# | Title | Journal | Year | Citations |
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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 |