Results 251 to 260 of about 6,717,903 (305)

Spin-Resolved Dielectric Bath Embedding Theory for Metallic Surfaces. [PDF]

J Chem Theory Comput
Lee K, Fawcett C, Zhao Q.
europepmc   +1 more source

Chiral-Nematic Lattice Instability in Charge Density Wave of 1T-TiSe₂. [PDF]

Adv Sci (Weinh)
Alghifari AA, Do E, Park JW, Yeom HW.
europepmc   +1 more source

First-principles and quantum transport investigation of triclinic Mg₁₁Ti₂₅O₆₀ as a high-voltage cathode material for magnesium-ion batteries. [PDF]

RSC Adv
Zahra SE, Yousaf A, Raza MT, Majid A.
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Primary Role of Semi-Local and Exact-Exchange Difference in the Description of Correlation Effects in Hybrid Functionals. [PDF]

J Chem Theory Comput
Kumar VB, Śmiga S, Araújo Mendes R, Jezierska B, Bartlett R, Grabowski I.   +5 more
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Multiscale investigation of CO₂ capture in 1,2,4-triazolium-based ionic liquids and porous copolymers using density functional theory and molecular dynamics.

Phys Chem Chem Phys
Anila S, Yuan J, Lyubartsev AP.
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A computational study of organic molecular crystals for photocatalytic water splitting.

Faraday Discuss
Green JD, Wang H, Cooper AI, Medranda DG, Nelson J, Jelfs KE.   +5 more
europepmc   +1 more source

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Density-functional calculations for cerium metal

Physical Review B, 1995
We present calculations of the equilibrium volume and bulk modulus for \ensuremath{\alpha}-Ce. The calculations are based upon the local-spin-density approximation (LSDA) and the generalized-gradient approximation (GGA). These calculations are done with a full-potential linear-muffin-tin-orbital method.
, Söderlind, , Eriksson, , Trygg, , Johansson, , Wills   +4 more
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Density functional theory calculations for resveratrol

Bioorganic & Medicinal Chemistry Letters, 2003
The calculations based on the density functional theory (DFT) have been used to study the structure-activity of resveratrol in the chain reaction of autooxidation. According to the geometry obtained by using a B3LYP/6-31G**, the HOMO, LUMO of resveratrol and the spin density, the single electron distribution of the 4'- and 5-radical of resveratrol were
Huai, Cao, Xulin, Pan, Cong, Li, Chun, Zhou, Fengyi, Deng, Taohong, Li   +5 more
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Density functional calculations on cyclodextrins

Monatshefte für Chemie - Chemical Monthly, 2008
Conformations of α-, β-, and γ-CDs under anhydrous conditions in the gas phase were investigated by a density functional method, B3LYP/6-31G(d,p). These calculations resulted in several symmetric conformations with different energies. The lowest energy conformations contain two rings of homodromic hydrogen bonds and are referred to “one-gate-closed ...
Karpfen, Alfred, Liedl, Elisabeth, Snor, Walter, Viernstein, Helmut, Greiler-Weiss, Petra, Wolschann, Karl Peter   +5 more
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