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Abbreviation: d,p
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Long Form No. Long Form Research Area Co-occurring Abbreviation PubMed/MEDLINE Info. (Year, Title)
DFT/B3LYP/6-311++G
(228 times)
Chemistry
(87 times)
DFT (24 times)
MEP (14 times)
NLO (13 times)
<-- triplebond HO-C=C-N=N triplebond Ketohydrazone-Azoenol system. A variable-temperature X-ray crystallographic and DFT computational study. -->2002 The nature of solid-state N-H triplebondO/O-H triplebond N tautomeric competition in resonant systems. Intramolecular proton transfer in low-barrier hydrogen bonds formed by the triplebond O=C-C=N-NH triple bond --> <-- triplebond HO-C=C-N=N triplebond Ketohydrazone-Azoenol system. A variable-temperature X-ray crystallographic and DFT computational study.
DFT calculations at the B3LYP/6-311++G
(50 times)
Chemistry
(38 times)
DFT (5 times)
TDDFT (3 times)
PED (2 times)
2005 DFT-GIAO study of aryltetralin lignan lactones: conformational analyses and chemical shifts calculations.
DFT/B3LYP method with 6-311++G
(44 times)
Molecular Biology
(34 times)
NBO (17 times)
MEP (14 times)
PED (8 times)
2009 Theoretical investigation of N-nitrosodimethylamine formation from dimethylamine nitrosation catalyzed by carbonyl compounds.
density functional theory B3LYP/6-31G
(41 times)
Chemistry
(26 times)
NBO (4 times)
AIM (2 times)
BDEs (2 times)
2002 A density-functional study of the mechanism for the diastereoselective epoxidation of chiral allylic alcohols by the titanium peroxy complexes.
determined at the B3LYP/6-311+G
(37 times)
Chemistry
(26 times)
BDEs (4 times)
DFT (4 times)
CID (3 times)
1996 Theoretical Analysis of Reactions between Phosphanylnitrenes and Boranes: The Fate of the Adducts.
DFT (B3LYP) with 6-311++G
(16 times)
Molecular Biology
(12 times)
MEP (6 times)
NBO (5 times)
PED (4 times)
2011 Quantum chemical studies of FT-IR and Raman spectra of methyl 2,5-dichlorobenzoate.
DFT-B3LYP gradient calculations employing 6-31G
(10 times)
Molecular Biology
(10 times)
NBO (8 times)
NLMO (7 times)
9M2HFC (1 time)
2013 Quantum chemical calculations, vibrational studies, HOMO-LUMO and NBO/NLMO analysis of 2-bromo-5-nitrothiazole.
DFT/B3LYP utilizing 6-311G
(8 times)
Molecular Biology
(7 times)
HMQNP (1 time)
HPHP (1 time)
MR (1 time)
2011 On the spectroscopic analyses of (E)-3-(dicyclopropyl methylene)-dihydro-4-[1-(2,5 dimethylfuran-3-yl) ethylidene]furan-2,5-dione.
DFT B3LYP functional with 6-31+G
(6 times)
Molecular Biology
(3 times)
GIAO (2 times)
2AT (1 time)
4AT (1 time)
2006 Ab initio study of 2,4-substituted azolidines. II. Amino-imino tautomerism of 2-aminothiazolidine-4-one and 4-aminothiazolidine-2-one in water solution.
10  time-dependent DFT at B3LYP/6-31G
(5 times)
Chemical Phenomena
(2 times)
DFT (5 times)
BP (1 time)
FMO (1 time)
2016 Natural dye extracted from karkadah and its application in dye-sensitized solar cells: experimental and density functional theory study.
11  descriptors calculated at the B3LYP/6-31+G
(4 times)
Chemistry
(3 times)
DFT (1 time)
HB (1 time)
HOMO (1 time)
2004 Quantitative structure-activity relationship for cyclic imide derivatives of protoporphyrinogen oxidase inhibitors: a study of quantum chemical descriptors from density functional theory.
12  DFT (B3LYP) calculations with 6-31G
(4 times)
Molecular Biology
(4 times)
BSSE (1 time)
DFT (1 time)
FT-Raman (1 time)
2004 Ab initio and DFT studies of the vibrational spectra of hydrogen-bonded PhOH...(H2O)4 complexes.
13  PBE0-DCP/6-31+G
(4 times)
Chemistry, Physical
(3 times)
DCPs (1 time)
DFT (1 time)
DMF (1 time)
2012 Absorption spectra of PTCDI: a combined UV-Vis and TD-DFT study.
14  data and B3LYP/6-311++G
(3 times)
Chemistry
(2 times)
MAS (1 time)
PES (1 time)
2002 A solid-state (17)O nuclear magnetic resonance study of nucleic acid bases.
15  density functional calculations at X3LYP/6-31++G
(3 times)
Molecular Biology
(2 times)
CID (1 time)
DMMBA (1 time)
GIAO (1 time)
2007 Histidine, lysine, and arginine radical cations: isomer control via the choice of auxiliary ligand (L) in the dissociation of [CuII(L)amino acid]*2+ complexes.
16  diffraction, B3LYP/6-311G
(3 times)
Molecular Biology
(3 times)
COSMO (1 time)
DCNP (1 time)
DMPB (1 time)
2013 Spectroscopic and structural investigation of 2,5-dicarboxy-1-methylpyridinium inner salt.
17  done at the MP2/6-311++G
(3 times)
Chemistry
(3 times)
CPCM (1 time)
IHB (1 time)
MFA-3TC (1 time)
2006 Theoretical studies on the intramolecular hydrogen bond and tautomerism of 8-mercaptoquinoline in the gaseous phase and in solution using modern DFT methods.
18  dynamics simulations at the B3LYP/6-311+G
(3 times)
Chemistry
(3 times)
FEG (1 time)
FEP (1 time)
IRC (1 time)
2007 A direct dynamics trajectory study of F- + CH(3)OOH reactive collisions reveals a major non-IRC reaction path.
19  cc-pVTZ-f12//omegaB97X-D/6-311G
(2 times)
Chemistry
(2 times)
--- 2021 Theoretical Study of the Reaction of the Methylidyne Radical (CH; X2Pi) with 1-Butyne (CH3CH2CCH; X1A').
20  data obtained at B3LYP/6-311+G
(2 times)
Chemistry Techniques, Analytical
(1 time)
bq (1 time)
CID (1 time)
MKCs (1 time)
2019 Electrospray ionization tandem mass spectrometry of monoketone curcuminoids.
21  def2-TZVP and MP2/6-311++G
(2 times)
Biophysics
(2 times)
--- 2020 Microhydration of verbenone: how the chain of water molecules adapts its structure to the host molecule.
22  DFT approach at the B3LYP/6-31G
(2 times)
Chemistry
(2 times)
PCM (1 time)
2007 Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study.
23  DFT PBE0/6-311++G
(2 times)
Chemistry
(2 times)
GED (1 time)
MW (1 time)
2008 Ultrafast intersystem crossing in 1-nitronaphthalene. An experimental and computational study.
24  DFT PCM/UB3LYP/6-31++G
(2 times)
Chemistry
(2 times)
CTCs (1 time)
TCNE (1 time)
2017 Charge Transfer Complexes Formed by Heterocyclic Thioamides and Tetracyanoethylene: Experimental and Theoretical Study.
25  DFT study using B3LYP/6-311G
(2 times)
Molecular Biology
(1 time)
MIC (1 time)
2014 A DFT study of the ionization and electron attachment of 2-azido pyridine.
26  DFT using B3LYP/6-311+G
(2 times)
Chemistry
(2 times)
MCH (2 times)
c-3-MPE (1 time)
c-NTE (1 time)
2012 Photoisomerization of cis-1-(3-methyl-2-naphthyl)-2-phenylethene in glassy methylcyclohexane at 77 K.
27  DFT/HSEh1PBE/6-311G
(2 times)
Molecular Biology
(2 times)
DM (1 time)
ICT (1 time)
LO (1 time)
2017 Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV-Vis spectra, refractive index, band gap and NLO parameters.
28  DGDZVP2 or 6-31G
(2 times)
--- 2021 1H/13C chemical shift calculations for biaryls: DFT approaches to geometry optimization.
29  dihedral angles at B3LYP/6-31+G
(2 times)
Molecular Biology
(2 times)
PES (1 time)
2012 Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of 3-(2-(4-isopropylpiperazin-1-yl)-2-oxoethyl)-6-(4-methoxybenzoyl)benzo[d]thiazol-2(3H)-one.
30  dipeptide (GLDP) at the BPW91/6-31G
(2 times)
Chemistry
(1 time)
GLDP (2 times)
TMC (2 times)
2007 Vibrational-exciton couplings for the amide I, II, III, and A modes of peptides.
31  DLPNO-CCSD(T)/aug-cc-pVTZ//omegaB97XD/6-311++G
(2 times)
Biophysics
(2 times)
CID (1 time)
Ecol (1 time)
2018 Reactions of water with radical cations of guanine, 9-methylguanine, 2'-deoxyguanosine and guanosine: keto-enol isomerization, C8-hydroxylation, and effects of N9-substitution.
32  done at B3LYP/6-31G
(2 times)
Chemistry
(1 time)
DFT (1 time)
DFT-BS (1 time)
MEP (1 time)
2015 Quantum chemical investigation of meta-xylylene based one-dimensional polymer chain.
33  TD-DFT/B3LYP using 6-31G
(2 times)
Molecular Biology
(2 times)
FTIR (2 times)
NBO (2 times)
PED (2 times)
2013 Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.
34  (TD-DFT) analysis, at the B3LYP/6-31g
(1 time)
Chemistry
(1 time)
OQN (1 time)
TDDFT (1 time)
2014 Exploring the noninnocent character of electron rich pi-extended 8-oxyquinolate ligands in ruthenium(II) bipyridyl complexes.
35  (TD-DFT) at B3LYP/6-31G and B3LYP/6-311G
(1 time)
Biology
(1 time)
DFT (1 time)
HOMO and LUMO (1 time)
IR (1 time)
2020 Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes.
36  (TD-DFT) methods at the TD-PBE0/6-311+G
(1 time)
Chemistry
(1 time)
QM/MM (1 time)
TDDFT (1 time)
2008 Theoretical Investigation of the Geometries and UV-vis Spectra of Poly(l-glutamic acid) Featuring a Photochromic Azobenzene Side Chain.
37  5,6-dimethylbenzimidazole at the BP86/6-311G
(1 time)
Chemistry
(1 time)
CDA (1 time)
cpcm (1 time)
DFT (1 time)
2012 Electronic spectroscopy and computational studies of glutathionylco(III)balamin.
38  BLYP-D/TZP and B3LYP/6-31G
(1 time)
Crystallization
(1 time)
TDST (1 time)
2016 Variable-temperature X-ray diffraction study of structural parameters of NH---S hydrogen bonds in triethylammonium and pyridinium silanethiolates.
39  cc-pVQZ-F12//B2PLYP-D3/6-311++G
(1 time)
Biophysics
(1 time)
SOA (1 time)
2020 New theoretical insights into the reaction kinetics of toluene and hydroxyl radicals.
40  DAP are calculated using HF/6-31G
(1 time)
Molecular Biology
(1 time)
DAP (1 time)
TDDFT (1 time)
2012 Experimental (FT-IR, FT-Raman and UV-Vis) spectra and theoretical DFT investigations of 2,3-diaminophenazine.
41  data at CAM-B3LYP/6-31+G
(1 time)
Molecular Biology
(1 time)
IMT (1 time)
2015 Conformational landscape and low lying excited states of imatinib.
42  data at the TD-B3LYP/6-31+G
(1 time)
Chemistry
(1 time)
MD (1 time)
RBF (1 time)
2010 Absorption spectra of riboflavin--a difficult case for computational chemistry.
43  data computed at B3LYP/6-31+G
(1 time)
Molecular Biology
(1 time)
PEDs (1 time)
2015 Vibrational and electronic spectra of N-aryl ring substituted (Z)-N-(4-amino-5-(4-chlorophenyl)-3-phenylthiazol-2(3H)-ylidene)benzamide compounds.
44  data obtained at the mPW1K6-31+G
(1 time)
Biophysics
(1 time)
BSSE (1 time)
2012 Thermochemical analysis and kinetics aspects for a chemical model for camphene ozonolysis.
45  data showed that the B3LYP/6-31G
(1 time)
Chemistry
(1 time)
PED (1 time)
2009 Vibrational modeling of copper-histamine complexes: metal-ligand IR modes investigation.
46  decomposition of H3PO4 using M06-2X/6-311G
(1 time)
Molecular Biology
(1 time)
--- 2019 The reaction pathway analysis of phosphoric acid with the active radicals: a new insight of the fire-extinguishing mechanism of ABC dry powder.
47  def2-SV(P) and 6-31G
(1 time)
Molecular Biology
(1 time)
--- 2017 d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics.
48  def2-TZVP and ab initio MP2/6-311++G
(1 time)
Biophysics
(1 time)
--- 2020 Microsolvation of myrtenal studied by microwave spectroscopy highlights the role of quasi-hydrogen bonds in the stabilization of its hydrates.
49  def2-TZVPP//BP86/6-31G
(1 time)
--- 2018 Exploring the mechanism of the Pd-catalyzed spirocyclization reaction: a combined DFT and experimental study.
50  def2-TZVPP/CPCM//M06-2X/6-31+G
(1 time)
Chemistry
(1 time)
--- 2013 Theoretical exploration of the mechanism of riboflavin formation from 6,7-dimethyl-8-ribityllumazine: nucleophilic catalysis, hydride transfer, hydrogen atom transfer, or nucleophilic addition?
51  def2-TZVPP/IEFPCM//B97D/6-31+G
(1 time)
Chemistry
(1 time)
--- 2013 Zwitterions and unobserved intermediates in organocatalytic Diels-Alder reactions of linear and cross-conjugated trienamines.
52  def2-TZVPPD/SMD//M06-2X-D3/6-311+G
(1 time)
HSAB (1 time)
2021 Competition between N and O: use of diazine N-oxides as a test case for the Marcus theory rationale for ambident reactivity.
53  degradation mechanism at the IEFPCM/B3LYP/6-311++G
(1 time)
Molecular Biology
(1 time)
--- 2019 A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state.
54  degrees at B3LYP/6-31++G
(1 time)
Chemistry
(1 time)
--- 2008 Environmental photochemistry of nitro-PAHs: direct observation of ultrafast intersystem crossing in 1-nitropyrene.
55  densities from PBE0/6-31+G
(1 time)
Chemistry
(1 time)
--- 2011 Revisiting the effects of sequence and structure on the hydrogen bonding and pi-stacking interactions in nucleic acids.
56  density at the B3LYP/6-311G
(1 time)
Molecular Biology
(1 time)
--- 2018 Understanding the kinetics and molecular mechanism of unimolecular gas phase thermal decomposition of the alpha-ketoester methyl benzoylformate using RRKM and BET theories.
57  density by B3PW91/6-31+G
(1 time)
Chemistry
(1 time)
AIM (1 time)
MOs (1 time)
NBO (1 time)
2008 A computational study of tetrafluoro-[2.2]cyclophanes.
58  density functional approximation, 6-31+G
(1 time)
Chemistry
(1 time)
DFT (1 time)
SMD (1 time)
SMDsSAS (1 time)
2018 Quantum Chemical Calculation of p Kas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution.
59  Density functional B3LYP/cc-pVTZ and M06-2X/6-311++G
(1 time)
Biophysics
(1 time)
PES (1 time)
RRKM (1 time)
VTST (1 time)
2011 The association reaction between C2H and 1-butyne: a computational chemical kinetics study.
60  density functional CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G
(1 time)
Biophysics
(1 time)
--- 2021 The Reaction of o-Benzyne with Vinylacetylene: An Unexplored Way to Produce Naphthalene.
61  density functional computations at B3PW91/6-31G
(1 time)
Chemistry
(1 time)
--- 2009 Understanding the torquoselectivity in 8pi-electrocyclic cascade reactions: synthesis of fenestradienes versus cyclooctatrienes.
62  density functional theory calculations, X3LYP/6-311++G
(1 time)
Molecular Biology
(1 time)
--- 2011 Density-functional study on the equilibria in the ThDP activation.
63  density functionals; the PW91/6-311++G
(1 time)
Chemistry
(1 time)
CBS (1 time)
RIMP2 (1 time)
2007 Isomers of the uracil dimer: an ab initio benchmark study.
64  density, obtained by B3PW91/6-31+G
(1 time)
Chemistry
(1 time)
AIM (1 time)
MOs (1 time)
NBO (1 time)
2007 Computational study about through-bond and through-space interactions in [2.2]cyclophanes.
65  density-functional method at the B3LYP/6-31G
(1 time)
Chemistry
(1 time)
--- 2006 Quantum dynamics study on the product branching for the C(3P) + C2H2 reaction: cyclic-C3H versus linear-C3H.
66  Density-functional-theory calculations at the MPW1K/6-31+G
(1 time)
Chemistry
(1 time)
NBO (1 time)
2013 Theoretical and structural analysis of long C-C bonds in the adducts of polycyanoethylene and anthracene derivatives and their connection to the reversibility of Diels-Alder reactions.
67  dependent TD-DFT with B3lYP/6-311++G
(1 time)
Molecular Biology
(1 time)
AChE (1 time)
BChE (1 time)
DFT (1 time)
2017 Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds.
68  depicted at the UCCSD(T)/6-311++G
(1 time)
Biology
(1 time)
CI (1 time)
DFT (1 time)
PESs (1 time)
2020 Theoretical Insight into the Reaction Mechanism and Kinetics for the Criegee Intermediate of anti-PhCHOO with SO2.
69  deprotonation, calculated at the PBE0/6-31++G
(1 time)
Chemistry
(1 time)
--- 2011 Inductive effect: a quantum theory of atoms in molecules perspective.
70  derivatives at B3LYP/6-31G
(1 time)
Molecular Biology
(1 time)
--- 2014 Substituent effects on molecular properties of dicarba-closo-dodecarborane derivatives.
71  derivatives at the MP2/6-311++G
(1 time)
Chemistry
(1 time)
AIMs (1 time)
2010 Competition between hydrogen and dihydrogen bonding: interaction of B2H6 with CH3OH and CH(n)X(3-n)OH derivatives.
72  derivatives were investigated using B3LYP/6-31G
(1 time)
Molecular Biology
(1 time)
NBO (1 time)
2009 Quantum chemical investigation of intramolecular thione-thiol tautomerism of 1,2,4-triazole-3-thione and its disubstituted derivatives.
73  derived from B3LYP/6-31G
(1 time)
Chemistry
(1 time)
EPAC (1 time)
GDAC (1 time)
MAD (1 time)
2008 An efficient method for calculating atomic charges of peptides and proteins from electronic populations.
74  derived using cam-B3LYP/6-311++G
(1 time)
Chemistry
(1 time)
--- 2021 Conformations and Low-Frequency Intramolecular Motions of 1-Butanol, 1-Butanethiol, Iso-butanol, and Iso-butanethiol Investigated by Fourier Transform Microwave Spectroscopy Combined with Quantum Chemical Calculations.
75  derived using MP2/6-311++G
(1 time)
Chemistry
(1 time)
--- 2021 Conformations and Low-Frequency Intramolecular Motions of 1-Butanol, 1-Butanethiol, Iso-butanol, and Iso-butanethiol Investigated by Fourier Transform Microwave Spectroscopy Combined with Quantum Chemical Calculations.
76  described out the B3P86/6-31+G
(1 time)
Biomimetics
(1 time)
--- 2016 A novel l-leucine modified Sol-Gel-Carbon electrode for simultaneous electrochemical detection of homovanillic acid, dopamine and uric acid in neuroblastoma diagnosis.
77  designed and optimized with M06-2x/6-31G
(1 time)
Nanotechnology
(1 time)
DFT (1 time)
2018 Investigation of Functional Graphene/Cypermethrin Pesticide Molecules by Using Density Functional Theory Calculation.
78  detachment energies of the B3LYP/6-31++G
(1 time)
Biophysics
(1 time)
GC (1 time)
2010 Low-energy-barrier proton transfer induced by electron attachment to the guanine...cytosine base pair.
79  detailed HF and B3LYP/6-311++G
(1 time)
Molecular Biology
(1 time)
MESP (1 time)
MTHN (1 time)
NLO (1 time)
2014 Conformational analysis, UV-VIS, MESP, NLO and NMR studies of 6-methoxy-1,2,3,4-tetrahydronaphthalene.
80  detects the products of D
(1 time)
Biomedical Engineering
(1 time)
IEC (1 time)
TOF (1 time)
2013 Measuring time of flight of fusion products in an inertial electrostatic confinement fusion device for spatial profiling of fusion reactions.
81  determined at the reference MP2/6-31G
(1 time)
Molecular Biology
(1 time)
--- 2013 Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents.
82  determined for all stable B3LYP/6-311++G
(1 time)
Chemistry
(1 time)
--- 2003 Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory.
83  determined using B3LYP/LAN2LTZ+/6-311+G
(1 time)
Molecular Biology
(1 time)
PED (1 time)
2010 Experimental (FT-IR and FT-RS) and theoretical (DFT) studies of molecular structure and internal modes of [Mn(NH3)6](NO3)2.
84  deuteron stripping reactions, A
(1 time)
Medicine
(1 time)
--- 2013 Nonlocality in deuteron stripping reactions.
85  developed by reference to B3LYP/6-311+G
(1 time)
Chemistry
(1 time)
QM/MM (1 time)
vdW (1 time)
2009 Lennard-Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases.
86  DFT (B3LYP/LSDA) employing 6-311G
(1 time)
Molecular Biology
(1 time)
GIAO (1 time)
MESP (1 time)
MIME (1 time)
2013 Spectroscopic (FTIR, FT-Raman, 13C and 1H NMR) investigation, molecular electrostatic potential, polarizability and first-order hyperpolarizability, FMO and NBO analysis of 1-methyl-2-imidazolethiol.
87  DFT (LSDA/B3LYP/B3PW91) at 6-31G
(1 time)
Molecular Biology
(1 time)
3M12B (1 time)
PED (1 time)
TD-DFT (1 time)
2011 Vibrational investigation on FT-IR and FT-Raman spectra, IR intensity, Raman activity, peak resemblance, ideal estimation, standard deviation of computed frequencies analyses and electronic structure on 3-methyl-1,2-butadiene using HF and DFT (LSDA/B3LYP/B3PW91) calculations.
88  DFT (LSDA/B3LYP/B3PW91/MPW1PW91) methods with 6-311+G
(1 time)
Molecular Biology
(1 time)
3-CBA (1 time)
MESP (1 time)
2011 Vibrational investigation, molecular orbital studies and molecular electrostatic potential map analysis on 3-chlorobenzoic acid using hybrid computational calculations.
89  DFT and TDDFT/B3LYP/6-31++G
(1 time)
Chemistry
(1 time)
ESIPT (1 time)
2015 Photophysics of Derivatives of 3-Hydroxybenzo[c]coumarin.
90  DFT approach in M06L/6-311+G
(1 time)
Molecular Biology
(1 time)
--- 2019 The substituent effects on the [3+2] cycloaddition of nitrile oxides generated by photooxidation of arylazides to acetonitrile.
91  DFT approximation B3LYP/6-311+g
(1 time)
Biophysics
(1 time)
--- 2015 DFT calculation of the potential energy landscape topology and Raman spectra of type I CH4 and CO2 hydrates.
92  DFT at B3LYP-D3/6-31(F+)G
(1 time)
Biophysics
(1 time)
--- 2021 Polymorphic forms of antiandrogenic drug nilutamide: structural and thermodynamic aspects.
93  DFT at the MPW1PW91/6-31G
(1 time)
Biochemistry
(1 time)
QM (1 time)
SSCC (1 time)
2013 Configurational assignments of conformationally restricted bis-monoterpene hydroquinones: utility in exploration of endangered plants.
94  DFT computations at the B3LYP/TZVP//B3LYP/6-31+G
(1 time)
Chemistry
(1 time)
1R,3S (1 time)
SCI (1 time)
2002 The first enantiomerically pure [n]triangulanes and analogues: sigma-[n]helicenes with remarkable features.
95  DFT employing 6-311G
(1 time)
Molecular Biology
(1 time)
CML (1 time)
GIST (1 time)
2012 Study of polymorphism in imatinib mesylate: a quantum chemical approach using electronic and vibrational spectra.
96  DFT functional MPW1PW91 and 6-31G
(1 time)
Chemistry
(1 time)
--- 2007 Quantum mechanical calculations of conformationally relevant 1H and 13C NMR chemical shifts of N-, O-, and S-substituted calixarene systems.
97  DFT functional with B3LYP/6-311++G
(1 time)
Biology
(1 time)
PDNB (1 time)
2019 Functional insights of a molecular complex pyrazolium 3,5-dinitrobenzoate:3,5-dinitrobenzoic acid on infectious agents and ctDNA - A comparative biological screening and complementary theoretical calculations.
98  DFT method BP86/6-311++G
(1 time)
Chemistry Techniques, Analytical
(1 time)
GC (1 time)
HPLC (1 time)
SERS (1 time)
2020 Surface-Enhanced Raman Spectroscopy for Rapid Screening of Cinnamon Essential Oils.
99  DFT method employing 6-311++G
(1 time)
Molecular Biology
(1 time)
ADP (1 time)
CLP (1 time)
NBO (1 time)
2013 FT-Raman, FT-IR, UV spectroscopic, NBO and DFT quantum chemical study on the molecular structure, vibrational and electronic transitions of clopidogrel hydrogen sulfate form 1: a comparison to form 2.
100  DFT method using both b3lyp/6-311++G
(1 time)
Biotechnology
(1 time)
CL-Gly (1 time)
2020 Synthesis, antimicrobial activity, molecular docking and ADMET study of a caprolactam-glycine cluster.