Authors: Gao, Ting, Li, Hongzhi, Li, Wenze, Li, Lin, Fang, Chao, Li, Hui, Hu, LiHong, Lu, Yinghua, Su, Zhong-Min
Subject Terms: Non-covalent interactions, Density functional theory, Machine learning correction, Computational accuracy, Feature selection
Relation: http://www.jcheminf.com/content/8/1/24
Availability: http://www.jcheminf.com/content/8/1/24
Authors: McCammon, Catherine, Caracas, Razvan, Glazyrin, Konstantin, Potapkin, Vasily, Kantor, Anastasia, Sinmyo, Ryosuke, Prescher, Clemens, Kupenko, Ilya, Chumakov, Aleksandr, Dubrovinsky, Leonid
Subject Terms: Elasticity, Perovskite, Nuclear resonance, Sound velocity, Lower mantle, Density functional theory
Availability: http://www.progearthplanetsci.com/content/3/1/10
Authors: Kurgat, Caren, Kibet, Joshua, Cheplogoi, Peter
Subject Terms: Alkaloid, Bond dissociation energy, Toxicology, Density functional theory
Availability: http://journal.chemistrycentral.com/content/10/1/43
Subject Terms: Hydrogen sulfide (H2S), Single-wall carbon nanotube (SWCNT), Adsorption energy, Density functional theory (DFT)
Relation: http://www.inl-journal.com/content/3/1/7
Availability: http://www.inl-journal.com/content/3/1/7
Authors: Choi, Chang, Heo, Jiyoung, Kim, Nam
Subject Terms: Density functional theory, Crown ether, Continuum solvation model, Binding selectivity
Availability: http://journal.chemistrycentral.com/content/6/1/84
Authors: Fritsch, Daniel, Morgan, Benjamin, Walsh, Aron
Subject Terms: Density functional theory, Hybrid functionals, Semiconducting oxides, Dielectric functions
Availability: http://www.nanoscalereslett.com/content/12/1/19
Authors: Karthikeyan, Muthukumarasamy, Vyas, Renu
Subject Terms: Chemoinformatics, Supplementary data, Organic reaction modeling, Density functional theory, Text mining, Data mining
Relation: http://www.jcheminf.com/content/8/1/73
Availability: http://www.jcheminf.com/content/8/1/73
Authors: Ali, Amgad, Hashim, Abdul
Subject Terms: Molecular orbital (MO), Graphene oxide, Spray pyrolysis, Zinc oxide, Density functional theory, Nanostructure
Availability: http://www.nanoscalereslett.com/content/11/1/246
Authors: Barrett, Christopher, Carino, Ricolindo
Subject Terms: ICME, Molecular dynamics, Density functional theory
Relation: http://www.immijournal.com/content/5/1/9
Availability: http://www.immijournal.com/content/5/1/9
Authors: Rahman, Adhip, Ali, Mohammad, Shawan, Mohammad, Sarwar, Mohammed, Khan, Mohammad, Halim, Mohammad
Subject Terms: Alzheimer’s disease, Computer aided drug design, Density functional theory, Molecular docking, Nonbonding interactions, Halogenation
Availability: http://www.springerplus.com/content/5/1/1346
Authors: Frisenda, Riccardo, Parlato, Loredana, Barra, Mario, van der Zant, Herre, Cassinese, Antonio
Subject Terms: Perylene-diimide molecules, Single molecule, Break junctions, Conductance, Density functional theory
Availability: http://www.nanoscalereslett.com/content/10/1/305
Authors: Ali, Amgad, Hashim, Abdul
Subject Terms: Density functional theory, Graphene oxide, Atomic layer deposition, Zinc oxide, Acetylacetonate, Nanostructure
Availability: http://www.nanoscalereslett.com/content/10/1/299
Subject Terms: Ab initio, Density functional theory, Bilayers, Phosphorus in silicon
Availability: http://www.nanoscalereslett.com/content/9/1/443
Authors: Afshar, Mahdi, Babaei, Mahboobeh, Kordbacheh, Amir
Subject Terms: Carbon cluster, Density functional theory, Nanomagnetism
Relation: http://www.jtaphys.com/content/7/1/59
Availability: http://www.jtaphys.com/content/7/1/59
Authors: Tian, Zhi-xue, Uozumi, Akifumi, Hamada, Ikutaro, Yanagisawa, Susumu, Kizaki, Hidetoshi, Inagaki, Kouji, Morikawa, Yoshitada
Subject Terms: Perovskite, LaFeO3, Palladium, Density functional theory, Surface segregation
Availability: http://www.nanoscalereslett.com/content/8/1/203
Subject Terms: Density functional theory, Valley splitting, δ-Doped layers, Phosphorus in silicon, Basis sets, 73.22.-f, 31.15.ae, 71.15.Mb
Availability: http://www.nanoscalereslett.com/content/8/1/111
Authors: Pashangpour, Mansoureh, Ghaffari, Vahid
Subject Terms: Density functional theory, Graphane, Wannier function, Quantum transport, 71.15.Mb, 73.22.Pr, 72.80.Vp
Relation: http://www.jtaphys.com/content/7/1/9
Availability: http://www.jtaphys.com/content/7/1/9
Authors: Sharifzadeh, Homa Sadat, Sharifzadeh, Sima Sadat, Kanjouri, Faramarz, Esmailian, Amirhosein
Subject Terms: Elastic properties, Density functional theory, First principles calculations
Relation: http://www.jtaphys.com/content/7/1/16
Availability: http://www.jtaphys.com/content/7/1/16
Authors: Akalezi, Chris O, Enenebaku, Conrad K, Oguzie, Emeka E
Subject Terms: Coffee senna, Corrosion inhibition, Biomass extract, Mild steel, Density functional theory
Relation: http://www.industchem.com/content/3/1/13
Availability: http://www.industchem.com/content/3/1/13
Subject Terms: Spherical jellium cluster, Time-dependent density functional theory, Dynamic screening, Photoemission
Availability: http://www.nanoscalereslett.com/content/7/1/447