#density_functional_theory search results
#PRBTopDownload: Accelerating finite-temperature #Kohn-Sham #density_functional_theory with #deep_neural_networks J. A. Ellis, L. Fiedler et al., Phys. Rev. B 104, 035120 – Published 8 July 2021 #OpenAccess #physics @APSPhysics #condmat Article: go.aps.org/3wQg4Ib
PRB Editors' Suggestion: Phase transitions of #zirconia: #Machine_learned force fields beyond #density_functional_theory P. Liu, C. Verdi, F. Karsai, and G. Kresse Phys. Rev. B 105, L060102 #PRBLetter #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3gWdiM1
PRB Editors' Suggestion: #Spin_current #density_functional_theory of #Weyl_semimetals Filippo Bodo, Jacques K. Desmarais, and Alessandro Erba Phys. Rev. B 105, 125108 #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3CSLVwB
PRB Editors' Suggestion: #Polarons free from many-body self-interaction in #density_functional_theory Stefano Falletta and Alfredo Pasquarello Phys. Rev. B 106, 125119 #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3RUsKJn
#mdpicondensedmatter Temperature and Impurity Induced Stabilization of Cubic HfV2 Laves Phase mdpi.com/2410-3896/4/3/… #intermetallic compounds; #density_functional_theory; #temperature; #impurities; #electronic structure; #thermoelasticity; #entropy
📢Check: A Combined Extended #X_ray_Absorption Fine Structure #Spectroscopy and #Density_Functional_Theory Study of #Americium vs. #Yttrium #Adsorption on #Corundum (α–Al2O3) #mdpi #OpenAccess #minerals @MDPIEnvironment @MDPIEngineering 👉mdpi.com/2075-163X/12/1…
PRB Editors' Suggestion: Combined surface #x_ray_diffraction and #density_functional_theory study of the #germanene/Al(111)-(√7×√7)R19.1∘ structure K. Zhang, M.-C. Hanf et al., Phys. Rev. B 106, 045412 #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3aOQ4HZ
PRB Editors' Suggestion: Conditional probability #density_functional_theory Ryan Pederson, Jielun Chen (陈捷伦), Steven R. White, and Kieron Burke Phys. Rev. B 105, 245138 #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3yvvDct
Read the Editor's choice paper in #MDPICrystals: "A New Zero-Dimensional (CsK2)BiCl6 Metal Halide: Boosting Emission via B-Site Mn-Doping " by Jie Wu. 👉You can read it here: mdpi.com/2073-4352/12/1… #zero_dimensional #density_functional_theory #Mn_doping
Optimized Structure, in Silico Interaction and Molecular Docking Analysis of Two Benzimidazole-2-Thione Derivatives bit.ly/3D5OSdf #Crystal_voids #Density_Functional_Theory #Hirshfeld_surface #Interaction_energy #Mulliken_charges #Molecular_orbital_energy
🍒2022 Notable Papers Related to #Gas_Processing 🍓Views 1912 Citations 16 #Density_Functional_Theory Study of B, N, and Si Doped Penta-Graphene as the Potential #Gas_Sensors for #NH3_Detection 🌻mdpi.com/1440412 by Huihui Xiong, Haihui Zhang
Modelling Nonequilibrium Nanoscale Junctions with Steady-state Density Functional Theory (DFT) statnano.com/news/69821 #Nonequilibrium #Nanoscale #Density_Functional_Theory #DFT #NUS #scientists #nanoscale_electronic_devices #StatNano #NBIC #nanotechnology
🍒2022 Notable Papers Related to #Gas_Processing 🍓Views 1912 Citations 16 #Density_Functional_Theory Study of B, N, and Si Doped Penta-Graphene as the Potential #Gas_Sensors for #NH3_Detection 🌻mdpi.com/1440412 by Huihui Xiong, Haihui Zhang
Read the Editor's choice paper in #MDPICrystals: "A New Zero-Dimensional (CsK2)BiCl6 Metal Halide: Boosting Emission via B-Site Mn-Doping " by Jie Wu. 👉You can read it here: mdpi.com/2073-4352/12/1… #zero_dimensional #density_functional_theory #Mn_doping
📢Check: A Combined Extended #X_ray_Absorption Fine Structure #Spectroscopy and #Density_Functional_Theory Study of #Americium vs. #Yttrium #Adsorption on #Corundum (α–Al2O3) #mdpi #OpenAccess #minerals @MDPIEnvironment @MDPIEngineering 👉mdpi.com/2075-163X/12/1…
PRB Editors' Suggestion: #Polarons free from many-body self-interaction in #density_functional_theory Stefano Falletta and Alfredo Pasquarello Phys. Rev. B 106, 125119 #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3RUsKJn
PRB Editors' Suggestion: Combined surface #x_ray_diffraction and #density_functional_theory study of the #germanene/Al(111)-(√7×√7)R19.1∘ structure K. Zhang, M.-C. Hanf et al., Phys. Rev. B 106, 045412 #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3aOQ4HZ
PRB Editors' Suggestion: Conditional probability #density_functional_theory Ryan Pederson, Jielun Chen (陈捷伦), Steven R. White, and Kieron Burke Phys. Rev. B 105, 245138 #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3yvvDct
Optimized Structure, in Silico Interaction and Molecular Docking Analysis of Two Benzimidazole-2-Thione Derivatives bit.ly/3D5OSdf #Crystal_voids #Density_Functional_Theory #Hirshfeld_surface #Interaction_energy #Mulliken_charges #Molecular_orbital_energy
PRB Editors' Suggestion: #Spin_current #density_functional_theory of #Weyl_semimetals Filippo Bodo, Jacques K. Desmarais, and Alessandro Erba Phys. Rev. B 105, 125108 #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3CSLVwB
#mdpicondensedmatter Temperature and Impurity Induced Stabilization of Cubic HfV2 Laves Phase mdpi.com/2410-3896/4/3/… #intermetallic compounds; #density_functional_theory; #temperature; #impurities; #electronic structure; #thermoelasticity; #entropy
#PRBTopDownload: Accelerating finite-temperature #Kohn-Sham #density_functional_theory with #deep_neural_networks J. A. Ellis, L. Fiedler et al., Phys. Rev. B 104, 035120 – Published 8 July 2021 #OpenAccess #physics @APSPhysics #condmat Article: go.aps.org/3wQg4Ib
PRB Editors' Suggestion: Phase transitions of #zirconia: #Machine_learned force fields beyond #density_functional_theory P. Liu, C. Verdi, F. Karsai, and G. Kresse Phys. Rev. B 105, L060102 #PRBLetter #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3gWdiM1
PRB Editors' Suggestion: #Polarons free from many-body self-interaction in #density_functional_theory Stefano Falletta and Alfredo Pasquarello Phys. Rev. B 106, 125119 #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3RUsKJn
PRB Editors' Suggestion: #Spin_current #density_functional_theory of #Weyl_semimetals Filippo Bodo, Jacques K. Desmarais, and Alessandro Erba Phys. Rev. B 105, 125108 #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3CSLVwB
PRB Editors' Suggestion: Combined surface #x_ray_diffraction and #density_functional_theory study of the #germanene/Al(111)-(√7×√7)R19.1∘ structure K. Zhang, M.-C. Hanf et al., Phys. Rev. B 106, 045412 #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3aOQ4HZ
📢Check: A Combined Extended #X_ray_Absorption Fine Structure #Spectroscopy and #Density_Functional_Theory Study of #Americium vs. #Yttrium #Adsorption on #Corundum (α–Al2O3) #mdpi #OpenAccess #minerals @MDPIEnvironment @MDPIEngineering 👉mdpi.com/2075-163X/12/1…
PRB Editors' Suggestion: Conditional probability #density_functional_theory Ryan Pederson, Jielun Chen (陈捷伦), Steven R. White, and Kieron Burke Phys. Rev. B 105, 245138 #physics #condmat #EdSugg @APSPhysics Article: go.aps.org/3yvvDct
Optimized Structure, in Silico Interaction and Molecular Docking Analysis of Two Benzimidazole-2-Thione Derivatives bit.ly/3D5OSdf #Crystal_voids #Density_Functional_Theory #Hirshfeld_surface #Interaction_energy #Mulliken_charges #Molecular_orbital_energy
Read the Editor's choice paper in #MDPICrystals: "A New Zero-Dimensional (CsK2)BiCl6 Metal Halide: Boosting Emission via B-Site Mn-Doping " by Jie Wu. 👉You can read it here: mdpi.com/2073-4352/12/1… #zero_dimensional #density_functional_theory #Mn_doping
#mdpicondensedmatter Temperature and Impurity Induced Stabilization of Cubic HfV2 Laves Phase mdpi.com/2410-3896/4/3/… #intermetallic compounds; #density_functional_theory; #temperature; #impurities; #electronic structure; #thermoelasticity; #entropy
🍒2022 Notable Papers Related to #Gas_Processing 🍓Views 1912 Citations 16 #Density_Functional_Theory Study of B, N, and Si Doped Penta-Graphene as the Potential #Gas_Sensors for #NH3_Detection 🌻mdpi.com/1440412 by Huihui Xiong, Haihui Zhang
Modelling Nonequilibrium Nanoscale Junctions with Steady-state Density Functional Theory (DFT) statnano.com/news/69821 #Nonequilibrium #Nanoscale #Density_Functional_Theory #DFT #NUS #scientists #nanoscale_electronic_devices #StatNano #NBIC #nanotechnology
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