
[Related PubMed/MEDLINE] Total Number of Papers: 91



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No. 
Year 
Title 
Cooccurring Abbreviation 
1 
2020 
Tri and Tetranuclear MetalString Complexes with Metallophilic d10 d10 Interactions. 
AIM, ELID, NCI, RSBIs 
2 
2020 
Utility of dualenergy CT for predicting the vascularity of meningiomas. 
BV, DECT, PCT, ROIs 
3 
2019 
A new way of studying chemical reactions: a handinhand URVA and QTAIM approach. 
PES, QTAIM, URVA 
4 
2019 
Improving automatic contrast agent extraction system using monochromatic CT number. 
CT, GmCT, mCT, ROV 
5 
2019 
Polarization of Electron Density Databases of Transferable Multipolar Atoms. 
 
6 
2019 
Rotatory Response of Molecular Electron Momentum Densities in Linear, Homogeneous Weak Electric Fields : A Topographical Analysis. 
EMD, ESP 
7 
2019 
Towards a generalised development of synthetic CT images and assessment of their dosimetric accuracy. 
CT, HLUT, MR, simED 
8 
2019 
Using the iterative kV CBCT reconstruction on the Varian Halcyon linear accelerator for radiation therapy planning for pelvis patients. 
iCBCT, TPS 
9 
2018 
Accuracy of electron density, effective atomic number, and iodine concentration determination with a duallayer dualenergy computed tomography system. 
DLDECT 
10 
2018 
Density scaling of phantom materials for a 3D dose verification system. 
DSF, IMRT, PD, PMMA, PWDT, TPRs 
11 
2018 
Determination of chemical identity and occupancy from experimental density maps. 
CD, ESP 
12 
2018 
Electron Density of Adipose Tissues Determined by PhaseContrast Computed Tomography Provides a Measure for Mitochondrial Density and Fat Content. 
BAT, PCCT, WAT 
13 
2018 
FALDIbased criterion for and the origin of an electron density bridge with an associated (3,1) critical point on Bader's molecular graph. 
 
14 
2018 
FALDIbased decomposition of an atomic interaction line leads to 3D representation of the multicenter nature of interactions. 
AILs, FALDI 
15 
2018 
Improved differentiation between high and lowgrade gliomas by combining dualenergy CT analysis and perfusion CT. 
CBV, CT, rCBV, ROC 
16 
2018 
Spectroscopic and molecular structure (monomeric and dimeric model) investigation of Febuxostat: A combined experimental and theoretical study. 
AIM, FXT, MEPS 
17 
2018 
The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations. 
GBP, NCI 
18 
2018 
Tolerance levels of CT number to electron density table for photon beam in radiotherapy treatment planning system. 
CTED, FFF, TMR 
19 
2017 
A review of substitute CT generation for MRIonly radiation therapy. 
MAE, sCT 
20 
2017 
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density. 
IGM 
21 
2017 
Couch modelling for volumetric modulated arc therapy (VMAT). 
HU, VMAT 
22 
2017 
Technical Note: Is bulk electron density assignment appropriate for MRIonly based treatment planning for lung cancer? 
DVPs, IMRT, ITV, PTV, rED, RT 
23 
2016 
Computed tomography imaging parameters for inhomogeneity correction in radiation treatment planning. 
CT, DVH, FOV, IMRT 
24 
2016 
MRIbased IMRT planning for MRlinac: comparison between CT and MRIbased plans for pancreatic and prostate cancers. 
CT, DVPs, IMRT, MRI, NST, OARs, PTV, rED, RT, TMF 
25 
2016 
Source Function applied to experimental densities reveals subtle electrondelocalization effects and appraises their transferability properties in crystals. 
BAB, SF 
26 
2015 
A combined experimental and theoretical studies on FTIR, FTRaman and UVvis spectra of 2chloro3quinolinecarboxaldehyde. 
2Cl3QC, d,p, DFT, ICT, NBO, NLO 
27 
2015 
A study of vibrational spectra and investigations of charge transfer and chemical bonding features of 2chloro benzimidazole based on DFT computations. 
CBZ, ICT 
28 
2015 
Quantum chemical calculations on elucidation of molecular structure and spectroscopic insights on 2amino4methoxy6methylpyrimidine and 2amino5bromo6methyl4pyrimidinola comparative study. 
ABMP, AMMP, DFT, GIAO, NBO, TDDFT 
29 
2015 
Quantum mechanical study and spectroscopic (FTIR, FTRaman, (13)C, (1)H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2acetoxybenzoic acid by density functional methods. 
ICT, NBO, NMR, SQMFF 
30 
2015 
Spectroscopic investigation (FTIR spectrum), NBO, HOMOLUMO energies, NLO and thermodynamic properties of 8MethylNvanillyl6nonenamideby DFT methods. 
FTIR, ICT, NBO 
31 
2015 
Study on conformational stability, molecular structure, vibrational spectra, NBO, TDDFT, HOMO and LUMO analysis of 3,5dinitrosalicylic acid by DFT techniques. 
3,5DNSA, NBO, TDDFT, TED 
32 
2015 
Vibrational spectra, NBO, HOMOLUMO and conformational stability studies of 4hydroxythiobenzamide. 
HTB, ICT, MESP, NBO, TDDFT 
33 
2014 
A stoichiometric calibration method for dual energy computed tomography. 
CT, DECT, EAN, HU 
34 
2014 
Experimental and theoretical investigation of pn alkoxy benzoic acid based liquid crystals  a DFT approach. 
DFT, FTIR, HOMO, LUMO, MEP, NBO 
35 
2014 
FTIR, FTRaman spectra and ab initio HF and DFT calculations of 7chloro5(2chlorophenyl)3hydroxy2,3dihydro1H1,4benzodiazepin2one. 
ICT, NBO 
36 
2014 
FTIR and Raman spectra, electronic spectra and normal coordinate analysis of N,Ndimethyl3phenyl3pyridin2ylpropan1amine by DFT method. 
FTIR, NBO, NCA, SQMFF 
37 
2014 
Molecular orbital studies (hardness, chemical potential, electronegativity and electrophilicity), vibrational spectroscopic investigation and normal coordinate analysis of 5{1hydroxy2[(propan2yl)amino]ethyl}benzene1,3diol. 
ICT, NBO, PED 
38 
2014 
Molecular structure, normal coordinate analysis, harmonic vibrational frequencies, NBO, HOMOLUMO analysis and detonation properties of (S)2(2oxopyrrolidin1yl) butanamide by density functional methods. 
DFT, HOF, NBO, NCA, SQMFF 
39 
2014 
Revisiting the bilayer structures of fluid phase phosphatidylglycerol lipids: Accounting for exchangeable hydrogens. 
NSLD, PG 
40 
2014 
Spectroscopic analysis of 3Bromodiphenylamine with experimental techniques and quantum chemical calculations. 
3BDPA, DFT, ICT, MEP, NBO, PED 
41 
2014 
The feasibility of utilizing pseudo CTdata for online MRI based treatment plan adaptation for a stereotactic radiotherapy treatment of spinal bone metastases. 
GPR, pCT, TV 
42 
2014 
The spectroscopic (FTIR, FTRaman and NMR), first order hyperpolarizability and HOMOLUMO analysis of 2mercapto4(3H)quinazolinone. 
2MQ, DFT, GIAO, HOMO, LUMO, MESP, NBO, TDDFT 
43 
2014 
Vibrational spectra (FTIR and FTRaman), molecular structure, natural bond orbital, and TDDFT analysis of LAsparagine Monohydrate by Density Functional Theory approach. 
ICT, LAM, NBO, TDDFT 
44 
2013 
Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N(4nitro2phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods. 
DFT, ICT, MEP, NBO, PED 
45 
2013 
FTIR, FTRAMAN, NMR, spectra, normal coordinate analysis, NBO, NLO and DFT calculation of N,Ndiethyl4methylpiperazine1carboxamide molecule. 
DFT, FTIR, GIAO, ICT, MEP, NBO, NCA, NLO, NMR, NND4MC 
46 
2013 
Gemstone spectral imaging: determination of CT to ED conversion curves for radiotherapy treatment planning. 
CT, GSI, HU, RTP 
47 
2013 
Molecular structure, intramolecular hydrogen bonding and vibrational spectral investigation of 2fluoro benzamidea DFT approach. 
2FBA, DFT, GIAO, NBO, TDDFT 
48 
2013 
Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TDDFT calculations and biological activity analysis of antioxidant drug 7hydroxycoumarin. 
7HC, NBO, NCA, SQMFF, TDDFT 
49 
2013 
Molecular structure, spectroscopic (FTIR, FTRaman) studies and firstorder molecular hyperpolarizabilities, HOMOLUMO, NBO analysis of 2hydroxyptoluic acid. 
DFT, HF 
50 
2013 
NBO, NMR, UV, FTIR, FTRaman spectra and molecular structure (monomeric and dimeric structures) investigation of 4Chloro3,5Xylenol: a combined experimental and theoretical study. 
CXL, EA, GIAO, ICT, IP, NMR 
51 
2013 
Quantum chemical studies, vibrational analysis, molecular structure, first order hyper polarizability, NBO and HOMOLUMO analysis of 3hydroxybenzaldehyde and its cation. 
3HBA, d,p, ICT, NBO, NLO, TGA 
52 
2013 
The spectroscopic (FTIR, FTRaman and UVVis spectra), DFT and normal coordinate computations of mnitromethylbenzoate. 
ICT, MNMB, NBO, NCA, SQMFF, TDDFT 
53 
2013 
Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TDDFT and thermodynamic analysis of 4amino3hydroxy1naphthalenesulfonic acid by DFT approach. 
4A3HNSA, ICT, NBO, NLO, TDDFT 
54 
2013 
Vibrational spectra, NBO analysis, first order hyperpolarizabilities, thermodynamic functions and NMR chemical shielding anisotropy (CSA) parameters of 5nitro2furoic acid by ab initio HF and DFT calculations. 
CSA 
55 
2013 
Vibrational spectroscopic (FTIR and FTRaman) studies, natural bond orbital analysis and molecular electrostatic potential surface of Isoxanthopterin. 
DFT, GIAO, ICT, NBO 
56 
2012 
An investigation into factors affecting electron density calibration for a megavoltage conebeam CT system. 
MUs, MV CBCT 
57 
2012 
Molecular structure, vibrational, UV, NMR, hyperpolarizability, NBO and HOMOLUMO analysis of Pteridine2,4dione. 
d,p, DFT, GIAO, NBO, TDDFT 
58 
2012 
Quantum mechanical study of the structure and spectroscopic (FTIR, FTRaman, 13C, 1H and UV), NBO and HOMOLUMO analysis of 2quinoxaline carboxylic acid. 
2QCA, DFT, GIAO, NBO, TDDFT 
59 
2012 
Revealing noncovalent interactions in molecular crystals through their experimental electron densities. 
NCI, RDG 
60 
2012 
Spectroscopic, electronic structure and natural bond analysis of 2aminopyrimidine and 4aminopyrazolo[3,4d]pyrimidine: a comparative study. 
2AP, 4APP, GIAO, NBO, TDDFT, TED 
61 
2012 
SUEI37: A Renewed Look at CT Numbers as Encountered in the Diagnostic and Therapeutic Range. 
LAC 
62 
2012 
Vibrational and electronic absorption spectral studies of 5amino1(4bromophenyl)3phenyl1Hpyrazole. 
ICT, NBO, NCA, SQMFF 
63 
2012 
Vibrational spectral investigation and Natural Bond Orbital analysis of antirheumatoid drug ethyl 4nitrophenylacetateDFT approach. 
ENPA, ICT, NBO, PED 
64 
2012 
WEGBRCD04: Development of Automated Determination Method of Robust Beam Directions against Patient Setup Errors Based on Spatial Distribution of Electron Density in Particle Therapy. 
BEV, CT, PTV 
65 
2011 
Conformational stability, the spectroscopic (FTIR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8diphenylimidazo[1,2alpha]pyrazine molecule by ab initio HF and density functional methods. 
ICT, NBO 
66 
2011 
Electron density of two bioactive oligocyclic indole and oxindole derivatives obtained from loworder Xray data and invariom application. 
ESPs, QTAIM 
67 
2011 
Influence of electron density spatial distribution and Xray beam quality during CT simulation on dose calculation accuracy. 
CT, HU 
68 
2011 
Molecular structure, vibrational spectroscopic (FTIR, FTRaman), UV and NBO analysis of 2chlorobenzonitrile by density functional method. 
2ClBN, ICT, NBO, NCA, SQMFF, TDDFT 
69 
2011 
Quantum mechanical and spectroscopic (FTIR, FTRaman, 13C, 1H and UV) investigations of antiepileptic drug Ethosuximide. 
DFT, ETX, FTRaman, FTIR, GIAO, ICT, NBO, NMR, TDDFT 
70 
2011 
Quantum mechanical study of the structure and spectroscopic (FTIR, FTRaman, 13C, 1H and UV), ﬁrst order hyperpolarizabilities, NBO and TDDFT analysis of the 4methyl2cyanobiphenyl. 
4M2CBP, DFT, FTIR, GIAO, ICT, NBO, NCA, NMR, SQMFF, TDDFT 
71 
2011 
Reactivity differences between alpha,betaunsaturated carbonyls and hydrazones investigated by experimental and theoretical electron density and electron localizability analyses. 
ELI 
72 
2010 
Molecular structure, anharmonic vibrational frequencies and NBO analysis of naphthalene acetic acid by density functional theory calculations. 
ICT, NAA, NBO 
73 
2010 
Square coordinated MnO(2)units in BiMn(7)O(12). 
HRSXRD, MPF 
74 
2010 
The spectroscopic (FTIR, FTIR gas phase, FTRaman and UV) and NBO analysis of 4Hydroxypiperidine by density functional method. 
4HP, ICT, NBO, NCA, SQMFF, TDDFT 
75 
2009 
Cone beam computerized tomography: the effect of calibration of the Hounsfield unit number to electron density on dose calculation accuracy for adaptive radiation therapy. 
CBCT, HU 
76 
2009 
Dose calculation accuracy using conebeam CT (CBCT) for pelvic adaptive radiotherapy. 
CBCT, HU, OBI 
77 
2009 
Environmental effects on charge densities of biologically active molecules: do molecule crystal environments indeed approximate protein surroundings? 
QM/MM 
78 
2009 
Experimental chargedensity study of paracetamolmultipole refinement in the presence of a disordered methyl group. 
KRMM 
79 
2009 
How to make the ionic SiO bond more covalent and the SiOSi linkage a better acceptor for hydrogen bonding. 
ELF 
80 
2008 
Analysis of vibrational spectra of Lalanylglycine based on density functional theory calculations. 
DFT, Lalagly, NBO, NCA, PES, SQMFF 
81 
2008 
Calibration of megavoltage conebeam CT for radiotherapy dose calculations: correction of cupping artifacts and conversion of CT numbers to electron density. 
MVCBCT 
82 
2008 
Collective motions of rigid fragments in protein structures from smoothed electron density distributions. 
ANM, GNM 
83 
2008 
Experimental bond critical point and local energy density properties determined for MnO, FeO, and CoO bonded interactions for tephroite, Mn2SiO4, fayalite, Fe2SiO4, and Co2SiO4 olivine and selected organic metal complexes: comparison with properties calculated for nontransition and transition metal MO bonded interactions for silicates and oxides. 
BCP 
84 
2008 
Insight into markovnikov reactions of alkenes in terms of ab initio and molecular face theory. 
AM, MF 
85 
2008 
MRIbased treatment planning with electron density information mapped from CT images: a preliminary study. 
CT, IMRT, MRI, RT 
86 
2006 
Extension of the experimental electron density analysis to metastable states: a case example of the spin crossover complex Fe(btr)2(NCS)2.H2O. 
HS, LS 
87 
2005 
Electron density distribution in stacked benzene dimers: a new approach towards the estimation of stacking interaction energies. 
 
88 
2005 
Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands. 
 
89 
2004 
Hierarchical analysis of promolecular full electrondensity distributions: description of protein structure fragments. 
PASA 
90 
2003 
Investigation of ZrC, ZrN, and potential agostic interactions in an organozirconium complex by experimental electron density analysis. 
 
91 
2001 
Experimental electron density in the triclinic phase of Co2(CO)6(muCO)(muC4O2H2) at 120 K. 
 
