241.
Xinru Peng; Jiayao Li; Yakun Fan; Xubin Wang; Shiwei Yin; Changwei Wang; Yirong Mo, Solvent Effect on Dative and Ionic Bond Strengths: A Unified Theory from the Potential Analysis and Valence Bond (VB) Computation.
Chemistry - A European Journal 2024.
242.
Chang Zhao; Mengmeng Wang; Yanli Zeng, Activation of Alkenes via Chalcogen Bond: Chalcogen•••π Bond Catalyzed the Diels‐Alder Reaction of 2‐Vinylindoles.
European Journal of Organic Chemistry 2024.
243.
Mirjana M. Radanović; Ljiljana S. Vojinović‐Ješić; Niko S. Radulović; Vidak Raičević; Vukadin M. Leovac; Marko V. Rodić, Unexpected Products of Salicylidene-Aminoguanidine Reactions with Metal Ions—Synthesis and Structural Aspects.
Organics 2024,
5(4),
623-639.
244.
Dina Lara; Néstor Gutiérrez‐Sánchez; Sebastián Miranda‐Rojas; Fernando Mendizábal, The Noncovalent Interaction in Dinuclear Bridged Gold(I) Complexes: A Theoretical Study.
The Journal of Physical Chemistry A 2024.
245.
Peifeng Su, Energy Decomposition Analysis and Its Applications.
2024.
433-454.
246.
Enhua Zhang; Hajime Hirao, Exploring the Bonding Nature of Iron(IV)-Oxo Species through Valence Bond Calculations and Electron Density Analysis.
The Journal of Physical Chemistry A 2024,
128(34),
7167-7176.
247.
Preethanuj Preethalayam; Juan Carlos Roldao; Frédéric Castet; David Casanova; Slavko Radenković; Henrik Ottosson, 3,4‐Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low‐Lying High‐Spin States.
Chemistry - A European Journal 2024,
30(27).
248.
Michel V. Heinz; Leonard Reuter; Arne Lüchow, Identifying a real space measure of charge-shift bonding with probability density analysis.
Chemical Science 2024,
15(23),
8820-8827.
249.
Xin Wang; Zhihao Niu; Sean A. C. McDowell; Qingzhong Li, Triel Bonds between BH3/C5H4BX and M(MDA)2 (X = H, CN, F, CH3, NH2; M = Ni, Pd, Pt, MDA = Enolated Malondialdehyde) and Group 10 Transition Metal Electron Donors.
Molecules 2024,
29(7),
1602-1602.
250.
Blair Welsh; Andrés S. Urbina; Tuan A. Ho; Susan B. Rempe; Lyudmila V. Slipchenko; Timothy S. Zwier, Capturing CO2 in Quadrupolar Binding Pockets: Broadband Microwave Spectroscopy of Pyrimidine-(CO2)n, n = 1,2.
The Journal of Physical Chemistry A 2024,
128(6),
1124-1133.
251.
Xun Wu; Chan Cao; Chen Zhou; Wei Wu, Hybrid Density Functional Valence Bond Method with Multistate Treatment.
Journal of Chemical Theory and Computation 2024,
20(3),
1157-1168.
252.
Xuewei Xiong; Ran Friedman; Wei Wu; Peifeng Su, QM/MM-Based Energy Decomposition Analysis Method for Large Systems.
The Journal of Physical Chemistry A 2024,
128(18),
3529-3538.
253.
Dhritabrata Pal; S Agrawal; Amrita Chakraborty; Shamik Chakraborty, Matrix-isolation FTIR spectroscopic study and quantum chemical calculations of 1:1 adduct of CHCl3 and C2H5OH in N2 matrix.
Journal of Molecular Structure 2024.
137825-137825.
254.
Enhua Zhang; Hajime Hirao, Synergistic Charge Transfer Effect in Ferrous Heme–CO Bonding within Cytochrome P450.
Molecules 2024,
29(4),
873-873.
255.
Dmitri G. Fedorov, The Peptide Bond: Resonance Increases Bond Order and Complicates Fragmentation.
ChemPhysChem 2024,
25(14).
256.
Peifeng Su, Energy Decomposition Analysis and Its Applications.
2024.
433-454.
257.
Dmitri G. Fedorov, Partition analysis of dipole moments in solution applied to functional groups in polypeptide motifs.
Physical Chemistry Chemical Physics 2024,
26(27),
18614-18628.
258.
Valeria Bedoya; Vladimir Rodríguez; Luís Rincón; Cesar H. Zambrano; Luis E. Seijas; F. Javier Torres, KLD: a program to elucidate the localization of the Fermi and Coulomb holes in molecular systems.
Journal of Molecular Modeling 2024,
30(8).
259.
Elizete Ventura; Gessenildo Pereira Rodrigues; Ezequiel F. V. Leitão; Silmar A. do Monte, Theoretical Study of an Authentic Hydrocarbon Ion Pair.
ACS Omega 2024,
9(32),
34981-34989.
260.
Dmitri G. Fedorov, Fragmentation of disulfide bonds in the fragment molecular orbital method.
Computational and Theoretical Chemistry 2024.
114885-114885.