Search Results - DENSITY functional theory

1

Academic Journal

A comparison study of the structural electronic, elastic and lattice dynamic properties of ZrInAu and ZrSnPt

Authors: Erden Gulebaglan, Sinem^{j_zna-2021-0014_aff_001_w2aab3b7d334b1b6b1aab1b3b2Aa}, Kilit Dogan, Emel^{j_zna-2021-0014_aff_002_w2aab3b7d334b1b6b1aab1b3b3Aa}

Superior Title: Zeitschrift für Naturforschung A. 76(6):559-567

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2

Academic Journal

Density Functional Study of the Electronic, Elastic and Optical Properties of Bi2O2Te

Authors: Chen, Jia-Xin^{j_zna-2019-0185_aff_001_w2aab3b7d763b1b6b1aab1b4b5Aa}, Zhao, Xiao-Ge^{j_zna-2019-0185_aff_001_w2aab3b7d763b1b6b1aab1b4b5Aa}, Dong, Xing-Xing^{j_zna-2019-0185_aff_001_w2aab3b7d763b1b6b1aab1b4b5Aa}, Lv, Zhen-Long^{j_zna-2019-0185_aff_001_w2aab3b7d763b1b6b1aab1b4b5Aa}, Cui, Hong-Ling^{j_zna-2019-0185_aff_001_w2aab3b7d763b1b6b1aab1b4b5Aa}

Superior Title: Zeitschrift für Naturforschung A. 75(1):73-80

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2019-0185/html

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3

Academic Journal

Computational Study of Ru2TiZ (Z = Si, Ge, Sn) for Structural, Mechanical and Vibrational Properties

Authors: Iftikhar, Aneeza^{j_zna-2019-0054_aff_001_w2aab3b7b3b1b6b1aab1b4b7Aa}, Afaq, A.^{j_zna-2019-0054_aff_001_w2aab3b7b3b1b6b1aab1b4b7Aa}, Ahmad, Iftikhar^{j_zna-2019-0054_aff_002_w2aab3b7b3b1b6b1aab1b4b8Aa}, Bakar, Abu^{j_zna-2019-0054_aff_001_w2aab3b7b3b1b6b1aab1b4b7Aa}, Munir, H. Bushra^{j_zna-2019-0054_aff_001_w2aab3b7b3b1b6b1aab1b4b7Aa}, Aarifeen, Najm ul^{j_zna-2019-0054_aff_001_w2aab3b7b3b1b6b1aab1b4b7Aa}, Asif, Muhammad^{j_zna-2019-0054_aff_003_w2aab3b7b3b1b6b1aab1b4b9Aa}

Superior Title: Zeitschrift für Naturforschung A. 74(6):545-550

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4

Academic Journal

Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters

Authors: Mao, Ai-Jie^{j_zna-2018-0345_aff_001_w2aab3b7e1076b1b6b1aab1b4b5Aa}, Kuang, Xiao-Yu^{j_zna-2018-0345_aff_001_w2aab3b7e1076b1b6b1aab1b4b5Aa}, Cheng, Hao^{j_zna-2018-0345_aff_001_w2aab3b7e1076b1b6b1aab1b4b5Aa}, Zhang, Li-Huan^{j_zna-2018-0345_aff_001_w2aab3b7e1076b1b6b1aab1b4b5Aa}, Cheng, Xiao-Rong^{j_zna-2018-0345_aff_001_w2aab3b7e1076b1b6b1aab1b4b5Aa}

Superior Title: Zeitschrift für Naturforschung A. 74(2):109-120

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2018-0345/html

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5

Academic Journal

Theoretical Investigations on the Structural, Electronic and Spectral Properties of VFn (n = 1–7) Clusters

Authors: Peng, Li^{j_zna-2018-0102_aff_001_w2aab3b7c20b1b6b1aab1b4b5Aa}, Wu, Shao-Yi^{j_zna-2018-0102_aff_001_w2aab3b7c20b1b6b1aab1b4b5Aa}, Guo, Jia-Xing^{j_zna-2018-0102_aff_002_w2aab3b7c20b1b6b1aab1b4b6Aa}, Zhong, Si-Ying^{j_zna-2018-0102_aff_002_w2aab3b7c20b1b6b1aab1b4b6Aa}, Chen, Xiao-Hong^{j_zna-2018-0102_aff_003_w2aab3b7c20b1b6b1aab1b4b7Aa}

Superior Title: Zeitschrift für Naturforschung A. 73(12):1091-1104

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2018-0102/html

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6

Academic Journal

Structural, Electronic and Nonlinear Optical Properties of Novel Derivatives of 9,12-Diiodo-1,2-dicarba-closo-dodecaborane: Density Functional Theory Approach

Authors: Chaudhry, Aijaz Rasool^{j_zna-2018-0123_aff_001_w2aab3b7d401b1b6b1aab1b4b6Aa}, Muhammad, Shabbir^{j_zna-2018-0123_aff_003_w2aab3b7d401b1b6b1aab1b4b8Aa}, Irfan, Ahmad^{j_zna-2018-0123_aff_004_w2aab3b7d401b1b6b1aab1b4b9Aa}, Al-Sehemi, Abdullah G.^{j_zna-2018-0123_aff_004_w2aab3b7d401b1b6b1aab1b4b9Aa}, Haq, Bakhtiar Ul^{j_zna-2018-0123_aff_005_w2aab3b7d401b1b6b1aab1b4c10Aa}, Hussain, Sajjad^{j_zna-2018-0123_aff_006_w2aab3b7d401b1b6b1aab1b4c11Aa}

Superior Title: Zeitschrift für Naturforschung A. 73(11):1037-1045

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2018-0123/html

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7

Academic Journal

DFT Studies of Single Lithium Adsorption on Coronene

Authors: Harismah, Kun^{j_zna-2017-0458_aff_001_w2aab3b7b9b1b6b1aab1b4b3Aa}, Mirzaei, Mahmoud^{j_zna-2017-0458_aff_002_w2aab3b7b9b1b6b1aab1b4b4Aa}, Moradi, Reza^{j_zna-2017-0458_aff_003_w2aab3b7b9b1b6b1aab1b4b5Aa}

Superior Title: Zeitschrift für Naturforschung A. 73(8):685-691

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2017-0458/html

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8

Academic Journal

Exploring the Photovoltaic Properties of Metal Bipyridine Complexes (Metal = Fe, Zn, Cr, and Ru) by Density Functional Theory

Authors: Irfan, Ahmad^{j_zna-2017-0406_aff_002_w2aab3b7d317b1b6b1aab1b4b3Aa}, Abbas, Ghulam^{j_zna-2017-0406_aff_003_w2aab3b7d317b1b6b1aab1b4b4Aa}

Superior Title: Zeitschrift für Naturforschung A. 73(4):337-344

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2017-0406/html

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9

Academic Journal

Non-Covalent Functionalisation of C30 Fullerene by Pyrrole-n-Carboxylic Acid (n=2, 3): Density Functional Theory Studies

Authors: Harismah, Kun^{j_zna-2017-0233_aff_001_w2aab3b7d368b1b6b1aab1b4b4Aa}, Mirzaei, Mahmoud^{j_zna-2017-0233_aff_002_w2aab3b7d368b1b6b1aab1b4b5Aa}, Ghasemi, Nahid^{j_zna-2017-0233_aff_003_w2aab3b7d368b1b6b1aab1b4b6Aa}, Nejati, Mohammad^{j_zna-2017-0233_aff_004_w2aab3b7d368b1b6b1aab1b4b7Aa}

Superior Title: Zeitschrift für Naturforschung A. 73(1):51-56

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2017-0233/html

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10

Academic Journal

Hydrogen and Carbon Vapour Pressure Isotope Effects in Liquid Fluoroform Studied by Density Functional Theory

Authors: Oi, Takao^{aff1_w2aab2b8d426b1b7b1aab1b4b3Aa}, Mitome, Ryota^{aff1_w2aab2b8d426b1b7b1aab1b4b3Aa}, Yanase, Satoshi^{aff1_w2aab2b8d426b1b7b1aab1b4b3Aa}

Superior Title: Zeitschrift für Naturforschung A. 72(3):193-200

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2016-0381/html

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11

Academic Journal

Increased Malleability in Tetragonal Zrx Ti1−x O2 Ternary Alloys: First-Principles Approach

Authors: Ayedun, F.^{j_zna-2017-0036_aff_002_w2aab2b8d289b1b7b1aab1b4b7Aa}, Adebambo, P.O.^{j_zna-2017-0036_aff_004_w2aab2b8d289b1b7b1aab1b4b9Aa}, Adetunji, B.I.^{j_zna-2017-0036_aff_008_w2aab2b8d289b1b7b1aab1b4c13Aa}, Ozebo, V.C.^{j_zna-2017-0036_aff_009_w2aab2b8d289b1b7b1aab1b4c14Aa}, Oguntuase, J.A.^{j_zna-2017-0036_aff_010_w2aab2b8d289b1b7b1aab1b4c15Aa}, Adebayo, G.A.^{j_zna-2017-0036_aff_012_w2aab2b8d289b1b7b1aab1b4c17Aa}

Superior Title: Zeitschrift für Naturforschung A. 72(6):567-572

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2017-0036/html

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12

Academic Journal

Optical Response of Mixed Molybdenum Dichalcogenides for Solar Cell Applications Using the Modified Becke–Johnson Potential

Authors: Ahuja, Ushma^{aff1_w2aab2b8c34b1b7b1aab1b4b5Aa}, Joshi, Ritu^{aff2_w2aab2b8c34b1b7b1aab1b4b6Aa}, Kothari, D.C.^{aff3_w2aab2b8c34b1b7b1aab1b4b7Aa}, Tiwari, Harpal^{aff4_w2aab2b8c34b1b7b1aab1b4b8Aa}, Venugopalan, K.^{aff2_w2aab2b8c34b1b7b1aab1b4b6Aa}

Superior Title: Zeitschrift für Naturforschung A. 71(3):213-223

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2015-0393/html

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13

Academic Journal

Importance of Unit Cells in Accurate Evaluation of the Characteristics of Graphene

Authors: Sabzyan, Hassan^{aff1_w2aab2b8d231b1b7b1aab1b4b2Aa}, Sadeghpour, Narges^{aff1_w2aab2b8d231b1b7b1aab1b4b2Aa}

Superior Title: Zeitschrift für Naturforschung A. 71(4):315-320

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2015-0444/html

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14

Academic Journal

First-Principles Study of Electronic, Elastic, and Optical Properties of Yb:CaF2 Crystals

Authors: Qi, Yuan-Yuan^{aff1_w2aab2b8d206b1b7b1aab1b4b5Aa}, Li, Zhi-Guo^{aff1_w2aab2b8d206b1b7b1aab1b4b5Aa}, Cheng, Yan^{aff1_w2aab2b8d206b1b7b1aab1b4b5Aa aff2_w2aab2b8d206b1b7b1aab1b4b6Aa}, Chen, Xiang-Rong^{aff1_w2aab2b8d206b1b7b1aab1b4b5Aa}, Ji, Guang-Fu^{aff3_w2aab2b8d206b1b7b1aab1b4b7Aa}

Superior Title: Zeitschrift für Naturforschung A. 70(11):889-896

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2015-0223/html

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15

Academic Journal

Optoelectronic and Magnetic Properties of Eu2Si5N8: An Ab-initio Study

Authors: Azam, Sikander^{aff1_w2aab2b8d117b1b7b1aab1b4b6Aa}, Khan, Saleem Ayaz^{aff1_w2aab2b8d117b1b7b1aab1b4b6Aa}, Khenata, R.^{aff2_w2aab2b8d117b1b7b1aab1b4b7Aa}, Murtaza, G.^{aff3_w2aab2b8d117b1b7b1aab1b4b8Aa}, Omran, S. Bin^{aff4_w2aab2b8d117b1b7b1aab1b4b9Aa}, Muhammad, Saleh^{aff5_w2aab2b8d117b1b7b1aab1b4c10Aa}

Superior Title: Zeitschrift für Naturforschung A. 70(11):897-904

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2015-0187/html

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16

Academic Journal

Structural, Thermodynamic, Elastic, and Electronic Properties of α-SnS at High Pressure from First-Principles Investigations

Authors: Liu, Chun Mei^{aff1_w2aab2b8d446b1b7b1aab1b4b3Aa}, Xu, Chao^{aff1_w2aab2b8d446b1b7b1aab1b4b3Aa}, Duan, Man Yi^{aff2_w2aab2b8d446b1b7b1aab1b4b4Aa}

Superior Title: Zeitschrift für Naturforschung A. 70(11):949-960

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2015-0293/html

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17

Academic Journal

First-Principles Study of Electronic and Elastic Properties of Hexagonal Layered Crystal MoS2 Under Pressure

Authors: Yuan, Jiao-Nan^{aff1_w2aab2b8d477b1b7b1aab1b4b5Aa}, Cheng, Yan^{aff1_w2aab2b8d477b1b7b1aab1b4b5Aa aff2_w2aab2b8d477b1b7b1aab1b4b6Aa}, Zhang, Xiu-Qing^{aff1_w2aab2b8d477b1b7b1aab1b4b5Aa}, Chen, Xiang-Rong^{aff1_w2aab2b8d477b1b7b1aab1b4b5Aa}, Cai, Ling-Cang^{aff3_w2aab2b8d477b1b7b1aab1b4b7Aa}

Superior Title: Zeitschrift für Naturforschung A. 70(7):529-537

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2015-0102/html

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18

Academic Journal

Explorations of Crystalline Effects on 4-(Benzyloxy)Benzaldehyde Properties

Authors: Harismah, Kun^{aff1_w2aab2b8c75b1b7b1aab1b4b3Aa}, Ozkendir, O. Murat^{aff2_w2aab2b8c75b1b7b1aab1b4b4Aa}, Mirzaei, Mahmoud^{aff3_w2aab2b8c75b1b7b1aab1b4b5Aa}

Superior Title: Zeitschrift für Naturforschung A. 70(12):1013-1018

Availability: https://www.degruyter.com/document/doi/10.1515/zna-2015-0134/html

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