Search Results - DENSITY functional theory

1

Academic Journal

A DFT study on the molecular properties of synthetic ester under the electric field

Authors: Wang, Yachao^{j_phys-2021-0077_aff_001}, Lin, Xiaoran^{j_phys-2021-0077_aff_001}, Wang, Mei^{j_phys-2021-0077_aff_002}, Wang, Jifang^{j_phys-2021-0077_aff_001}

Superior Title: Open Physics. 19(1):647-656

Availability: https://www.degruyter.com/document/doi/10.1515/phys-2021-0077/html

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2

Academic Journal

The Interaction between Graphene and Oxygen Atom

Authors: Hao, Yifan^{aff2_w2aab3b7e3687b1b6b1aab1b4b7Aa}, Zhao, Xuejun^{aff1_w2aab3b7e3687b1b6b1aab1b4b6Aa}, Song, Xuedan^{aff1_w2aab3b7e3687b1b6b1aab1b4b6Aa}, Li, Hongjiang^{aff1_w2aab3b7e3687b1b6b1aab1b4b6Aa}, Zhu, Xiaobing^{aff1_w2aab3b7e3687b1b6b1aab1b4b6Aa}, Hao, Ce^{aff1_w2aab3b7e3687b1b6b1aab1b4b6Aa}

Superior Title: Open Physics. 14(1):690-694

Availability: https://www.degruyter.com/document/doi/10.1515/phys-2016-0075/html

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3

Academic Journal

Elastic properties and plane acoustic velocity of cubic Sr2CaMoO6 and Sr2CaWO6 from firstprinciples calculations.

Authors: Zhenyuan Jia, Wang, Peida, Smith, Willie

Superior Title: Open Physics; Jan2018, Vol. 16 Issue 1, p826-831, 6p

Subject Terms: ELASTICITY, SPEED of sound, PEROVSKITE, PLANE wavefronts, PSEUDOPOTENTIAL method, DENSITY functional theory, BULK modulus, MODULUS of rigidity

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4

Academic Journal

Structural and electronic properties of zincblende phase of TlxGa1−x AsyP1−y quaternary alloys: First-principles study

Authors: Gulebaglan Sinem, Dogan Emel, Aycibin Murat, Secuk Mehmet, Erdinc Bahattin, Akkus Harun

Superior Title: Open Physics, Vol 11, Iss 12, Pp 1680-1685 (2013)

Subject Terms: density functional theory, electronic structure of disordered solids, electron density of states and band structure of crystalline solids, Physics, QC1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2391-5471

Access URL: https://doaj.org/article/4a635540f5b04f3f84582c1d83a2d2f1

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5

Academic Journal

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Authors: Curchod Basile, Penfold Thomas, Rothlisberger Ursula, Tavernelli Ivano

Superior Title: Open Physics, Vol 11, Iss 9, Pp 1059-1065 (2013)

Subject Terms: nonadiabatic dynamics, time-dependent density functional theory, excited state, ab initio molecular dynamics, Physics, QC1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2391-5471

Access URL: https://doaj.org/article/2ad61916f5344fec9ea5e67475a6092b

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6

Academic Journal

The nonlinear optical susceptibility and electro-optic tensor of ferroelectrics: first-principle study

Authors: Cabuk, Suleyman^{Aff1_w2aab2b8c36b1b7b1aab1b4b1Aa}

Superior Title: Open Physics. 10(1):239-252

Availability: https://www.degruyter.com/document/doi/10.2478/s11534-011-0079-3/html

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7

Academic Journal

First-principle calculations for electronic structure and bonding properties in layered Na2Ti3O7

Authors: An, Yongliang^{Aff1_w2aab2b8c14b1b7b1aab1b4b5Aa}, Li, Zhonghua^{Aff2_w2aab2b8c14b1b7b1aab1b4b6Aa}, Xiang, Hongping^{Aff3_w2aab2b8c14b1b7b1aab1b4b7Aa}, Huang, Yongjiang^{Aff1_w2aab2b8c14b1b7b1aab1b4b5Aa}, Shen, Jun^{Aff1_w2aab2b8c14b1b7b1aab1b4b5Aa}

Superior Title: Open Physics. 9(6):1488-1492

Availability: https://www.degruyter.com/document/doi/10.2478/s11534-011-0072-x/html

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8

Academic Journal

First-principles investigation of structural, electronic, optical and dynamical properties in CsAu

Authors: Erdinc, Bahattin^{Aff1_w2aab2b8c16b1b7b1aab1b4b3Aa}, Soyalp, Fethi^{Aff2_w2aab2b8c16b1b7b1aab1b4b4Aa}, Akkus, Harun^{Aff1_w2aab2b8c16b1b7b1aab1b4b3Aa}

Superior Title: Open Physics. 9(5):1315-1320

Availability: https://www.degruyter.com/document/doi/10.2478/s11534-011-0036-1/html

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9

Academic Journal

First-principles investigation of the vibrational properties of 3-tert-butylcyclohexene

Authors: Gaál-Nagy, Katalin^{Aff1_w2aab3b8c38b1b7b1aab1b4b1Aa}

Superior Title: Open Physics. 8(5):833-842

Availability: https://www.degruyter.com/document/doi/10.2478/s11534-009-0167-9/html

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10

Academic Journal

B and N-doped double walled carbon nanotube: a theoretical study

Authors: Mendes Lima, Welber^{Aff1_w2aab3b8c32b1b7b1aab1b4b3Aa}, Azevedo, David^{Aff1_w2aab3b8c32b1b7b1aab1b4b3Aa}, Guerini, Silvete^{Aff1_w2aab3b8c32b1b7b1aab1b4b3Aa}

Superior Title: Open Physics. 8(5):811-818

Availability: https://www.degruyter.com/document/doi/10.2478/s11534-009-0161-2/html

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11

Academic Journal

Theoretical study of NO3− interacting with carbon nanotube

Authors: Guerini, Silvete^{Aff1_w2aab2b8c14b1b7b1aab1b4b5Aa}, Azevedo, David^{Aff1_w2aab2b8c14b1b7b1aab1b4b5Aa}, Lima, Maria^{Aff1_w2aab2b8c14b1b7b1aab1b4b5Aa}, Zanella, Ivana^{Aff2_w2aab2b8c14b1b7b1aab1b4b6Aa}, Filho, Josué^{Aff2_w2aab2b8c14b1b7b1aab1b4b6Aa}

Superior Title: Open Physics. 6(1):105-108

Availability: https://www.degruyter.com/document/doi/10.2478/s11534-008-0038-9/html

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12

Academic Journal

Ab initio calculations of electronic and optical properties in O-doped LiF crystal

Authors: Guo, Meili^{Aff1_w2aab3b8c46b1b7b1aab1b4b4Aa}, Zhang, Xiaodong^{Aff2_w2aab3b8c46b1b7b1aab1b4b5Aa}, Gu, Hongen^{Aff3_w2aab3b8c46b1b7b1aab1b4b6Aa}, Wang, Na^{Aff1_w2aab3b8c46b1b7b1aab1b4b4Aa}

Superior Title: Open Physics. 6(2):321-326

Availability: https://www.degruyter.com/document/doi/10.2478/s11534-008-0007-3/html

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13

Academic Journal

The effect of doping by IV-family elements on the electronic structure and electrical characteristics of Sb2O5

Authors: Du, Juan^{Aff1_w2aab3b8b2b1b7b1aab1b4b3Aa Aff2_w2aab3b8b2b1b7b1aab1b4b4Aa}, Ji, Zhenguo^{Aff1_w2aab3b8b2b1b7b1aab1b4b3Aa Aff2_w2aab3b8b2b1b7b1aab1b4b4Aa}, Wang, Chao^{Aff2_w2aab3b8b2b1b7b1aab1b4b4Aa}

Superior Title: Open Physics. 5(1):103-109

Availability: https://www.degruyter.com/document/doi/10.2478/s11534-006-0037-7/html

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