Origin of structural stability of ScH3 molecular nanowires and their chemical-bonding behavior: Correlation effects of the Sc 3d electrons

Magnetization Ratchet in Cylindrical Nanowires

(2018) Cristina Bran et al.   ACS Nano

Comparison of standard DFT and Hubbard-DFT methods in structural and electronic properties of TiO 2 polymorphs and H-titanate ultrathin sheets for DSSC application

(2018) Estefania German et al.   APPLIED SURFACE SCIENCE

Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and ωB97X-V Exchange–Correlation Functionals

(2018) Yi Yao et al.   Journal of Chemical Theory and Computation

Simple Modifications of the SCAN Meta-Generalized Gradient Approximation Functional

(2018) Pál D. Mezei et al.   Journal of Chemical Theory and Computation

Ambipolar Half-Metallicity in One-Dimensional Metal–(1,2,4,5-Benzenetetramine) Coordination Polymers via Carrier Doping

(2018) Yangyang Wan et al.   Journal of Physical Chemistry C

Stability, Electronic and Optical Properties of M4M′X4 (M = Ga or In, M′ = Si, Ge, or Sn, X = Chalcogen) Photovoltaic Absorbers

(2018) Weiwei Meng et al.   Journal of Physical Chemistry C

Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO2 on Copper?

(2018) Alejandro J. Garza et al.   Journal of Physical Chemistry Letters

Unique [Mn6Bi5]− Nanowires in KMn6Bi5: A Quasi-One-Dimensional Antiferromagnetic Metal

(2018) Jin-Ke Bao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Twin Crystal Induced near Zero Thermal Expansion in SnO2 Nanowires

(2018) He Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

S = 1 Tetraazacyclophane Diradical Dication with Robust Stability: A Case of Low-Temperature One-Dimensional Antiferromagnetic Chain

(2018) Wenqing Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular excited states from the SCAN functional

(2018) David J. Tozer et al.   MOLECULAR PHYSICS

Electrical and Optical Tunability in All-Inorganic Halide Perovskite Alloy Nanowires

(2018) Teng Lei et al.   NANO LETTERS

The Conductance of Porphyrin-Based Molecular Nanowires Increases with Length

(2018) Norah Algethami et al.   NANO LETTERS

Efficient first-principles prediction of solid stability: Towards chemical accuracy

(2018) Yubo Zhang et al.   npj Computational Materials

Performance of the strongly constrained and appropriately normed density functional for solid-state materials

(2018) Eric B. Isaacs et al.   PHYSICAL REVIEW MATERIALS

Ferromagnetism in Monatomic Chains: Spin-Dependent Bandwidth Narrowing/Broadening

(2017) Piyush Dua et al.   Journal of Physical Chemistry C

Half-Metallicity in One-Dimensional Metal Trihydride Molecular Nanowires

(2017) Xiuling Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

(2017) I. G. Buda et al.   Scientific Reports

Efficient Rotation of Local Basis Functions Using Real Spherical Harmonics

(2016) S. Maintz et al.   ACTA PHYSICA POLONICA B

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

(2016) Jianwei Sun et al.   Nature Chemistry

Theoretical Study of Phase Separation of Scandium Hydrides under High Pressure

(2015) Xiaoqiu Ye et al.   Journal of Physical Chemistry C

Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides

(2015) Dong-Hwa Seo et al.   PHYSICAL REVIEW B

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

One-Dimensional Titanium Dioxide Nanomaterials: Nanowires, Nanorods, and Nanobelts

(2014) Xudong Wang et al.   CHEMICAL REVIEWS

Local environment dependentGGA+Umethod for accurate thermochemistry of transition metal compounds

(2014) Muratahan Aykol et al.   PHYSICAL REVIEW B

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Potential thermoelectric performance of hole-doped Cu2O

(2013) Xin Chen et al.   NEW JOURNAL OF PHYSICS

Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce

(2011) Suzanne Lutfalla et al.   Journal of Chemical Theory and Computation

Chromium Porphyrin Arrays As Spintronic Devices

(2011) Woo Jong Cho et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effective Coulomb interaction in transition metals from constrained random-phase approximation

(2011) Ersoy Şaşıoğlu et al.   PHYSICAL REVIEW B

High-pressure study of ScH3: Raman, infrared, and visible absorption spectroscopy

(2011) Tetsuji Kume et al.   PHYSICAL REVIEW B

Electronic structure and bonding properties of cobalt oxide in the spinel structure

(2011) Jia Chen et al.   PHYSICAL REVIEW B

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach

(2010) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Tuning Molecular Orbitals in Molecular Electronics and Spintronics

(2009) Woo Youn Kim et al.   ACCOUNTS OF CHEMICAL RESEARCH

Understanding structures and electronic/spintronic properties of single molecules, nanowires, nanotubes, and nanoribbons towards the design of nanodevices

(2008) Woo Youn Kim et al.   JOURNAL OF MATERIALS CHEMISTRY

Prediction of very large values of magnetoresistance in a graphene nanoribbon device

(2008) Woo Youn Kim et al.   Nature Nanotechnology