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Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations.
Suhasini M, Sailatha E, Gunasekaran S, Ramkumaar GR. Suhasini M, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Apr 15;141:252-62. doi: 10.1016/j.saa.2015.01.059. Epub 2015 Jan 31. Spectrochim Acta A Mol Biomol Spectrosc. 2015. PMID: 25682215
A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO …
A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribut …
Quantum mechanical, spectroscopic and docking studies of (2E)-1-(4-aminophenyl)-3-(4-benzyloxyphenyl)-prop-2-en-1-one Chalcone derivative by density functional theory - A prospective respiratory drug.
Hannah Clara T, Muthu S, Christian Prasana J. Hannah Clara T, et al. Mater Today Proc. 2022;50:2816-2825. doi: 10.1016/j.matpr.2020.08.804. Epub 2020 Nov 5. Mater Today Proc. 2022. PMID: 33173755 Free PMC article.
Vibrational assignments of wave numbers with PED (potential energy distribution) was done using VEDA software and the quantum chemical calculations of the molecular geometry were scaled using quantum mechanics. ...
Vibrational assignments of wave numbers with PED (potential energy distribution) was done using VEDA software and the quantum chemica …
DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid.
Renuga Devi TS, Sharmi kumar J, Ramkumaar GR. Renuga Devi TS, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 25;137:761-77. doi: 10.1016/j.saa.2014.08.121. Epub 2014 Sep 6. Spectrochim Acta A Mol Biomol Spectrosc. 2015. PMID: 25262144
The complete assignments were performed based on the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and an …
The complete assignments were performed based on the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibratio …
DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol.
Renuga Devi TS, Sharmi kumar J, Ramkumaar GR. Renuga Devi TS, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:214-22. doi: 10.1016/j.saa.2014.04.152. Epub 2014 May 15. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24945862
The complete assignments were performed on the basis of the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment …
The complete assignments were performed on the basis of the Potential Energy Distribution (PED) of the vibrational modes, calculated using V …
Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method.
Kuruvilla TK, Prasana JC, Muthu S, George J, Mathew SA. Kuruvilla TK, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2018 Jan 5;188:382-393. doi: 10.1016/j.saa.2017.07.029. Epub 2017 Jul 21. Spectrochim Acta A Mol Biomol Spectrosc. 2018. PMID: 28756257
The vibrational assignments and the calculation of Potential Energy Distribution (PED) were carried out using the Vibrational Energy Distribution Analysis (VEDA) software. Molecular electrostatic potential was calculated for the title compound to predict the reactive sites …
The vibrational assignments and the calculation of Potential Energy Distribution (PED) were carried out using the Vibrational Energy Distrib …
Proceedings of the 8th Annual Conference on the Science of Dissemination and Implementation : Washington, DC, USA. 14-15 December 2015.
Chambers D, Simpson L, Hill-Briggs F, Neta G, Vinson C, Chambers D, Beidas R, Marcus S, Aarons G, Hoagwood K, Schoenwald S, Evans A, Hurford M, Rubin R, Hadley T, Barg F, Walsh L, Adams D, Mandell D, Martin L, Mignogna J, Mott J, Hundt N, Kauth M, Kunik M, Naik A, Cully J, McGuire A, White D, Bartholomew T, McGrew J, Luther L, Rollins A, Salyers M, Cooper B, Funaiole A, Richards J, Lee A, Lapham G, Caldeiro R, Lozano P, Gildred T, Achtmeyer C, Ludman E, Addis M, Marx L, Bradley K, VanDeinse T, Wilson AB, Stacey B, Powell B, Bunger A, Cuddeback G, Barnett M, Stadnick N, Brookman-Frazee L, Lau A, Dorsey S, Pullmann M, Mitchell S, Schwartz R, Kirk A, Dusek K, Oros M, Hosler C, Gryczynski J, Barbosa C, Dunlap L, Lounsbury D, O’Grady K, Brown B, Damschroder L, Waltz T, Powell B, Ritchie M, Waltz T, Atkins D, Imel ZE, Xiao B, Can D, Georgiou P, Narayanan S, Berkel C, Gallo C, Sandler I, Brown CH, Wolchik S, Mauricio AM, Gallo C, Brown CH, Mehrotra S, Chandurkar D, Bora S, Das A, Tripathi A, Saggurti N, Raj A, Hughes E, Jacobs B, Kirkendall E, Loeb D, Trinkley K, Yang M, Sprowell A, Nease D, Lyon A, Lewis C, Boyd M, Melvin A, Nicodimos S, Liu F, Jungbluth N, Lyon A, Lewis C, Boyd M, Melv… See abstract for full author list ➔ Chambers D, et al. Implement Sci. 2016 Aug 1;11 Suppl 2(Suppl 2):100. doi: 10.1186/s13012-016-0452-0. Implement Sci. 2016. PMID: 27490260 Free PMC article.
A1 Introduction to the 8(th) Annual Conference on the Science of Dissemination and Implementation: Optimizing Personal and Population Health David Chambers, Lisa Simpson D1 Discussion forum: Population health D&I research Felicia Hill-Briggs D2 Discussion forum: Global health …
A1 Introduction to the 8(th) Annual Conference on the Science of Dissemination and Implementation: Optimizing Personal and Population Health …