Raman and IR spectra of a 2D Thiophene-Tetrathia-Annulene monolayer calculated via density-functional theory

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2021.125181 ◽

2022 ◽

Vol 275 ◽

pp. 125181

Author(s):

V.S. Prudkovskiy ◽

K.P. Katin ◽

M.M. Maslov

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Raman And Ir Spectra

Download Full-text

Density functional theory studies on the Raman and IR spectra of meso-tetraphenylporphyrin diacid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.03.015 ◽

2005 ◽

Vol 62 (4-5) ◽

pp. 850-862 ◽

Author(s):

Lian-Cai Xu ◽

Zun-Yun Li ◽

Wei Tan ◽

Tian-Jing He ◽

Fan-Chen Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Raman And Ir Spectra

Download Full-text

Theoretical Raman and IR spectra of tegafur and comparison of molecular electrostatic potential surfaces, polarizability and hyerpolarizability of tegafur with 5-fluoro-uracil by density functional theory

The Journal of Atomic and Molecular Sciences ◽

10.4208/jams.032510.042010a ◽

2010 ◽

Vol 1 (3) ◽

pp. 201-214 ◽

Author(s):

O. Prasad

Keyword(s):

Density Functional Theory ◽

Electrostatic Potential ◽

Density Functional ◽

Molecular Electrostatic Potential ◽

Potential Surfaces ◽

Functional Theory ◽

Raman And Ir Spectra

Download Full-text

A density functional theory analysis of Raman and IR spectra of 2-adamantanone

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00367-6 ◽

2002 ◽

Vol 594 (1-2) ◽

pp. 79-88 ◽

Author(s):

Lahorija Bistričić ◽

Ljupčo Pejov ◽

Goran Baranović

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory ◽

Raman And Ir Spectra

Download Full-text

Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids Probed Using Density Functional Theory

Journal of Molecular Modeling ◽

10.1007/s00894-021-04796-z ◽

2021 ◽

Vol 27 (6) ◽

Author(s):

Muraledharan Shyama ◽

Senthilkumar Lakshmipathi

Keyword(s):

Density Functional Theory ◽

Ionic Liquids ◽

Density Functional ◽

Functional Theory

Download Full-text

Molecular structure and vibrational IR spectra of the system and its thio and seleno analogs: density functional theory versus conventional ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(95)09075-4 ◽

1996 ◽

Vol 376 (1-3) ◽

pp. 325-342 ◽

Author(s):

Józef S. Kwiatkowski ◽

Jerzy Leszczynski

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio Calculations ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Download Full-text

Density functional theory studies on molecular structure and IR spectra of 9-methyladenine: A scaled quantum mechanical force field approach

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(2000)76:6<686::aid-qua2>3.0.co;2-b ◽

2000 ◽

Vol 76 (6) ◽

pp. 686-699 ◽

Author(s):

Ying Xue ◽

Daiqian Xie ◽

Guosen Yan

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Mechanical Force ◽

Quantum Mechanical ◽

Functional Theory ◽

Download Full-text

Molecular structure, IR spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole by density functional theory and ab initio Hartree–Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.05.026 ◽

2009 ◽

Vol 74 (1) ◽

pp. 168-173 ◽

Author(s):

Xiao-Hong Li ◽

Zheng-Xin Tang ◽

Xian-Zhou Zhang

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Download Full-text

The investigation of structure and IR spectra for hydrated potassium ion clusters K+(H2O)n=1–16 by density functional theory*

The European Physical Journal D ◽

10.1140/epjd/e2016-60529-7 ◽

2016 ◽

Vol 70 (11) ◽

Author(s):

Fayan Zhu ◽

Hongxia Zhou ◽

Yongquan Zhou ◽

Juntao Miao ◽

Chunhui Fang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Potassium Ion ◽

Functional Theory ◽

Download Full-text

Density functional theory study of the FT-IR spectra of phthalimide and N-bromophthalimide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.02.051 ◽

2005 ◽

Vol 62 (4-5) ◽

pp. 918-925 ◽

Author(s):

V. Krishnakumar ◽

V. Balachandran ◽

T. Chithambarathanu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Download Full-text

Structures, Stability, Vibration Entropy and IR Spectra of Hydrated Calcium Ion Clusters [Ca(H2O)n]2+(n= 1−20, 27): A Systematic Investigation by Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp102588m ◽

2010 ◽

Vol 114 (28) ◽

pp. 7595-7603 ◽

Author(s):

X. L. Lei ◽

B. C. Pan

Keyword(s):

Density Functional Theory ◽

Calcium Ion ◽

Density Functional ◽

Systematic Investigation ◽

Functional Theory ◽

Ion Clusters ◽

Hydrated Calcium

Download Full-text