Computational and Theoretical Chemistry

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Top Articles

#	Title	Journal	Year	Citations
1	Perspectives on halogen bonding and other σ-hole interactions: Lex parsimoniae (Occam’s Razor)	Computational and Theoretical Chemistry	2012	333
2	Shermo: A general code for calculating molecular thermochemistry properties	Computational and Theoretical Chemistry	2021	331
3	A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules	Computational and Theoretical Chemistry	2014	211
4	Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities	Computational and Theoretical Chemistry	2012	164
5	Atomic structure, comparative stability and electronic properties of hydroxylated Ti2C and Ti3C2 nanotubes	Computational and Theoretical Chemistry	2012	151
6	Revisiting the solvation enthalpies and free energies of the proton and electron in various solvents	Computational and Theoretical Chemistry	2016	148
7	Effect of π-conjugation spacer (CC) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study	Computational and Theoretical Chemistry	2012	138
8	Molecular dynamics simulation of inhibition mechanism of 3,5-dibromo salicylaldehyde Schiff’s base	Computational and Theoretical Chemistry	2015	136
9	Density-functional study of LixMoS2 intercalates (0⩽x⩽1)	Computational and Theoretical Chemistry	2012	120
10	Molecular dynamics simulation of interaction between benzotriazoles and cuprous oxide crystal	Computational and Theoretical Chemistry	2011	119
11	Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells	Computational and Theoretical Chemistry	2020	119
12	Comparative vibrational spectroscopic studies, HOMO–LUMO and NBO analysis of N-(phenyl)-2,2-dichloroacetamide, N-(2-chloro phenyl)-2,2-dichloroacetamide and N-(4-chloro phenyl)-2,2-dichloroacetamide based on density functional theory	Computational and Theoretical Chemistry	2013	116
13	JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform	Computational and Theoretical Chemistry	2014	108
14	A computational investigation of CO oxidation on ruthenium-embedded hexagonal boron nitride nanosheet	Computational and Theoretical Chemistry	2013	107
15	A new method for calculation of molecular hardness: A theoretical study	Computational and Theoretical Chemistry	2015	102
16	Six questions on topology in theoretical chemistry	Computational and Theoretical Chemistry	2015	99
17	Theoretical evaluation of corrosion inhibition performance of three antipyrine compounds	Computational and Theoretical Chemistry	2015	95
18	Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells	Computational and Theoretical Chemistry	2020	94
19	First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening	Computational and Theoretical Chemistry	2014	88
20	H-bonded complexes of uracil with parent nitrosamine: A quantum chemical study	Computational and Theoretical Chemistry	2011	82
21	A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals	Computational and Theoretical Chemistry	2013	81
22	Theoretical characterization of sulfur and nitrogen dual-doped graphene	Computational and Theoretical Chemistry	2014	80
23	Recent progresses of global minimum searches of nanoclusters with a constrained Basin-Hopping algorithm in the TGMin program	Computational and Theoretical Chemistry	2017	80
24	Effect of fluorination on exciton binding energy and electronic coupling in small molecule acceptors for organic solar cells	Computational and Theoretical Chemistry	2020	79
25	Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine)	Computational and Theoretical Chemistry	2019	78
26	DFT study of NO2 adsorption on the AlN nanocones	Computational and Theoretical Chemistry	2013	77
27	Theoretical study on the thermal decomposition of thiourea	Computational and Theoretical Chemistry	2013	77
28	The mechanism of glucose conversion to 5-hydroxymethylfurfural catalyzed by metal chlorides in ionic liquid: A theoretical study	Computational and Theoretical Chemistry	2011	76
29	Theoretical investigation of stereochemistry and solvent influence on antioxidant activity of ferulic acid	Computational and Theoretical Chemistry	2013	75
30	Solvent effects on the antioxidant activity of 3,4-dihydroxyphenylpyruvic acid : DFT and TD-DFT studies	Computational and Theoretical Chemistry	2011	73
31	Theoretical investigation of C60 fullerene functionalization with tetrazine	Computational and Theoretical Chemistry	2012	73
32	Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells	Computational and Theoretical Chemistry	2020	73
33	Competition of chalcogen bond, halogen bond, and hydrogen bond in SCSHOX and SeCSeHOX (X=Cl and Br) complexes	Computational and Theoretical Chemistry	2012	72
34	Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors	Computational and Theoretical Chemistry	2021	71
35	Phenol adsorption study on pristine, Ga-, and In-doped (4,4) armchair single-walled boron nitride nanotubes	Computational and Theoretical Chemistry	2012	70
36	Application of pristine and Ni-decorated B 12 P 12 nano-clusters as superior media for acetylene and ethylene adsorption: DFT calculations	Computational and Theoretical Chemistry	2017	69
37	Computational study of anion recognition based on tetrel and hydrogen bonding interaction by calix[4]pyrrole derivatives	Computational and Theoretical Chemistry	2014	67
38	Searching for zwitterionic intermediates in Hetero Diels–Alder reactions between methyl α,p-dinitrocinnamate and vinyl-alkyl ethers	Computational and Theoretical Chemistry	2014	66
39	Study of the molecular structure and chemical reactivity of pinocembrin by DFT calculations	Computational and Theoretical Chemistry	2015	65
40	A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity	Computational and Theoretical Chemistry	2015	65
41	Development of fullerene free acceptors molecules for organic solar cells: A step way forward toward efficient organic solar cells	Computational and Theoretical Chemistry	2019	65
42	Heterocyclic azo dyes for dye sensitized solar cells: A quantum chemical study	Computational and Theoretical Chemistry	2015	64
43	Energetics of non-covalent interactions from electron and energy density distributions	Computational and Theoretical Chemistry	2015	64
44	Chitosan/graphene oxide composite as an effective removal of Ni, Cu, As, Cd and Pb from wastewater	Computational and Theoretical Chemistry	2020	64
45	Reaction enthalpies of OH bonds splitting-off in flavonoids: The role of non-polar and polar solvent	Computational and Theoretical Chemistry	2014	62
46	Chemical structure and reactivity by means of quantum chemical topology analysis	Computational and Theoretical Chemistry	2015	62
47	Borophene nanosheet molecular device for detection of ethanol – A first-principles study	Computational and Theoretical Chemistry	2017	62
48	Calculation of vibrational spectroscopic and NMR parameters of 2-Dicyanovinyl-5-(4-N,N-dimethylaminophenyl) thiophene by ab initio HF and density functional methods	Computational and Theoretical Chemistry	2011	61
49	Theoretical studies on pyrolysis mechanism of xylopyranose	Computational and Theoretical Chemistry	2012	61
50	On the energetics of homolytic and heterolytic OH bond cleavage in flavonoids	Computational and Theoretical Chemistry	2012	61

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