| On the number of spanning trees and normalized Laplacian of linear octagonal-quadrilateral networks |
35 |
| Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow? |
33 |
| Eyringpy: A program for computing rate constants in the gas phase and in solution |
17 |
| Kirchhoff index, multiplicative degree-Kirchhoff index and spanning trees of the linear crossed hexagonal chains |
14 |
| Mostar indices of carbon nanostructures and circumscribed donut benzenoid systems |
14 |
| Multiscale modeling of enzymes: QM-cluster, QM/MM, and QM/MM/MD: A tutorial review |
12 |
| Information-entropic measures in free and confined hydrogen atom |
12 |
| Numerical methods for the inverse problem of density functional theory |
11 |
| Correlation between the Estrada index and pi-electronic energies for benzenoid hydrocarbons with applications to boron nanotubes |
11 |
| Noncovalent interactions in inorganic supramolecular chemistry based in heavy metals. Quantum chemistry point of view |
10 |
| Carbene triel bonds between TrR3 (Tr = B, Al) and N-heterocyclic carbenes |
10 |
| Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review |
10 |
| Modeling absorption spectra of molecules in solution |
10 |
| DFT study of the acid-catalyzed esterification reaction mechanism of methanol with carboxylic acid and its halide derivatives |
10 |
| Accurate description of excited state intramolecular proton transfer that involves zwitterionic state using optimally tuned range-separated time-dependent density functional theory |
9 |
| Influence of the protein and DFT method on the broken-symmetry and spin states in nitrogenase |
9 |
| Dieter Cremer's contribution to the field of theoretical chemistry |
9 |
| Fully numerical Hartree-Fock and density functional calculations. I. Atoms |
8 |
| The performance of explicitly correlated methods for the computation of anharmonic vibrational frequencies |
8 |
| Coupled-cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms |
8 |
| On normalized Laplacians, multiplicative degree-Kirchhoff indices, and spanning trees of the linear [n]phenylenes and their dicyclobutadieno derivatives |
8 |
| Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling |
8 |
| Benchmark calculations of Renyi, Tsallis entropies, and Onicescu information energy for ground state helium using correlated Hylleraas wave functions |
8 |
| Response properties of embedded molecules through the polarizable embedding model |
8 |
| On the description of the environment polarization response to electronic transitions |
7 |
| Th@C-76. Computational characterization of larger actinide endohedral fullerenes |
7 |
| PCMSolver: An open-source library for solvation modeling |
7 |
| Quantum chemical pK(a) prediction for complex organic molecules |
7 |
| Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules |
7 |
| Polarizability of negatively charged helium-like ions interacting with Coulomb and screened Coulomb potentials |
7 |
| Computational chemistry in drug lead discovery and design |
7 |
| General concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis |
7 |
| Antioxidant and spectral properties of chalcones and analogous aurones: Theoretical insights |
7 |
| Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation |
6 |
| Multiplicative degree-Kirchhoff index and number of spanning trees of a zigzag polyhex nanotube TUHC[2n, 2] |
6 |
| Quantum chemistry benchmarking of binding and selectivity for lanthanide extractants |
6 |
| The any particle molecular orbital approach: A short review of the theory and applications |
6 |
| Microsolvation of small cations and anions |
6 |
| The Shannon entropy of high-dimensional hydrogenic and harmonic systems |
6 |
| Quantum mechanical DFT elucidation of CO2 catalytic conversion mechanisms: Three examples |
6 |
| A DFT study of molecular structure and H-1 NMR, IR, and UV-Vis spectrum of Zn(II)-kaempferol complexes: A metal-flavonoid complex showing enhanced anticancer activity |
6 |
| Pade extrapolated effective Hamiltonians in the Fock space relativistic coupled cluster method |
6 |
| Why the lowest electronic excitations of rhodamines are overestimated by time-dependent density functional theory |
6 |
| NMR relaxation and relaxivity parameters of MRI probes revealed by optimal wavelet signal compression of molecular dynamics simulations |
6 |
| Quantum information-theoretic measures for the static screened Coulomb potential |
6 |
| Comparative analysis of symmetric division deg index as potentially useful molecular descriptor |
6 |
| Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models |
6 |
| A sobering assessment of small-molecule force field methods for low energy conformer predictions |
6 |
| Exploring point defects in hexagonal boron-nitrogen monolayers |
6 |
| A novel mechanism for the isomerization of N2O4 and its implication for the reaction with H2O and acid rain formation |
5 |
