OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Computational Chemistry is 24. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-05-01 to 2024-05-01.)

Article	Citations
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems	891
LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory	550
All‐electron scalar relativistic basis sets for the elements Rb–Xe	112
DFT‐D4 counterparts of leading meta‐generalized‐gradient approximation and hybrid density functionals for energetics and geometries	63
CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening	48
AutoMeKin2021: An open‐source program for automated reaction discovery	46
Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures	45
Atomistic simulation reveals structural mechanisms underlying D614G spike glycoprotein‐enhanced fitness in SARS‐COV‐2	41
A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications	40
XEDA, a fast and multipurpose energy decomposition analysis program	40
FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation	40
Accurate prediction of the properties of materials using the CAM‐B3LYP density functional	38
New parallel computing algorithm of molecular dynamics for extremely huge scale biological systems	37
Massively parallel quantum chemical density matrix renormalization group method	33
Electrophilicity index revisited	32
Comparison of many‐particle representations for selected‐CI I: A tree based approach	29
Ab‐initio molecular dynamics and hybrid explicit‐implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study	26
Photochemistry in the strong coupling regime: A trajectory surface hopping scheme	26
Generalized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin density	26
Predicting experimental electrophilicities from quantum and topological descriptors: A machine learning approach	25
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the sixth period for solid‐state calculations	25
PyUNIxMD: A Python‐based excited state molecular dynamics package	24
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern	24
CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field	24
Sensing mechanism elucidation of a europium(III) metal–organic framework selective to aniline: A theoretical insight by means of multiconfigurational calculations	24