| Mn-graphene single-atom catalyst evaluated for CO oxidation by computational screening |
14 |
| Atomic basis functions for molecular electronic structure calculations |
12 |
| New insights into Fe-H-2 and Fe-H- bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study |
11 |
| A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge |
11 |
| Exploring the structural and electronic properties of double-Fe atom-doped Si-20 cluster by quantum chemical calculations |
10 |
| Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis |
9 |
| Theoretical study of boron nitride nanotubes as drug delivery vehicles of some anticancer drugs |
9 |
| A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl |
9 |
| Structural, optical and nonlinear optical properties and TD-DFT analysis of heteroleptic bis-cyclometalated iridium(III) complex containing 2-phenylpyridine and picolinate ligands |
8 |
| DFT study of small gas molecules adsorbed on undoped and N Si B and Al-doped graphene quantum dots |
8 |
| Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals |
8 |
| Adsorption of NO, NO CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation |
8 |
| DFT rationalization of the room-temperature luminescence properties of Ru(bpy)(3)(2+) and Ru(tpy)(2)(2+): (MLCT)-M-3-(MC)-M-3 minimum energy path from NEB calculations and emission spectra from VRES calculations |
8 |
| Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor |
7 |
| Polarization plays the key role in halogen bonding: a point-of-charge-based quantum mechanical study |
7 |
| Computational assessment on the interaction of amantadine drug with B12N12 and Zn12O12 nanocages and improvement in adsorption behaviors by impurity Al doping |
6 |
| B-doped C3N monolayer: a robust catalyst for oxidation of carbon monoxide |
6 |
| Theoretical investigations on stabilities, sensitivity, energetic performance and mechanical properties of CL-20/NTO cocrystal explosives by molecular dynamics simulation |
6 |
| Modeling induction phenomena in amino acid cation-pi interactions |
6 |
| Time-independent density functional theory for degenerate excited states of Coulomb systems |
6 |
| Assessment of a range-separated orbital-optimised random-phase approximation electron correlation method |
5 |
| Role and nature of halogen bonding in inhibitor(...)receptor complexes for drug discovery: casein kinase-2 (CK2) inhibition as a case study |
5 |
| Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins |
5 |
| A density functional theory study on the [3+2] cycloaddition of N-(p-methylphenacyl)benzothiazolium ylide and 1-nitro-2-(p-methoxyphenyl) ethene: the formation of two diastereomeric adducts via two different mechanisms |
5 |
| The || big is good rule, the maximum hardness, and minimum electrophilicity principles |
5 |
| A computational study of the ozonolysis of sabinene |
5 |
| Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms |
5 |
| Direct inversion of the iterative subspace (DIIS) convergence accelerator for crystalline solids employing Gaussian basis sets |
5 |
| A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions |
5 |
| On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study |
4 |
| beta-In2S3 for photovoltaic devices: investigation of the native point defects with ab initio first-principle calculations |
4 |
| Computational analysis of the competitive bonding and reactivity pattern of a bifunctional cyclooctyne on Si(001) |
4 |
| A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities |
4 |
| Pentacoordinated, square pyramidal cationic PCP Ni(II) pincer complexes: ELF and QTAIM topological analyses of nickel-triflate interactions |
4 |
| Reactivity of chlorogenic acid toward hydroxyl and methyl peroxy radicals relative to trolox in nonpolar media |
4 |
| Unravelling the mechanism and the origin of the selectivity of the [3+2] cycloaddition reaction between electrophilic nitrone and nucleophilic alkene |
4 |
| Excited state intramolecular proton transfer via different size of hydrogen bond ring: a theoretical insight |
4 |
| Estimation of heats of formation for nitrogen-rich cations using G G and G4 (MP2) theoretical methods |
3 |
| Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the pi pi/n pi* decay of |
3 |
| Theoretical and experimental revision of the water bending excitation in the OH/OD + GeH4 reactions |
3 |
| Gas-phase reactivity tuned through the interaction with alkaline-earth derivatives |
3 |
| Computational characterization of the herbicide metolachlor and its mono-hydroxylated photodegradation products |
3 |
| ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure |
3 |
| Critical assessment of charge transfer estimates in non-covalent graphene doping |
3 |
| On the q-deformed exponential-type potentials |
3 |
| Multiple impurities and combined local density approximations in site-occupation embedding theory |
3 |
| Ab initio studies of the van der Waals complex CH4-O-2 center dot CH center dot center dot center dot O and CX center dot center dot center dot O interactions in halomethane XnCH4-n-O-2 complexes (X = F, Cl; n= 3) |
3 |
| Ab initio static and metadynamics investigations of the Wittig reaction |
3 |
| Full-potential DFT study of CO dissociation on Fe-Cu cluster |
3 |
| Adsorption of rare earth yttrium and ammonium ions on kaolinite surfaces: a DFT study |
3 |
