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Ab initio Potential Energy Curve for the Ground State of Beryllium Dimer.
Lesiuk M, Przybytek M, Balcerzak JG, Musiał M, Moszynski R. Lesiuk M, et al. J Chem Theory Comput. 2019 Apr 9;15(4):2470-2480. doi: 10.1021/acs.jctc.8b00845. Epub 2019 Mar 13. J Chem Theory Comput. 2019. PMID: 30821965
Influence of the finite nuclear mass corrections (post-Born-Oppenheimer effects) turns out to be completely negligible for this system. The predicted well-depth ( D(e) = 934.6 2.5 cm(-1)) and the dissociation energy ( D(0) = 807.7 cm(-1)) are in a very good agreem …
Influence of the finite nuclear mass corrections (post-Born-Oppenheimer effects) turns out to be completely negligible for this system. The …
Predictive performance of multi-model ensemble forecasts of COVID-19 across European nations.
Sherratt K, Gruson H, Grah R, Johnson H, Niehus R, Prasse B, Sandmann F, Deuschel J, Wolffram D, Abbott S, Ullrich A, Gibson G, Ray EL, Reich NG, Sheldon D, Wang Y, Wattanachit N, Wang L, Trnka J, Obozinski G, Sun T, Thanou D, Pottier L, Krymova E, Meinke JH, Barbarossa MV, Leithauser N, Mohring J, Schneider J, Wlazlo J, Fuhrmann J, Lange B, Rodiah I, Baccam P, Gurung H, Stage S, Suchoski B, Budzinski J, Walraven R, Villanueva I, Tucek V, Smid M, Zajicek M, Perez Alvarez C, Reina B, Bosse NI, Meakin SR, Castro L, Fairchild G, Michaud I, Osthus D, Alaimo Di Loro P, Maruotti A, Eclerova V, Kraus A, Kraus D, Pribylova L, Dimitris B, Li ML, Saksham S, Dehning J, Mohr S, Priesemann V, Redlarski G, Bejar B, Ardenghi G, Parolini N, Ziarelli G, Bock W, Heyder S, Hotz T, Singh DE, Guzman-Merino M, Aznarte JL, Morina D, Alonso S, Alvarez E, Lopez D, Prats C, Burgard JP, Rodloff A, Zimmermann T, Kuhlmann A, Zibert J, Pennoni F, Divino F, Catala M, Lovison G, Giudici P, Tarantino B, Bartolucci F, Jona Lasinio G, Mingione M, Farcomeni A, Srivastava A, Montero-Manso P, Adiga A, Hurt B, Lewis B, Marathe M, Porebski P, Venkatramanan S, Bartczuk RP, Dreger F, Gambin A, Gogolewski K, Gruziel-Slomka… See abstract for full author list ➔ Sherratt K, et al. Elife. 2023 Apr 21;12:e81916. doi: 10.7554/eLife.81916. Elife. 2023. PMID: 37083521 Free PMC article.
.: OAC-1916805, NSF Expeditions in Computing Grant CCF-1918656, CCF-1917819, NSF RAPID CNS-2028004, NSF RAPID OAC-2027541, US Centers for Disease Control and Prevention 75D30119C05935, a grant from Google, University of Virginia Strategic Investment Fund award number SIF160, Defe …
.: OAC-1916805, NSF Expeditions in Computing Grant CCF-1918656, CCF-1917819, NSF RAPID CNS-2028004, NSF RAPID OAC-2027541, US Centers for Di …
Combined pretrauma scopolamine and phencyclidine attenuate posttraumatic increased sensitivity to delayed secondary ischemia.
Jenkins LW, Lyeth BG, Lewelt W, Moszynski K, Dewitt DS, Balster RL, Miller LP, Clifton GL, Young HF, Hayes RL. Jenkins LW, et al. J Neurotrauma. 1988;5(4):275-87. doi: 10.1089/neu.1988.5.275. J Neurotrauma. 1988. PMID: 2854856
Combined muscarinic receptor and N-methyl-D-aspartate (NMDA) receptor coupled ion channel blockade given and present during the mild TBI statistically attenuated this enhanced secondary ischemic CA1 neuronal death and thus posttraumatic increased ischemic vulnerability. .. …
Combined muscarinic receptor and N-methyl-D-aspartate (NMDA) receptor coupled ion channel blockade given and present during the mild …
Weak intermolecular interactions in gas-phase nuclear magnetic resonance.
Garbacz P, Piszczatowski K, Jackowski K, Moszynski R, Jaszuński M. Garbacz P, et al. J Chem Phys. 2011 Aug 28;135(8):084310. doi: 10.1063/1.3624658. J Chem Phys. 2011. PMID: 21895188
Best agreement of the results is obtained when the bulk susceptibility correction in rare gas solvents is evaluated from the analysis of the He-rare gas interactions, and when the shielding of deuterium in D(2)-rare gas systems is considered....
Best agreement of the results is obtained when the bulk susceptibility correction in rare gas solvents is evaluated from the analysis of the …
Theoretical spectroscopy of the calcium dimer in the A 1Sigma(u)+, c3Pi(u), and a3Sigma(u)+ manifolds: an ab initio nonadiabatic treatment.
Bussery-Honvault B, Launay JM, Korona T, Moszynski R. Bussery-Honvault B, et al. J Chem Phys. 2006 Sep 21;125(11):114315. doi: 10.1063/1.2222348. J Chem Phys. 2006. PMID: 16999482
This theory was applied in the nearly exact nonadiabatic calculations of energy levels, line positions, and intensities of the calcium dimer in the A (1)Sigma(u) (+)(1 (1)S+1 (1)D), c (3)Pi(u)(1 (3)P+1 (1)S), and a (3)Sigma(u) (+)(1 (3)P+1 (1)S) manifolds of states. ...Our …
This theory was applied in the nearly exact nonadiabatic calculations of energy levels, line positions, and intensities of the calcium dimer …
Rovibrational dynamics of the strontium molecule in the A(1)Σ(u)+, c(3)Π(u), and a(3)Σ(u)+ manifold from state-of-the-art ab initio calculations.
Skomorowski W, Pawłowski F, Koch CP, Moszynski R. Skomorowski W, et al. J Chem Phys. 2012 May 21;136(19):194306. doi: 10.1063/1.4713939. J Chem Phys. 2012. PMID: 22612094
Stein, H. Knockel, and E. Tiemann, Eur. Phys. J. D 64, 227 (2011)]. The computed ab initio points were fitted to physically sound analytical expressions, and used in converged coupled channel calculations of the rovibrational energy levels in the A+c+a manifold and line st …
Stein, H. Knockel, and E. Tiemann, Eur. Phys. J. D 64, 227 (2011)]. The computed ab initio points were fitted to physically sound ana …