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PyFrag 2019—Automating the exploration and analysis of reaction mechanisms
inferred← citeshttps://doi.org/10.1002/jcc.25872openalex-snapshot
Donor→acceptor coordination interactions in 1,3‐bis(NHC)triazenyl Cations: An electronic structure analysis
inferred← citeshttps://doi.org/10.1002/jcc.26003openalex-snapshot
Nine questions on energy decomposition analysis
inferred← citeshttps://doi.org/10.1002/jcc.26417openalex-snapshot
Divalent N I Compounds: Identifying new Carbocyclic Carbenes to Design Nitreones using Quantum Chemical Methods
inferred← citeshttps://doi.org/10.1002/jcc.26765openalex-snapshot
XEDA , a fast and multipurpose energy decomposition analysis program
inferred← citeshttps://doi.org/10.1002/jcc.26818openalex-snapshot
Rational design of iron catalysts for C–X bond activation
inferred← citeshttps://doi.org/10.1002/jcc.26829openalex-snapshot
An ETS‐NOCV ‐based computational strategies for the characterization of concerted transition states involving CO 2
inferred← citeshttps://doi.org/10.1002/jcc.26838openalex-snapshot
Geometries, electronic structures, and bonding properties of endohedral Group‐14 Zintl clusters TM @ E10 ( TM = Fe, Co, Ni; E = Ge, Sn, Pb)
inferred← citeshttps://doi.org/10.1002/jcc.26870openalex-snapshot
Computational study of ground‐state properties of μ2‐bridged group 14 porphyrinic sandwich complexes
inferred← citeshttps://doi.org/10.1002/jcc.26871openalex-snapshot
Two‐layer molecular rotors: A zinc dimer rotating over planar hypercoordinate motifs
inferred← citeshttps://doi.org/10.1002/jcc.26884openalex-snapshot
Cage‐size effects on the encapsulation of P2 by fullerenes
inferred← citeshttps://doi.org/10.1002/jcc.26950openalex-snapshot
Bonding situations in tricoordinated beryllium phenyl complexes
inferred← citeshttps://doi.org/10.1002/jcc.26956openalex-snapshot
Uncovering the hidden reactivity of benzyne/aryne precursors utilized under milder condition: Bonding and stability studies by EDA‐NOCV analyses
inferred← citeshttps://doi.org/10.1002/jcc.26980openalex-snapshot
The reactivity of the trapping reaction of the benzene‐bridged boron/phosphorus‐based frustrated Lewis pair with difluorocarbene and its group 14 analogs: A theoretical investigation
inferred← citeshttps://doi.org/10.1002/jcc.26987openalex-snapshot
Bonding and 13C‐NMR properties of coinage metal tris(ethylene) and tris(norbornene) complexes: Evaluation of the role of relativistic effects from DFT calculations
inferred← citeshttps://doi.org/10.1002/jcc.27012openalex-snapshot
Stability and bonding of carbon(0)‐iron− N2 complexes relevant to nitrogenase co‐factor: EDA‐NOCV analyses
inferred← citeshttps://doi.org/10.1002/jcc.27063openalex-snapshot
Molecular adsorption on coinage metal subnanoclusters: A DFT + D3 investigation
inferred← citeshttps://doi.org/10.1002/jcc.27190openalex-snapshot
Open shell versus closed shell bonding interaction in cyclopropane derivatives: EDA‐NOCV analyses
inferred← citeshttps://doi.org/10.1002/jcc.27244openalex-snapshot
Decoding energy decomposition analysis: Machine‐learned Insights on the impact of the density functional on the bonding analysis
inferred← citeshttps://doi.org/10.1002/jcc.27277openalex-snapshot
Mechanistic study of the Ni‐catalyzed hydroalkylation of 1,3‐dienes: The origins of regio‐ and enantioselectivities and a further rational design
inferred← citeshttps://doi.org/10.1002/jcc.27501openalex-snapshot
A computational mechanistic study on the formation of aryl sulfonyl fluorides via Bi( III ) redox‐neutral catalysis and further rational design
inferred← citeshttps://doi.org/10.1002/jcc.70051openalex-snapshot
Theoretical Insights Into Structures and U–C Bonding in the Uranium Benzyl Derivatives
inferred← citeshttps://doi.org/10.1002/jcc.70128openalex-snapshot
Analyzing Many‐Body Charge Transfer Effects With the Fragment Molecular Orbital Method
inferred← citeshttps://doi.org/10.1002/jcc.70177openalex-snapshot
Ring Size Dependent Lactam‐Lactim Tautomeric Equilibrium in Imidazolin‐2‐Chalcogenones and Pyrimidin‐2‐Chalcogenones: A Role of Aromaticity
inferred← citeshttps://doi.org/10.1002/jcc.70226openalex-snapshot
Geometrical Isotope Effects on Chemical Bonding in Hydrogen Bonded Systems: Combining Nuclear‐Electronic Orbital DFT and Energy Decomposition Analysis
inferred← citeshttps://doi.org/10.1002/jcc.70449openalex-snapshot
Quadruple Bonding of Alkaline Earth Atoms in AeCLi 4 (Ae = Be − Ba) Complexes
inferred← citeshttps://doi.org/10.1002/jcc.70512openalex-snapshot
PyOrbb —Automated Analyses of Orbital‐Interaction Mechanisms
inferred← citeshttps://doi.org/10.1002/macp.70290openalex-snapshot
Dispersion‐Dominated Noncovalent Stabilization with Weak Polarization‐Assisted O···H Contacts in the PMMA‐PS Polymer Framework
inferred← citeshttps://doi.org/10.1002/open.201800257openalex-snapshot
Noble‐Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom
inferred← citeshttps://doi.org/10.1002/open.202000248openalex-snapshot
Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN−, or NO+)**
inferred← citeshttps://doi.org/10.1002/open.202100172openalex-snapshot
Switch From Pauli‐Lowering to LUMO‐Lowering Catalysis in Brønsted Acid‐Catalyzed Aza‐Diels‐Alder Reactions
inferred← citeshttps://doi.org/10.1002/open.202100231openalex-snapshot
B‐DNA Structure and Stability: The Role of Nucleotide Composition and Order
inferred← citeshttps://doi.org/10.1002/poc.4463openalex-snapshot
Aromaticity and antiaromaticity in monoheterocyclic three‐membered rings: Application of natural bond orbital theory
inferred← citeshttps://doi.org/10.1002/qua.27194openalex-snapshot
SurfinPES : Performing automated analysis of activation strain, energy decomposition, and reaction force
inferred← citeshttps://doi.org/10.1002/slct.201901166openalex-snapshot
Methane Activation by (n=0, 1, 2; m= 1, 2): Reactivity Parameters, Electronic Properties and Binding Energy Analysis
inferred← citeshttps://doi.org/10.1002/slct.202201315openalex-snapshot
Cucurbit[7]uril as Nanoreactor for the Fixation of CO 2 with Oxirane: A Density Functional Theory Investigation
inferred← citeshttps://doi.org/10.1002/slct.202502587openalex-snapshot
Molecular Interactions Between Ethyl Lactate and Higher Alkanols: Thermodynamics, Spectroscopic, DFT, and QTAIM Studies
inferred← citeshttps://doi.org/10.1002/tcr.202400055openalex-snapshot
Chemistry of Cyclo[18]Carbon (C 18 ): A Review
inferred← citeshttps://doi.org/10.1002/wcms.1401openalex-snapshot
Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems
inferred← citeshttps://doi.org/10.1002/wcms.1442openalex-snapshot
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions
inferred← citeshttps://doi.org/10.1002/wcms.1460openalex-snapshot
Generalized Kohn‐Sham energy decomposition analysis and its applications
inferred← citeshttps://doi.org/10.1002/wcms.1469openalex-snapshot
Principal interacting orbital: A chemically intuitive method for deciphering bonding interaction
inferred← citeshttps://doi.org/10.1002/zaac.202000038openalex-snapshot
The Activation Strain Model in the Light of Real Space Energy Partitions
inferred← citeshttps://doi.org/10.1007/430_2025_104openalex-snapshot
GKS-EDA Method for Intermolecular Interactions in Complex Systems
inferred← citeshttps://doi.org/10.1007/430_2025_98openalex-snapshot
Extended Symmetry-Adapted Perturbation Theory (XSAPT): A Cubic-Scaling Platform for Computing Accurate Intermolecular Interaction Energies and ab Initio Energy Decomposition Analysis
inferred← citeshttps://doi.org/10.1007/430_2025_99openalex-snapshot
A Survey of Contemporary Applications of Quantum Chemical Topology
inferred← citeshttps://doi.org/10.1007/978-3-030-11714-6_3openalex-snapshot
Non-covalent Interactions in Selected Transition Metal Complexes
inferred← citeshttps://doi.org/10.1007/s00214-018-2349-2openalex-snapshot
On the theoretical rationalization of intermolecular interactions: insights from DFT energy partitioning schemes
inferred← citeshttps://doi.org/10.1007/s00214-019-2434-1openalex-snapshot
Chemical bonding in the hexamethylbenzene–SO2+ dication
inferred← citeshttps://doi.org/10.1007/s00214-020-02686-wopenalex-snapshot
Comparison of DAFH and FALDI-like approaches
inferred← citeshttps://doi.org/10.1007/s00214-021-02730-3openalex-snapshot
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer
inferred← citeshttps://doi.org/10.1007/s00214-021-02751-yopenalex-snapshot
Bonding in M(NHBMe)2 and M[Mn(CO)5]2 complexes (M=Zn, Cd, Hg; NHBMe=(HCNMe)2B): divalent group 12 metals with zero oxidation state
inferred← citeshttps://doi.org/10.1007/s00214-023-02982-1openalex-snapshot
The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution
inferred← citeshttps://doi.org/10.1007/s00894-018-3827-0openalex-snapshot
Improvement in hydrogen binding ability of closo-dicarboranes via functionalization and designing of extended frameworks
inferred← citeshttps://doi.org/10.1007/s00894-019-4144-yopenalex-snapshot
Structure and bonding in triorganotin chlorides: a perspective from energy decomposition analysis
inferred← citeshttps://doi.org/10.1007/s00894-022-05361-yopenalex-snapshot
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones
inferred← citeshttps://doi.org/10.1007/s00894-024-05997-yopenalex-snapshot
Frustrated Lewis pair-mediated hydro-dehalogenation: crucial role of non-covalent interactions
inferred← citeshttps://doi.org/10.1007/s00894-024-06222-6openalex-snapshot
ETS-NOCV description of chemical bonding: from covalent bonds to non-covalent interactions
inferred← citeshttps://doi.org/10.1007/s11224-024-02300-wopenalex-snapshot
A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation
inferred← citeshttps://doi.org/10.1007/s11224-024-02366-6openalex-snapshot
Nature of the chemical bonding and electronic structure of dicoordinated copper(I) complexes of alkenes, alkynes, and NHC ligands: a DFT overview
inferred← citeshttps://doi.org/10.1007/s11224-025-02465-yopenalex-snapshot
Electronic structures and EDA-NOCV and absorption spectra analysis of Schiff base and pyridine derivatives mixed ligands in transition metal complexes
inferred← citeshttps://doi.org/10.1007/s11356-023-31172-6openalex-snapshot
Deciphering the origin of the first steps in the degradation of azo dyes: a computational study
inferred← citeshttps://doi.org/10.1007/s11664-021-08876-xopenalex-snapshot
Iodide Adsorption on Transition-Metal-Doped SiC Monolayers: A Density Functional Theory Based Bonding Analysis
inferred← citeshttps://doi.org/10.1007/s11705-026-2658-2openalex-snapshot
Future-oriented precision creation: recent advances in the intelligent design and synthesis of fine chemicals
inferred← citeshttps://doi.org/10.1007/s40097-022-00497-yopenalex-snapshot
Analysis of the host–guest complex formation involving bridged hexameric pyridinium–phenyl rings in the HexaCage6+ host in suit[3]ane: insights from dispersion-corrected DFT calculations for a nanometric mechanically interlocked device
inferred← citeshttps://doi.org/10.1007/s40097-022-00518-wopenalex-snapshot
Photoinduced electron transfer in host–guest complexes of double nanohoops
inferred← citeshttps://doi.org/10.1007/s41061-024-00461-0openalex-snapshot
Computational Organic Chemistry: The Frontier for Understanding and Designing Bioorthogonal Cycloadditions
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00006-4openalex-snapshot
Transition Structures, Reaction Paths, and Kinetics: Methods and Applications in Catalysis
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