Computational Materials Science Center

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#	Title	Journal	Year	Citations
1	Ultrafast permeation of water through protein-based membranes	Nature Nanotechnology	2009	312
2	Simple Two-Dimensional Model for the Elastic Origin of Cooperativity among Spin States of Spin-Crossover Complexes	Physical Review Letters	2007	166
3	High-Temperature Ferrimagnetism Driven by Lattice Distortion in Double Perovskite Ca₂FeOsO₆	Journal of the American Chemical Society	2014	122
4	Realization of the mean-field universality class in spin-crossover materials	Physical Review B	2008	113
5	Many-Body Spin Berry Phases Emerging from theπ-Flux State: Competition between Antiferromagnetism and the Valence-Bond-Solid State	Physical Review Letters	2005	105
6	Control of Circularly Polarized Luminescence by Using Open‐ and Closed‐Type Binaphthyl Derivatives with the Same Axial Chirality	Chemistry - an Asian Journal	2012	105
7	Ground-state properties of nanographite systems with zigzag edges	Physical Review B	2003	103
8	NaOsO3">Continuous metal-insulator transition of the antiferromagnetic perovskiteNaOsO3	Physical Review B	2009	102
9	Possible Spin Triplet Superconductivity inNaxCoO2·yH2O	Physical Review Letters	2003	92
10	Computation of Interfacial Thermal Resistance by Phonon Diffuse Mismatch Model	Materials Transactions	2007	88
11	CCSD calculations on C14, C18, and C22 carbon clusters	Journal of Chemical Physics	2008	82
12	Microscopic spin-distortion model for switchable molecular solids: Spatiotemporal study of the deformation field and local stress at the thermal spin transition	Physical Review B	2013	82
13	sp-Electron Magnetic Clusters with a Large Spin in Graphene	ACS Nano	2011	80
14	Elastic interaction among transition metals in one-dimensional spin-crossover solids	Physical Review B	2007	79
15	Three-dimensional phase field simulation of the effect of anisotropy in grain-boundary mobility on growth kinetics and morphology of grain structure	Computational Materials Science	2007	77
16	Lattice distortion and magnetism of3d−t2gperovskite oxides	Physical Review B	2006	74
17	Specific-heat evidence of strong electron correlations and thermoelectric properties of the ferromagnetic perovskiteSrCoO3−δ	Physical Review B	2006	73
18	Thermodynamic assessment of the Cu−Pt system	Journal of Phase Equilibria and Diffusion	2006	69
19	Phase-field modeling of microstructure evolutions in magnetic materials	Science and Technology of Advanced Materials	2008	63
20	Macroscopic nucleation phenomena in continuum media with long-range interactions	Scientific Reports	2011	61
21	Intrinsic effects of the boundary condition on switching processes in effective long-range interactions originating from local structural change	Physical Review B	2010	60
22	Monte Carlo Metropolis study of cluster evolution in spin-crossover solids within the framework of a mechanoelastic model	Physical Review B	2012	60
23	Control of Solid‐state Circularly Polarized Luminescence of Binaphthyl Organic Fluorophores through Environmental Changes	Asian Journal of Organic Chemistry	2013	60
24	Computer Simulation of Phase Decomposition in Fe–Cu–Mn–Ni Quaternary Alloy Based on the Phase-Field Method	Materials Transactions	2005	56
25	Surface core-level shift and electronic structure on transition-metal diboride (0001) surfaces	Physical Review B	2005	56
26	Modeling of hydrogen and hydroxyl group migration on graphene	Physical Chemistry Chemical Physics	2010	54
27	Depinning and Creep Motion in Glass States of Flux Lines	Physical Review Letters	2007	53
28	Control of circularly polarized photoluminescent property via dihedral angle of binaphthyl derivatives	Tetrahedron	2012	53
29	First-principles study ofNi2P(0001) surfaces	Physical Review B	2006	52
30	Ordering phenomena of high-spin/low-spin states in stepwise spin-crossover materials described by the ANNNI model	Physical Review B	2016	52
31	Marcasite osmium nitride with high bulk modulus: First-principles calculations	Applied Physics Letters	2007	50
32	Ab initiostudy of monoclinic iridium nitride as a high bulk modulus compound	Physical Review B	2007	50
33	Control of the Solid‐State Chiral Optical Properties of a Supramolecular Organic Fluorophore Containing 4‐(2‐Arylethynyl)‐Benzoic Acid	Chemistry - an Asian Journal	2011	50
34	Thermodynamic modeling of the undercooled liquid in the Cu–Zr system	Acta Materialia	2006	49
35	First-principles study of the (001) surface of cubicCaTiO3	Physical Review B	2006	48
36	Spin-Chirality Duality in a Spin Ladder with Four-Spin Cyclic Exchange	Physical Review Letters	2003	47
37	Nonequilibrium Phase Transitions of Vortex Matter in Three-Dimensional Layered Superconductors	Physical Review Letters	2003	47
38	Molecular Dynamics and Transfer Integral Investigations of an Elastic Anharmonic Model for Phonon-Induced Spin Crossover	Physical Review Letters	2008	45
39	Dynamical structure factor in copper benzoate and other spin-1/2 antiferromagnetic chains	Physical Review B	2003	44
40	Molecular dynamics study of thermal expansion and compression in spin-crossover solids using a microscopic model of elastic interactions	Physical Review B	2009	43
41	Unified theoretical description of the thermodynamical properties of spin crossover with magnetic interactions	Physical Review B	2005	42
42	Phase-Field Simulation of Phase Transformation in Fe-Cu-Mn-Ni Quaternary Alloy	Materials Transactions	2006	41
43	Orbital ordering and magnetic interactions in BiMnO₃	New Journal of Physics	2008	41
44	Measurement of Interfacial Thermal Resistance by Periodic Heating and a Thermo-Reflectance Technique	Materials Transactions	2007	40
45	Long-Range Magnetic Interactions Induced by the Lattice Distortions and the Origin of the E-Type Antiferromagnetic Phase in the Undoped Orthorhombic Manganites	Journal of the Physical Society of Japan	2009	40
46	Dynamical aspects of photoinduced magnetism and spin-crossover phenomena in Prussian blue analogs	Physical Review B	2005	39
47	Orbital Polarization in Itinerant Magnets	Physical Review Letters	2005	39
48	Stable antiferromagnetic graphone	Physica E: Low-Dimensional Systems and Nanostructures	2010	39
49	Anisotropic magnetism of graphite irradiated with medium-energy hydrogen and helium ions	Physical Review B	2011	39
50	Dependence of circularly polarized luminescence due to the neighboring effects of binaphthyl units with the same axial chirality	RSC Advances	2013	39

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