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Tetrahedron, ISSN 0040-4020, 05/2006, Volume 62, Issue 18, pp. 4453 - 4462
A first-principle theoretical protocol was developed, which could successfully predict the pK values of a number of amines and thiols in DMSO with a precision... 
Organophosphorus | DMSO | Ab initio
Journal Article
Physical Review Letters, ISSN 0031-9007, 11/2013, Volume 111, Issue 21, pp. 216805 - 216805
We present first-principles calculations of the optical response of monolayer molybdenum disulfide employing the GW-Bethe-Salpeter equation (GW-BSE) approach... 
INSULATORS | MONOLAYER MOS2 | TRANSISTORS | ELECTRON-HOLE EXCITATIONS | PHYSICS, MULTIDISCIPLINARY | SEMICONDUCTORS | QUASI-PARTICLE | AB-INITIO CALCULATION
Journal Article
Applied Surface Science, ISSN 0169-4332, 02/2014, Volume 293, pp. 76 - 79
Computational study of NO sensing on the WO (0 0 1) surface is presented. Our ab initio calculations reveal a two-step process of NO detection on the WO... 
Gas sensor | Ab initio calculations
Journal Article
Physical Review Letters, ISSN 0031-9007, 03/2009, Volume 102, Issue 13, pp. 136809 - 136809
We perform first-principles calculations aimed at investigating the role of a heteroatom such as N in the chemical and long-range van der Waals (vdW)... 
BENZENE | PHYSICS, MULTIDISCIPLINARY | SIMULATION | AB-INITIO
Journal Article
Applied Physics Letters, ISSN 0003-6951, 11/2011, Volume 99, Issue 19, pp. 191904 - 191904-3
The phase diagrams of magnetic shape-memory Heusler alloys, in particular, ternary Ni-Mn-Z and quarternary (Pt, Ni)-Mn-Z alloys with Z=Ga, Sn, have been... 
TRANSFORMATION | PHASE | PHYSICS, APPLIED | AB-INITIO
Journal Article
Nature Communications, ISSN 2041-1723, 01/2014, Volume 5
Boron is carbon's neighbour in the periodic table and has similar valence orbitals. However, boron cannot form graphene-like structures with a honeycomb... 
TRANSITION | CLUSTERS | MOLECULAR-ORBITAL METHODS | ANALOGS | MULTIDISCIPLINARY SCIENCES | AB-INITIO | 2-DIMENSIONAL BORON | BASIS-SET
Journal Article
Applied Physics Letters, ISSN 0003-6951, 02/2011, Volume 98, Issue 9, pp. 093103 - 093103-3
First-principles calculations are carried out to study the role of various metal atoms on porous graphene for molecular hydrogen ( H 2 ) adsorption. The... 
NANOTUBES | PHYSICS, APPLIED | AB-INITIO
Journal Article
Physics Letters, Section B: Nuclear, Elementary Particle and High-Energy Physics, ISSN 0370-2693, 07/2018, Volume 782, pp. 468 - 473
Many-body nuclear theory utilizing microscopic or chiral potentials has developed to the point that collectivity might be studied within a microscopic or ab... 
Ab initio | Mg | Collectivity | Coulomb excitation | Ne
Journal Article
JOURNAL OF PHYSICS-CONDENSED MATTER, ISSN 0953-8984, 05/2012, Volume 24, Issue 18, pp. 185502 - 185502
The electric polarization in the multiferroic GaFeO3 system is determined from its electronic structure using first principles methods and the modern theory of... 
PHYSICS, CONDENSED MATTER | AB-INITIO
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2009, Volume 79, Issue 23
We apply density-functional theory to study the adsorption of water clusters on the surface of a graphene sheet and find i) graphene is highly hydrophobic and... 
PHYSICS, CONDENSED MATTER | CLUSTERS | GAS MOLECULES | AB-INITIO
Journal Article
Nano Letters, ISSN 1530-6984, 06/2017, Volume 17, Issue 6, pp. 3402 - 3408
Superconducting behavior even under harsh ambient conditions is expected to occur in La@C60 if it could be isolated from the primary metallofullerene soot when... 
ab initio | La@C | electronic structure | Metallofullerene
Journal Article
Journal of Hazardous Materials, ISSN 0304-3894, 03/2019, Volume 366, pp. 240 - 249
In this research, ab initio calculations and experimental approach were adopted to reveal the mechanism of Hg adsorption on MoS nanosheets that contain various... 
ab initio calculation | MoS | adsorption | nanosheet | Structural defect
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 04/2012, Volume 116, Issue 16, pp. 8983 - 8999
Journal Article
APPLIED PHYSICS LETTERS, ISSN 0003-6951, 01/2008, Volume 92, Issue 1
Based on first-principles calculations, we elucidate the influence of dopants on the dielectric properties of the high-k materials HfO2 and ZrO2. Our... 
PHYSICS, APPLIED | ZIRCONIA | STABILIZATION | AB-INITIO
Journal Article
PHYSICAL REVIEW B, ISSN 1098-0121, 01/2006, Volume 73, Issue 3
We present a first-principles computational study of the nature and origin of ferromagnetism in Co-doped TiO2. We calculate the magnetic ordering and... 
PHYSICS, CONDENSED MATTER | AB-INITIO
Journal Article
Nano Energy, ISSN 2211-2855, 05/2016, Volume 23, pp. 97 - 104
In this work, we adopt first-principles calculations and molecular dynamics simulations to investigate the potential of borophene as an anode material for... 
Lithium-ion batteries | Borophene | Diffusion barrier | First-principles calculations | Ab-initio molecular dynamics simulations | Specific capacity
Journal Article
Physical Review Letters, ISSN 0031-9007, 05/2013, Volume 110, Issue 18, pp. 187601 - 187601
First-principles calculations are performed to investigate energetic and atomistic characteristics of ferroelectric domains walls (DWs) of BiFeO3 (BFO) films... 
WALLS | ENERGY | PHYSICS, MULTIDISCIPLINARY | AB-INITIO
Journal Article
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