov, Vadim, Kanzaki, Junichi, Kaplan, Benjamin, Kaplan, Laser Seymour, Kar, Deepak, Karakostas, Konstantinos, Karastathis, Nikolaos, Kareem, Mohammad Jawad, Karentzos, Efstathios, Karpov, Sergey, Karpova, Zoya, Karthik, Krishnaiyengar, Kartvelishvili, Vakhtang, Karyukhin, Andrey, Kasahara, Kota, Kashif, Lashkar, Kass, Richard, 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Neep, Thomas James, Negri, Andrea, Negrini, Matteo, Nektarijevic, Snezana, Nellist, Clara, Nelson, Andrew, Nelson, Michael Edward, Nemecek, Stanislav, Nemethy, Peter, Nepomuceno, Andre Asevedo, Nessi, Marzio, Neubauer, Mark, Neumann, Manuel, Neves, Ricardo, Newman, Paul, Ng, Tsz Yu, Nguyen Manh, Tuan, Nickerson, Richard, Nicolaidou, Rosy, Nielsen, Jason, Nikolaenko, Vladimir, Nikolic-Audit, Irena, Nikolopoulos, Konstantinos, Nilsen, Jon Kerr, Nilsson, Paul, Ninomiya, Yoichi, Nisati, Aleandro, Nishu, Nishu, Nisius, Richard, Nobe, Takuya, Noguchi, Yohei, Nomachi, Masaharu, Nomidis, Ioannis, Nomura, Marcelo Ayumu, Nooney, Tamsin, Nordberg, Markus, Norjoharuddeen, Nurfikri, Novgorodova, Olga, Nowak, Sebastian, Nozaki, Mitsuaki, Nozka, Libor, Ntekas, Konstantinos, Nurse, Emily, Nuti, Francesco, O'Neil, Dugan, O'Rourke, Abigail Alexandra, O'Shea, Val, Oakham, Gerald, Oberlack, Horst, Obermann, Theresa, Ocariz, Jose, Ochi, Atsuhiko, Ochoa, Ines, Ochoa-Ricoux, Juan Pedro, Oda, Susumu, Odaka, Shigeru, Ogren, Harold, Oh, Alexander, Oh, Seog, Ohm, Christian, Ohman, Henrik, Oide, Hideyuki, Okawa, Hideki, Okumura, Yasuyuki, Okuyama, Toyonobu, Olariu, Albert, Oleiro Seabra, Luis Filipe, Olivares Pino, Sebastian Andres, Oliveira Damazio, Denis, Olszewski, Andrzej, Olszowska, Jolanta, Onofre, António, Onogi, Kouta, Onyisi, Peter, Oreglia, Mark, Oren, Yona, Orestano, Domizia, Orlando, Nicola, Orr, Robert, Osculati, Bianca, Ospanov, Rustem, Otero y Garzon, Gustavo, Otono, Hidetoshi, Ouchrif, Mohamed, Ould-Saada, Farid, Ouraou, Ahmimed, Oussoren, Koen Pieter, Ouyang, Qun, Owen, Mark, Owen, Rhys Edward, Ozcan, Veysi Erkcan, Ozturk, Nurcan, Pachal, Katherine, Pacheco Pages, Andres, Pacheco Rodriguez, Laura, Padilla Aranda, Cristobal, Pagan Griso, Simone, Paganini, Michela, Paige, Frank, Pais, Preema, Palacino, Gabriel, Palazzo, Serena, Palestini, Sandro, Palka, Marek, Pallin, Dominique, Panagiotopoulou, Evgenia, Panagoulias, Ilias, Pandini, Carlo Enrico, Panduro Vazquez, William, Pani, Priscilla, Panitkin, Sergey, Pantea, Dan, Paolozzi, Lorenzo, Papadopoulou, Theodora, Papageorgiou, Konstantinos, Paramonov, Alexander, Paredes Hernandez, Daniela, Parker, Adam Jackson, Parker, Michael Andrew, Parker, Kerry Ann, Parodi, Fabrizio, Parsons, John, Parzefall, Ulrich, Pascuzzi, Vincent, Pasner, Jacob Martin, Pasqualucci, Enrico, Passaggio, Stefano, Pastore, Francesca, Pataraia, Sophio, Pater, Joleen, Pauly, Thilo, Pearce, James, Pearson, Benjamin, Pedersen, Lars Egholm, Pedraza Lopez, Sebastian, Pedro, Rute, Peleganchuk, Sergey, Penc, Ondrej, Peng, Cong, Peng, Haiping, Penwell, John, Peralva, Bernardo, Perego, Marta Maria, Perepelitsa, Dennis, Perini, Laura, Pernegger, Heinz, Perrella, Sabrina, Peschke, Richard, Peshekhonov, Vladimir, Peters, Krisztian, Peters, Yvonne, Petersen, Brian, Petersen, Troels, Petit, Elisabeth, Petridis, Andreas, Petridou, Chariclia, Petroff, Pierre, Petrolo, Emilio, Petrov, Mariyan, Petrucci, Fabrizio, Pettersson, Nora Emilia, Peyaud, Alan, Pezoa, Raquel, Phillips, Peter William, Piacquadio, Giacinto, Pianori, Elisabetta, Picazio, Attilio, Piccaro, Elisa, Pickering, Mark Andrew, Piegaia, Ricardo, Pilcher, James, Pilkington, Andrew, Pin, Arnaud Willy J, Pinamonti, Michele, Pinfold, James, Pirumov, Hayk, Pitt, Michael, Plazak, Lukas, Pleier, Marc-Andre, Pleskot, Vojtech, Plotnikova, Elena, Pluth, Daniel, Podberezko, Pavel, Poettgen, Ruth, Poggioli, Luc, Pohl, David-leon, Polesello, Giacomo, Poley, Anne-luise, Policicchio, Antonio, Polifka, Richard, Polini, Alessandro, Pollard, Christopher Samuel, Polychronakos, Venetios, Pommès, Kathy, Ponomarenko, Daniil, Pontecorvo, Ludovico, Pope, Bernard, Popeneciu, Gabriel Alexandru, Poppleton, Alan, Pospisil, Stanislav, Potamianos, Karolos, Potrap, Igor, Potter, Christina, Potter, Christopher, Poulard, Gilbert, Poveda, Joaquin, Pozo Astigarraga, Mikel Eukeni, Pralavorio, Pascal, Pranko, Aliaksandr, Prell, Soeren, Price, Darren, Price, Lawrence, Primavera, Margherita, Prince, Sebastien, Proklova, Nadezda, Prokofiev, Kirill, Prokoshin, Fedor, Protopopescu, Serban, Proudfoot, James, Przybycien, Mariusz, Puddu, Daniele, Puri, Akshat, Puzo, Patrick, Qian, Jianming, Qin, Gang, Qin, Yang, Quadt, Arnulf, Quayle, William, Queitsch-Maitland, Michaela, Quilty, Donnchadha, Raddum, Silje, Radeka, Veljko, Radescu, Voica, Radhakrishnan, Sooraj Krishnan, Radloff, Peter, Rados, Pere, Ragusa, Francesco, Rahal, Ghita, Raine, John Andrew, Rajagopalan, Srinivasan, Rangel-Smith, Camila, Ratti, Maria Giulia, Rauch, Daniel, Rauscher, Felix, Rave, Stefan, Ravenscroft, Thomas, Ravinovich, Ilia, Rawling, Jacob Henry, Raymond, Michel, Read, Alexander Lincoln, Readioff, Nathan Peter, Reale, Marilea, Rebuzzi, Daniela, Redelbach, Andreas, Redlinger, George, Reece, Ryan, Reed, Robert, Reeves, Kendall, Rehnisch, Laura, Reichert, Joseph, Reiss, Andreas, Rembser, Christoph, Ren, Huan, Rescigno, Marco, Resconi, Silvia, Resseguie, Elodie Deborah, Rettie, Sebastien, Reynolds, Elliot, Rezanova, Olga, Reznicek, Pavel, Rezvani, Reyhaneh, Richter, Robert, Richter, Stefan, Richter-Was, Elzbieta, Ricken, Oliver, Ridel, Melissa, Rieck, Patrick, Riegel, Christian Johann, Rieger, Julia, Rifki, Othmane, Rijssenbeek, Michael, Rimoldi, Adele, Rimoldi, Marco, Rinaldi, Lorenzo, Ristić, Branislav, Ritsch, Elmar, Riu, Imma, Rizatdinova, Flera, Rizvi, Eram, Rizzi, Chiara, Roberts, Rhys Thomas, Robertson, Steven, Robichaud-Veronneau, Andree, Robinson, Dave, Robinson, James, Robson, Aidan, Roda, Chiara, Rodina, Yulia, Rodriguez Perez, Andrea, Rodriguez Rodriguez, Daniel, Roe, Shaun, Rogan, Christopher Sean, Røhne, Ole, Roloff, Jennifer, Romaniouk, Anatoli, Romano, Marino, Romano Saez, Silvestre Marino, Romero Adam, Elena, Rompotis, Nikolaos, Ronzani, Manfredi, Roos, Lydia, Rosati, Stefano, Rosbach, Kilian, Rose, Peyton, Rosien, Nils-Arne, Rossetti, Valerio, Rossi, Elvira, Rossi, Leonardo Paolo, Rosten, Jonatan, Rosten, Rachel, Rotaru, Marina, Roth, Itamar, Rothberg, Joseph, Rousseau, David, Rozanov, Alexandre, Rozen, Yoram, Ruan, Xifeng, Rubbo, Francesco, Rühr, Frederik, Ruiz-Martinez, Aranzazu, Rurikova, Zuzana, Rusakovich, Nikolai, Ruschke, Alexander, Russell, Heather, Rutherfoord, John, Ruthmann, Nils, Ryabov, Yury, Rybar, Martin, Rybkin, Grigori, Ryu, Soo, Ryzhov, Andrey, Rzehorz, Gerhard Ferdinand, Saavedra, Aldo, Sabato, Gabriele, Sacerdoti, Sabrina, Sadrozinski, Hartmut, Sadykov, Renat, Safai Tehrani, Francesco, Saha, Puja, Sahinsoy, Merve, Saimpert, Matthias, Saito, Masahiko, Saito, Tomoyuki, Sakamoto, Hiroshi, Sakurai, Yuki, Salamanna, Giuseppe, Salazar Loyola, Javier Esteban, Salek, David, Sales De Bruin, Pedro Henrique, Salihagic, Denis, Salnikov, Andrei, Salt, José, Salvatore, Daniela, Salvatore, Pasquale Fabrizio, Salvucci, Antonio, Salzburger, Andreas, Sammel, Dirk, Sampsonidis, Dimitrios, Sánchez, Javier, Sanchez Martinez, Victoria, Sanchez Pineda, Arturo Rodolfo, Sandaker, Heidi, Sandbach, Ruth Laura, Sander, Christian Oliver, Sandhoff, Marisa, Sandoval, Carlos, 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Schoeffel, Laurent, Schoening, Andre, Schoenrock, Bradley Daniel, Schopf, Elisabeth, Schott, Matthias, Schouwenberg, Jeroen, Schovancova, Jaroslava, Schramm, Steven, Schuh, Natascha, Schulte, Alexandra, Schultens, Martin Johannes, Schultz-Coulon, Hans-Christian, Schulz, Holger, Schumacher, Markus, Schumm, Bruce, Schune, Philippe, Schwartzman, Ariel, Schwarz, Thomas Andrew, Schweiger, Hansdieter, Schwemling, Philippe, Schwienhorst, Reinhard, Schwindling, Jerome, Schwindt, Thomas, Sciandra, Andrea, Sciolla, Gabriella, Scuri, Fabrizio, Scutti, Federico, Searcy, Jacob, Seema, Pienpen, Seidel, Sally, Seiden, Abraham, Seixas, José, Sekhniaidze, Givi, Sekhon, Karishma, Sekula, Stephen, Semprini-Cesari, Nicola, Serfon, Cedric, Serin, Laurent, Serkin, Leonid, Sessa, Marco, Seuster, Rolf, Severini, Horst, Sfiligoj, Tina, Sforza, Federico, Sfyrla, Anna, Shabalina, Elizaveta, Shaikh, Nabila Wahab, Shan, Lianyou, Shang, Ruo-yu, Shank, James, Shapiro, Marjorie, Shatalov, Pavel, Shaw, Kate, Shaw, Savanna Marie, Shcherbakova, Anna, Shehu, Ciwake Yusufu, Shen, Yu-Ting, Sherwood, Peter, Shi, Liaoshan, Shimizu, Shima, Shimmin, Chase Owen, Shimojima, Makoto, Shirabe, Shohei, Shiyakova, Mariya, Shlomi, Jonathan, Shmeleva, Alevtina, Shoaleh Saadi, Diane, Shochet, Mel, Shojaii, Seyed Ruhollah, Shope, David Richard, Shrestha, Suyog, Shulga, Evgeny, Shupe, Michael, Sicho, Petr, Sickles, Anne Marie, Sidebo, Per Edvin, Sideras Haddad, Elias, Sidiropoulou, Ourania, Sidorov, Dmitri, Sidoti, Antonio, Siegert, Frank, Sijacki, Djordje, Silva, José, Silverstein, Samuel, Simak, Vladislav, Simic, Ljiljana, Simion, Stefan, Simioni, Eduard, Simmons, Brinick, Simon, Manuel, Sinervo, Pekka, Sinev, Nikolai, Sioli, Maximiliano, Siragusa, Giovanni, Siral, Ismet, Sivoklokov, Serguei, Sjölin, Jörgen, Skinner, Malcolm Bruce, Skubic, Patrick, Slater, Mark, Slavicek, Tomas, Slawinska, Magdalena, Sliwa, Krzysztof, Slovak, Radim, Smakhtin, Vladimir, Smart, Ben, Smiesko, Juraj, Smirnov, Nikita, Smirnov, Sergei, Smirnov, Yury, Smirnova, Lidia, Smirnova, Oxana, Smith, Joshua Wyatt, Smith, Matthew, Smith, Russell, Smizanska, Maria, Smolek, Karel, Snesarev, Andrei, Snyder, Ian Michael, Snyder, Scott, Sobie, Randall, Socher, Felix, Soffer, Abner, Soh, Dart-yin, Sokhrannyi, Grygorii, Solans Sanchez, Carlos, Solar, Michael, Soldatov, Evgeny, Soldevila, Urmila, Solodkov, Alexander, Soloshenko, Alexei, Solovyanov, Oleg, Solovyev, Victor, Sommer, Philip, Son, Hyungsuk, Song, Hong Ye, Sopczak, Andre, Sorin, Veronica, Sosa, David, Sotiropoulou, Calliope Louisa, Soualah, Rachik, Soukharev, Andrey, South, David, Sowden, Benjamin, Spagnolo, Stefania, Spalla, Margherita, Spangenberg, Martin, Spanò, Francesco, Sperlich, Dennis, Spettel, Fabian, Spieker, Thomas Malte, Spighi, Roberto, Spigo, Giancarlo, Spiller, Laurence Anthony, Spousta, Martin, St Denis, Richard Dante, Stabile, Alberto, Stamen, Rainer, Stamm, Soren, Stanecka, Ewa, Stanek, Robert, Stanescu, Cristian, Stanitzki, Marcel Michael, Stapnes, Steinar, Starchenko, Evgeny, Stark, Giordon, Stark, Jan, Stark, Simon Holm, Staroba, Pavel, Starovoitov, Pavel, Stärz, Steffen, Staszewski, Rafal, Steinberg, Peter, Stelzer, Bernd, Stelzer, Harald Joerg, Stelzer-Chilton, Oliver, Stenzel, Hasko, Stewart, Graeme, Stillings, Jan Andre, Stockton, Mark, Stoebe, Michael, Stoicea, Gabriel, Stolte, Philipp, Stonjek, Stefan, Stradling, Alden, Straessner, Arno, Stramaglia, Maria Elena, Strandberg, Jonas, Strandberg, Sara, Strandlie, Are, Strauss, Michael, Strizenec, Pavol, Ströhmer, Raimund, Strom, David, Stroynowski, Ryszard, Strubig, Antonia, Stucci, Stefania Antonia, Stugu, Bjarne, Styles, Nicholas Adam, Su, Dong, Su, Jun, Suchek, Stanislav, Sugaya, Yorihito, Suk, Michal, Sulin, Vladimir, Sultansoy, Saleh, Sumida, Toshi, Sun, Siyuan, Sun, Xiaohu, Suruliz, Kerim, Suster, Carl, Sutton, Mark, Suzuki, Shota, Svatos, Michal, Swiatlowski, Maximilian, Swift, Stewart Patrick, Sydorenko, Alexander, Sykora, Ivan, Sykora, Tomas, Ta, Duc, Tackmann, Kerstin, Taenzer, Joe, Taffard, Anyes, Tafirout, Reda, Taiblum, Nimrod, Takai, Helio, Takashima, Ryuichi, Takeshita, Tohru, Takubo, Yosuke, Talby, Mossadek, Talyshev, Alexey, Tanaka, Junichi, Tanaka, Masahiro, Tanaka, Reisaburo, Tanaka, Shuji, Tanioka, Ryo, Tannenwald, Benjamin Bordy, Tapia Araya, Sebastian, Tapprogge, Stefan, Tarem, Shlomit, Tartarelli, Giuseppe Francesco, Tas, Petr, Tasevsky, Marek, Tashiro, Takuya, Tassi, Enrico, Tavares Delgado, Ademar, Tayalati, Yahya, Taylor, Aaron, Taylor, Geoffrey, Taylor, Pierre Thor Elliot, Taylor, Wendy, Teixeira-Dias, Pedro, Temple, Darren, Ten Kate, Herman, Teng, Ping-Kun, Teoh, Jia Jian, Tepel, Fabian-Phillipp, Terada, Susumu, Terashi, Koji, Terron, Juan, Terzo, Stefano, Testa, Marianna, Teuscher, Richard, Theveneaux-Pelzer, Timothée, Thomas, Juergen, Thomas-Wilsker, Joshuha, Thompson, Paul, Thompson, Stan, Thomsen, Lotte Ansgaard, Thomson, Evelyn, Tibbetts, Mark James, Ticse Torres, Royer Edson, Tikhomirov, Vladimir, Tikhonov, Yury, 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Wagner, Wolfgang, Wahlberg, Hernan, Wahrmund, Sebastian, Wakabayashi, Jun, Walder, James, Walker, Rodney, Walkowiak, Wolfgang, Wallangen, Veronica, Wang, Chao, Wang, Chao, Wang, Fuquan, Wang, Haichen, Wang, Hulin, Wang, Jike, Wang, Jin, Wang, Qing, Wang, Rui, Wang, Song-Ming, Wang, Tingting, Wang, Wei, Wang, Wenxiao, Wang, Zirui, Wanotayaroj, Chaowaroj, Warburton, Andreas, Ward, Patricia, Wardrope, David Robert, Washbrook, Andrew, Watkins, Peter, Watson, Alan, Watson, Miriam, Watts, Gordon, Watts, Stephen, Waugh, Ben, Webb, Aaron Foley, Webb, Samuel, Weber, Michele, Weber, Stefan Wolf, Weber, Stephen, Webster, Jordan S, Weidberg, Anthony, Weinert, Benjamin, Weingarten, Jens, Weiser, Christian, Weits, Hartger, Wells, Phillippa, Wenaus, Torre, Wengler, Thorsten, Wenig, Siegfried, Wermes, Norbert, Werner, Michael David, Werner, Per, Wessels, Martin, Whalen, Kathleen, Whallon, Nikola Lazar, Wharton, Andrew Mark, White, Andrew, White, Martin, White, Ryan, Whiteson, Daniel, Wickens, Fred, Wiedenmann, Werner, Wielers, Monika, Wiglesworth, Craig, Wiik-Fuchs, Liv Antje Mari, Wildauer, Andreas, Wilk, Fabian, Wilkens, Henric George, Williams, Hugh, Williams, Sarah, Willis, Christopher, Willocq, Stephane, Wilson, John, Wingerter-Seez, Isabelle, Winklmeier, Frank, Winston, Oliver James, Winter, Benedict Tobias, Wittgen, Matthias, Wobisch, Markus, Wolf, Tim Michael Heinz, Wolff, Robert, Wolter, Marcin Wladyslaw, Wolters, Helmut, Worm, Steven, Wosiek, Barbara, Wotschack, Jorg, Woudstra, Martin, Wozniak, Krzysztof, Wu, Miles, Wu, Sau Lan, Wu, Xin, Wu, Yusheng, Wyatt, Terry Richard, Wynne, Benjamin, Xella, Stefania, Xi, Zhaoxu, Xia, Ligang, Xu, Da, Xu, Lailin, Yabsley, Bruce, Yacoob, Sahal, Yamaguchi, Daiki, Yamaguchi, Yohei, Yamamoto, Akira, Yamamoto, Shimpei, Yamanaka, Takashi, Yamauchi, Katsuya, Yamazaki, Yuji, Yan, Zhen, Yang, Haijun, Yang, Hongtao, Yang, Yi, Yang, Zongchang, Yao, Weiming, Yap, Yee Chinn, Yasu, Yoshiji, Yatsenko, Elena, Yau Wong, Kaven Henry, Ye, Jingbo, Ye, Shuwei, Yeletskikh, Ivan, Yigitbasi, Efe, Yildirim, Eda, Yorita, Kohei, Yoshihara, Keisuke, Young, Charles, Young, Christopher John, Youssef, Saul, Yu, David Ren-Hwa, Yu, Jaehoon, Yu, Jie, Yuan, Li, Yuen, Stephanie P, Yusuff, Imran, Zabinski, Bartlomiej, Zacharis, Georgios, Zaidan, Remi, Zaitsev, Alexander, Zakharchuk, Nataliia, Zalieckas, Justas, Zaman, Aungshuman, Zambito, Stefano, Zanzi, Daniele, Zeitnitz, Christian, Zeman, Martin, Zemla, Andrzej, Zeng, Jian Cong, Zeng, Qi, Zenin, Oleg, Ženiš, Tibor, Zerwas, Dirk, Zhang, Dongliang, Zhang, Fangzhou, Zhang, Guangyi, Zhang, Huijun, Zhang, Jinlong, Zhang, Lei, Zhang, Liqing, Zhang, Matt, Zhang, Rui, Zhang, Ruiqi, Zhang, Xueyao, Zhang, Yu, Zhang, Zhiqing, Zhao, Xiandong, Zhao, Yongke, Zhao, Zhengguo, Zhemchugov, Alexey, Zhong, Jiahang, Zhou, Bing, Zhou, Chen, Zhou, Li, Zhou, Maosen, Zhou, Mingliang, Zhou, Ning, Zhu, Cheng Guang, Zhu, Hongbo, Zhu, Junjie, Zhu, Yingchun, Zhuang, Xuai, Zhukov, Konstantin, Zibell, Andre, Zieminska, Daria, Zimine, Nikolai, Zimmermann, Christoph, Zimmermann, Stephanie, Zinonos, Zinonas, Zinser, Markus, Ziolkowski, Michael, Živković, Lidija, Zobernig, Georg, Zoccoli, Antonio, Zou, Rui, zur Nedden, Martin, Zwalinski, Lukasz“…Light-by-light scattering ($\gamma\gamma\rightarrow\gamma\gamma$) is a quantum-mechanical process that is forbidden in the classical theory of electrodynamics. …”
Publicado 2017
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4416por Khan, Bilal Ahmad, Hamdani, Syeda Shamila, Khalid, Muhammad, Ashfaq, Muhammad, Munawar, Khurram Shahzad, Tahir, Muhammad Nawaz, Braga, Ataualpa A. C., Shawky, Ahmed M., Alqahtani, Alaa M., Abourehab, Mohammed A. S., Gabr, Gamal A., Ibrahim, Mahmoud A. A., Sidhom, Peter A.“…Experimental findings were confirmed afterwards by executing a Hirshfeld surface (HS) analysis and quantum mechanical computations. The HS analysis showed the role of the π⋯π stacking interactions in PESMP. …”
Publicado 2023
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4417por Nandi, Apurba, Laude, Gabriel, Khire, Subodh S., Gurav, Nalini D., Qu, Chen, Conte, Riccardo, Yu, Qi, Li, Shuhang, Houston, Paul L., Gadre, Shridhar R., Richardson, Jeremy O., Evangelista, Francesco A., Bowman, Joel M.“…An accurate theoretical description is challenging owing to the need to develop a high-level potential energy surface (PES) and then to simulate quantum-mechanical tunneling on this PES in full dimensionality. …”
Publicado 2023
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4418por Morado, João, Mortenson, Paul N., Nissink, J. Willem M., Essex, Jonathan W., Skylaris, Chris-Kriton“…To benchmark the performance of each molecular model, we evaluated their energetic, geometric, and sampling accuracies relative to quantum-mechanical data. This benchmark involved conformational analysis both in the gas phase and chloroform solution. …”
Publicado 2023
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4419por Van Speybroeck, Veronique“…Methods are needed that enable (i) building structural models for realistic crystal particles having mesoscale dimensions with isolated defects, correlated nanoregions, mesoporosity, internal and external surfaces; (ii) the evaluation of interatomic forces with quantum mechanical accuracy albeit at much lower computational cost than the currently used density functional theory methods and (iii) derivation of the kinetics of phenomena taking place in a multi-length–time scale window to obtain an overall view of the dynamics of the process. …”
Publicado 2023
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4420por Zander, Edgar, Bresien, Jonas, Zhivonitko, Vladimir V., Fessler, Johannes, Villinger, Alexander, Michalik, Dirk, Schulz, Axel“…In addition to the synthesis of P-centered tetraradicals, the comparison with other known tetraradicals as well as biradicals is described on the basis of quantum mechanical calculations with respect to its multireference character, coupling of radical electrons, and aromaticity. …”
Publicado 2023
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