-
1
-
-
36849097674
-
New model potential for pseudopotential calculations
-
Simons, G. New Model Potential for Pseudopotential Calculations. The Journal of Chemical Physics 55, 756-761 (1971).
-
(1971)
The Journal of Chemical Physics
, vol.55
, pp. 756-761
-
-
Simons, G.1
-
2
-
-
0038158185
-
Pauli-force model potential for solids
-
Simons, G., Bloch, A. Pauli-Force Model Potential for Solids. Phys. Rev. B 7, 2754-2761 (1973).
-
(1973)
Phys. Rev. B
, vol.7
, pp. 2754-2761
-
-
Simons, G.1
Bloch, A.2
-
5
-
-
0000901192
-
Quantum-defect theory of heats of formation and structural transition energies of liquid and solid simple metal alloys and compounds
-
Chelikowsky, J. R., Phillips, J. C. Quantum-defect theory of heats of formation and structural transition energies of liquid and solid simple metal alloys and compounds. Phys. Rev. B 17, 2453-2477 (1978).
-
(1978)
Phys. Rev. B
, vol.17
, pp. 2453-2477
-
-
Chelikowsky, J.R.1
Phillips, J.C.2
-
6
-
-
20444434288
-
Pseudopotentials and crystal structure
-
In O'Keeffe & Navrotsky, A. (eds.) Elsevier Science
-
Cohen, M. L. Pseudopotentials and Crystal Structure. In O'Keeffe & Navrotsky, A. (eds.) Structure and Bonding in Crystals I 25-48 (Elsevier Science, 1981).
-
(1981)
Structure and Bonding in Crystals i
, pp. 25-48
-
-
Cohen, M.L.1
-
7
-
-
33644590557
-
Quantum-defect orbital radii and the structural chemistry of simple solids
-
In O'Keeffe & Navrotsky, A. (eds.) Elsevier Science
-
Bloch, A. N., Schatteman, G. C. Quantum-Defect Orbital Radii and the Structural Chemistry of Simple Solids. In O'Keeffe & Navrotsky, A. (eds.) Structure and Bonding in Crystals I 49-71 (Elsevier Science, 1981).
-
(1981)
Structure and Bonding in Crystals i
, pp. 49-71
-
-
Bloch, A.N.1
Schatteman, G.C.2
-
8
-
-
84940020618
-
Quantum theory and crystal chemistry
-
In O'Keeffe & Navrotsky, A. (eds.) Elsevier Science
-
Phillips, J. C. Quantum Theory and Crystal Chemistry. In O'Keeffe & Navrotsky, A. (eds.) Structure and Bonding in Crystals I 13-24 (Elsevier Science, 1981).
-
(1981)
Structure and Bonding in Crystals i
, pp. 13-24
-
-
Phillips, J.C.1
-
10
-
-
84944648082
-
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
-
Shannon, R. D. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallographica Section A 32, 751-767 (1976).
-
(1976)
Acta Crystallographica Section A
, vol.32
, pp. 751-767
-
-
Shannon, R.D.1
-
12
-
-
0020003825
-
An interpretation of structural sorting diagrams for AB type compounds using molecular orbital ideas
-
Burdett, J. K., Price, S. L. An interpretation of structural sorting diagrams for AB type compounds using molecular orbital ideas. Journal of Physics and Chemistry of Solids 43, 521-531 (1982).
-
(1982)
Journal of Physics and Chemistry of Solids
, vol.43
, pp. 521-531
-
-
Burdett, J.K.1
Price, S.L.2
-
13
-
-
0001454666
-
On the crystal chemistry of normal valence compounds
-
Mooser, E., Pearson, W. B. On the crystal chemistry of normal valence compounds. Acta Crystallographica 12, 1015-1022 (1959).
-
(1959)
Acta Crystallographica
, vol.12
, pp. 1015-1022
-
-
Mooser, E.1
Pearson, W.B.2
-
14
-
-
0007328673
-
The nature of the chemical bond. IV. The energy of single bonds and the relative electronegativity of atoms
-
Pauling, L. The Nature of the Chemical Bond. IV. The Energy of Single Bonds and the Relative Electronegativity of Atoms. Journal of the American Chemical Society 54, 3570-3582 (1932).
-
(1932)
Journal of the American Chemical Society
, vol.54
, pp. 3570-3582
-
-
Pauling, L.1
-
15
-
-
0000308882
-
Spectroscopic analysis of cohesive energies and heats of formation of tetrahedrally coordinated semiconductors
-
Phillips, J. C., Van Vechten, J. A. Spectroscopic Analysis of Cohesive Energies and Heats of Formation of Tetrahedrally Coordinated Semiconductors. Phys. Rev. B 2, 2147-2160 (1970).
-
(1970)
Phys. Rev. B
, vol.2
, pp. 2147-2160
-
-
Phillips, J.C.1
Van Vechten, J.A.2
-
16
-
-
0017501879
-
Structural pseudoion form factors
-
Phillips, J. Structural pseudoion form factors. Solid State Communications 22, 549-550 (1977).
-
(1977)
Solid State Communications
, vol.22
, pp. 549-550
-
-
Phillips, J.1
-
17
-
-
4244135677
-
Structural stability of suboctet simple binary compounds
-
Machlin, E. S., Chow, T. P., Phillips, J. C. Structural Stability of Suboctet Simple Binary Compounds. Phys. Rev. Lett. 38, 1292-1295 (1977).
-
(1977)
Phys. Rev. Lett.
, vol.38
, pp. 1292-1295
-
-
MacHlin, E.S.1
Chow, T.P.2
Phillips, J.C.3
-
19
-
-
0001052051
-
Systematization of the stable crystal structure of all AB-type binary compounds: A pseudopotential orbital-radii approach
-
Zunger, A. Systematization of the stable crystal structure of all AB-type binary compounds: A pseudopotential orbital-radii approach. Phys. Rev. B 22, 5839-5872 (1980).
-
(1980)
Phys. Rev. B
, vol.22
, pp. 5839-5872
-
-
Zunger, A.1
-
20
-
-
82555192607
-
Doping rules and doping prototypes in a2bo4 spinel oxides
-
Paudel, T. R., Zakutayev, A., Lany, S., D'Avezac, M., Zunger, A. Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides. Advanced Functional Materials 21, 4493-4501 (2011).
-
(2011)
Advanced Functional Materials
, vol.21
, pp. 4493-4501
-
-
Paudel, T.R.1
Zakutayev, A.2
Lany, S.3
D'Avezac, M.4
Zunger, A.5
-
21
-
-
0041076687
-
Electronic charge densities in semiconductors: Electron density calculations give new insights into the origins of the properties of solids
-
Cohen, M. L. Electronic Charge Densities in Semiconductors: Electron density calculations give new insights into the origins of the properties of solids. Science 179, 1189-1195 (1973).
-
(1973)
Science
, vol.179
, pp. 1189-1195
-
-
Cohen, M.L.1
-
22
-
-
0023482576
-
Unified structural classification of AB2 molecules and solids from valence electron orbital radii
-
Andreoni, W., Galli, G. Unified structural classification of AB2 molecules and solids from valence electron orbital radii. Physics and Chemistry of Minerals 14, 389-395 (1987).
-
(1987)
Physics and Chemistry of Minerals
, vol.14
, pp. 389-395
-
-
Andreoni, W.1
Galli, G.2
-
23
-
-
0027609650
-
Quantum diagrams and prediction of new materials
-
Rabe, K. M. Quantum Diagrams and Prediction of New Materials. Journal of Alloys and Compounds 197, 131-135 (1993).
-
(1993)
Journal of Alloys and Compounds
, vol.197
, pp. 131-135
-
-
Rabe, K.M.1
-
24
-
-
56749174885
-
A map for phase-change materials
-
Lencer, D. et al. A map for phase-change materials. Nat. Mater 7, 972-977 (2008).
-
(2008)
Nat. Mater
, vol.7
, pp. 972-977
-
-
Lencer, D.1
-
25
-
-
84858057930
-
Data mining for materials: Computational experiments with AB compounds
-
Saad, Y. et al. Data mining for materials: Computational experiments with AB compounds. Phys. Rev. B 85, 104104 (2012).
-
(2012)
Phys. Rev. B
, vol.85
, pp. 104104
-
-
Saad, Y.1
-
26
-
-
84897608202
-
Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single-and binary-component solids
-
Seko, A., Maekawa, T., Tsuda, K., Tanaka, I. Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single-and binary-component solids. Phys. Rev. B 89, 054303 (2014).
-
(2014)
Phys. Rev. B
, vol.89
, pp. 054303
-
-
Seko, A.1
Maekawa, T.2
Tsuda, K.3
Tanaka, I.4
-
27
-
-
84925425769
-
Big data of materials science: Critical role of the descriptor
-
Ghiringhelli, L. M., Vybiral, J., Levchenko, S. V., Draxl, C., Scheffler, M. Big data of materials science: Critical role of the descriptor. Phys. Rev. Lett. 114, 105503 (2015).
-
(2015)
Phys. Rev. Lett.
, vol.114
, pp. 105503
-
-
Ghiringhelli, L.M.1
Vybiral, J.2
Levchenko, S.V.3
Draxl, C.4
Scheffler, M.5
-
29
-
-
70349764458
-
Influence of the electronic structure on the ductile behavior of B2 CsCl-type AB intermetallics
-
Gschneidner, K. et al. Influence of the electronic structure on the ductile behavior of B2 CsCl-type AB intermetallics. Acta Materialia 57, 5876-5881 (2009).
-
(2009)
Acta Materialia
, vol.57
, pp. 5876-5881
-
-
Gschneidner, K.1
-
30
-
-
40449141013
-
What is principal component analysis
-
Ringnér, M. What is principal component analysis? Nat Biotech 26, 303-304 (2008).
-
(2008)
Nat Biotech
, vol.26
, pp. 303-304
-
-
Ringnér, M.1
-
31
-
-
0141886924
-
A family of ductile intermetallic compounds
-
Gschneidner, K. et al. A family of ductile intermetallic compounds. Nat. Mater 2, 587-591 (2003).
-
(2003)
Nat. Mater
, vol.2
, pp. 587-591
-
-
Gschneidner, K.1
-
32
-
-
84875359111
-
Stability maps to predict anomalous ductility in B2 materials
-
Sun, R., Johnson, D. D. Stability maps to predict anomalous ductility in B2 materials. Phys. Rev. B 87, 104107 (2013).
-
(2013)
Phys. Rev. B
, vol.87
, pp. 104107
-
-
Sun, R.1
Johnson, D.D.2
-
33
-
-
84860146524
-
Extreme Poisson's ratios and their electronic origin in B2 CsCl-type AB intermetallic compounds
-
Wang, X. F., Jones, T. E., Li, W., Zhou, Y. C. Extreme Poisson's ratios and their electronic origin in B2 CsCl-type AB intermetallic compounds. Phys. Rev. B 85, 134108 (2012).
-
(2012)
Phys. Rev. B
, vol.85
, pp. 134108
-
-
Wang, X.F.1
Jones, T.E.2
Li, W.3
Zhou, Y.C.4
-
34
-
-
84886996545
-
Commentary: The materials project: A materials genome approach to accelerating materials innovation
-
Jain, A. et al. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Materials 1, 011002 (2013).
-
(2013)
APL Materials
, vol.1
, pp. 011002
-
-
Jain, A.1
-
35
-
-
84858989444
-
Aflowlib.ORG: A distributed materials property repository from high-throughput ab initio calculations
-
Curtarolo, S. et al. AFLOWLIB.ORG: A distributed materials property repository from high-throughput ab initio calculations. Computational Materials Science 58, 227-235 (2012).
-
(2012)
Computational Materials Science
, vol.58
, pp. 227-235
-
-
Curtarolo, S.1
-
36
-
-
0346388342
-
New developments in the inorganic crystal structure database (ICSD): Accessibility in support of materials research and design
-
Belsky, A., Hellenbrandt, M., Karen, V. L., Luksch, P. New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design. Acta Crystallographica Section B 58, 364-369 (2002).
-
(2002)
Acta Crystallographica Section B
, vol.58
, pp. 364-369
-
-
Belsky, A.1
Hellenbrandt, M.2
Karen, V.L.3
Luksch, P.4
-
37
-
-
80051765814
-
Identifying the inorganic gene for high-temperature piezoelectric perovskites through statistical learning
-
Balachandran, P. V., Broderick, S. R., Rajan, K. Identifying the inorganic gene for high-temperature piezoelectric perovskites through statistical learning. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Science 467, 2271-2290 (2011).
-
(2011)
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Science
, vol.467
, pp. 2271-2290
-
-
Balachandran, P.V.1
Broderick, S.R.2
Rajan, K.3
-
38
-
-
84891805139
-
Crystal-chemistry guidelines for noncentrosymmetric a2bo4 ruddlesden-popper oxides
-
Balachandran, P. V., Puggioni, D., Rondinelli, J. M. Crystal-Chemistry Guidelines for Noncentrosymmetric A2BO4 Ruddlesden-Popper Oxides. Inorganic Chemistry 53, 336-348 (2014).
-
(2014)
Inorganic Chemistry
, vol.53
, pp. 336-348
-
-
Balachandran, P.V.1
Puggioni, D.2
Rondinelli, J.M.3
-
39
-
-
84897840142
-
Combinatorial screening for new materials in unconstrained composition space with machine learning
-
Meredig, B. et al. Combinatorial screening for new materials in unconstrained composition space with machine learning. Phys. Rev. B 89, 094104 (2014).
-
(2014)
Phys. Rev. B
, vol.89
, pp. 094104
-
-
Meredig, B.1
-
40
-
-
84897005801
-
Dissolving the periodic table in cubic zirconia: Data mining to discover chemical trends
-
2014
-
Meredig, B., Wolverton, C. Dissolving the Periodic Table in Cubic Zirconia: Data Mining to Discover Chemical Trends. Chemistry of Materials 26, 1985-1991 (2014).
-
Chemistry of Materials
, vol.26
, pp. 1985-1991
-
-
Meredig, B.1
Wolverton, C.2
-
41
-
-
84922819185
-
Materials cartography: Representing and mining materials space using structural and electronic fingerprints
-
Isayev, O. et al. Materials cartography: Representing and mining materials space using structural and electronic fingerprints. Chemistry of Materials 27, 735-743 (2015).
-
(2015)
Chemistry of Materials
, vol.27
, pp. 735-743
-
-
Isayev, O.1
-
42
-
-
51349111653
-
What are decision trees
-
Kingsford, C., Salzberg, S. L. What are decision trees? Nat Biotech 26, 1011-1013 (2008).
-
(2008)
Nat Biotech
, vol.26
, pp. 1011-1013
-
-
Kingsford, C.1
Salzberg, S.L.2
-
43
-
-
33845703344
-
What is a support vector machine
-
Noble, W. S. What is a support vector machine? Nat Biotech 24, 1565-1567 (2006).
-
(2006)
Nat Biotech
, vol.24
, pp. 1565-1567
-
-
Noble, W.S.1
-
44
-
-
84855199947
-
-
R Core Team. R R Foundation for Statistical Computing Vienna Austria
-
R Core Team. R: A Language and Environment for Statistical Computing. R Foundation for Statistical Computing, Vienna, Austria (2012).
-
(2012)
A Language and Environment for Statistical Computing
-
-
-
46
-
-
76749092270
-
The WEKA data mining software: An Update
-
Hall, M. et al. The WEKA Data Mining Software: An Update. SIGKDD Explor. Newsl. 11, 10-18 (2009).
-
(2009)
SIGKDD Explor. Newsl.
, vol.11
, pp. 10-18
-
-
Hall, M.1
-
47
-
-
80555140075
-
Scikit-learn: Machine learning in python
-
Pedregosa, F. et al. Scikit-learn: Machine Learning in Python. Journal of Machine Learning Research 12, 2825-2830 (2011).
-
(2011)
Journal of Machine Learning Research
, vol.12
, pp. 2825-2830
-
-
Pedregosa, F.1
-
48
-
-
0010786475
-
On the influence of the kernel on the consistency of support vector machines
-
Steinwart, I. On the influence of the kernel on the consistency of support vector machines. J. Mach. Learn. Res. 2, 67-93 (2002).
-
(2002)
J. Mach. Learn. Res.
, vol.2
, pp. 67-93
-
-
Steinwart, I.1
-
49
-
-
0000459353
-
The lack of a priori distinctions between learning algorithms
-
Wolpert, D. H. The Lack of A Priori Distinctions Between Learning Algorithms. Neural Computation 8, 1341-1390 (1996).
-
(1996)
Neural Computation
, vol.8
, pp. 1341-1390
-
-
Wolpert, D.H.1
-
50
-
-
70349568754
-
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
-
Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter 21, 395502 (19pp) (2009).
-
(2009)
Journal of Physics: Condensed Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
-
51
-
-
41849095114
-
Restoring the density-gradient expansion for exchange in solids and surfaces
-
Perdew, J. P. et al. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. Phys. Rev. Lett. 100, 136406 (2008).
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 136406
-
-
Perdew, J.P.1
-
52
-
-
20544463457
-
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
-
Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892-7895 (1990).
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892-7895
-
-
Vanderbilt, D.1
-
53
-
-
1842816907
-
Special points for Brillouin-zone integrations
-
Monkhorst, H. J., Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188-5192 (1976).
-
(1976)
Phys. Rev. B
, vol.13
, pp. 5188-5192
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
54
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew, J. P., Burke, K., Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
55
-
-
25744460922
-
Projector augmented-wave method
-
Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953-17979 (1994).
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953-17979
-
-
Blöchl, P.E.1
-
56
-
-
84906318807
-
Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE= La-Lu)
-
Topsakal, M., Wentzcovitch, R. Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE= La-Lu). Computational Materials Science 95, 263-270 (2014).
-
(2014)
Computational Materials Science
, vol.95
, pp. 263-270
-
-
Topsakal, M.1
Wentzcovitch, R.2
-
57
-
-
0001486791
-
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+ U study
-
Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., Sutton, A. P. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+ U study. Phys. Rev. B 57, 1505-1509 (1998).
-
(1998)
Phys. Rev. B
, vol.57
, pp. 1505-1509
-
-
Dudarev, S.L.1
Botton, G.A.2
Savrasov, S.Y.3
Humphreys, C.J.4
Sutton, A.P.5
-
58
-
-
33645426115
-
Efficient pseudopotentials for plane-wave calculations
-
Troullier, N., Martins, J. L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43, 1993-2006 (1991).
-
(1991)
Phys. Rev. B
, vol.43
, pp. 1993-2006
-
-
Troullier, N.1
Martins, J.L.2
-
59
-
-
13844305802
-
FINDSYM: Program for identifying the space-group symmetry of a crystal
-
Stokes, H. T., Hatch, D. M. FINDSYM: program for identifying the space-group symmetry of a crystal. Journal of Applied Crystallography 38, 237-238 (2005).
-
(2005)
Journal of Applied Crystallography
, vol.38
, pp. 237-238
-
-
Stokes, H.T.1
Hatch, D.M.2
-
60
-
-
43749120253
-
VESTA: A three-dimensional visualization system for electronic and structural analysis
-
Momma, K., Izumi, F. VESTA: a three-dimensional visualization system for electronic and structural analysis. Journal of Applied Crystallography 41, 653-658 (2008).
-
(2008)
Journal of Applied Crystallography
, vol.41
, pp. 653-658
-
-
Momma, K.1
Izumi, F.2
|