Vyzkoušejte nový nástroj s podporou AI
Summon Research Assistant
BETA
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations
Kutzner, Carsten, Páll, Szilárd, Fechner, Martin, Esztermann, Ansgar, de Groot, Bert L., Grubmüller, Helmut
Published in Journal of computational chemistry (05.10.2015)
Published in Journal of computational chemistry (05.10.2015)
Get full text
Journal Article
Reactive liquid-liquid test system ZnSO4/D2EHPA: Equilibrium, thermochemical, structural, and spectroscopic insights from experiments and density functional theory
Pereira, Alexandre Moni, Silva, Lucas Andrade, Correia, Julio Cesar Guedes, Carauta, Alexandre Nelson Martiniano, Guimarães, Alexandre Silva, Mansur, Marcelo Borges
Published in Hydrometallurgy (01.12.2021)
Published in Hydrometallurgy (01.12.2021)
Get full text
Journal Article
Predicting graph energy and entropy analysis of pent-heptagonal nanomaterials: Insights from regression models using generalized reverse degree-sum topological indices
Greeni, A. Berin, Kalaam, A.R. Abul, Arockiaraj, Micheal
Published in Materials today communications (01.12.2024)
Published in Materials today communications (01.12.2024)
Get full text
Journal Article
Divalent pseudoatoms for modeling Si(100) surfaces
Gamoke, Benjamin C., Das, Ujjal, Hratchian, Hrant P., Raghavachari, Krishnan
Published in The Journal of chemical physics (28.10.2013)
Published in The Journal of chemical physics (28.10.2013)
Get full text
Journal Article
Screening performance of methane activation over atomically dispersed metal catalysts on defective boron nitride monolayers: A density functional theory study
Cao, Xiao-Ming, Zhou, Haijin, Zhao, Liyang, Chen, Xuning, Hu, Peijun
Published in Chinese chemical letters (01.06.2021)
Published in Chinese chemical letters (01.06.2021)
Get full text
Journal Article
Achieving band convergence by tuning the bonding ionicity in n‐type Mg 3 Sb 2
Sun, Xin, Li, Xin, Yang, Jiong, Xi, Jinyang, Nelson, Ryky, Ertural, Christina, Dronskowski, Richard, Liu, Weishu, Snyder, Gerald J., Singh, David J., Zhang, Wenqing
Published in Journal of computational chemistry (05.07.2019)
Published in Journal of computational chemistry (05.07.2019)
Get full text
Journal Article
Intractability of Electronic Structure in a Fixed Basis
O’Gorman, Bryan, Irani, Sandy, Whitfield, James, Fefferman, Bill
Published in PRX quantum (02.05.2022)
Published in PRX quantum (02.05.2022)
Get full text
Journal Article