361.
Jakob S. Kottmann; Francesco Scala, Compact Effective Basis Generation: Insights from Interpretable Circuit Design.
arXiv (Cornell University) 2023.
362.
Yuan Xu; Shu Zhang; Wei Wu; Peifeng Su, Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions.
The Journal of Chemical Physics 2023,
158(12).
363.
Ruoqi Zhao; Christian Hettich; Jun Zhang; Meiyi Liu; Jiali Gao, Excimer Energies.
The Journal of Physical Chemistry Letters 2023,
14(12),
2917-2926.
364.
Johannes Henrichsmeyer; Michael Thelen; Marc Bröckel; Mariam Fadel; Stefan Behnle; Majda Sekkal Rahal; Reinhold F. Fink, Rationalizing Aggregate Structures with Orbital Contributions to the Exchange‐Repulsion Energy**.
ChemPhysChem 2023,
24(11).
365.
Christian Hettich; Xiaoyong Zhang; David Kemper; Ruoqi Zhao; Shaoyuan Zhou; Yangyi Lu; Jiali Gao; Jun Zhang; Meiyi Liu, Multistate Energy Decomposition Analysis of Molecular Excited States.
JACS Au 2023,
3(7),
1800-1819.
366.
Xin Wang; Qingzhong Li; Steve Scheiner, Cooperativity between H-bonds and tetrel bonds. Transformation of a noncovalent C⋯N tetrel bond to a covalent bond.
Physical Chemistry Chemical Physics 2023,
25(43),
29738-29746.
367.
Andrey A. Fokin, Long but Strong C−C Single Bonds: Challenges for Theory.
The Chemical Record 2023,
24(2).
368.
Md. Afroz Bakht; Abdulrahman I. Alharthi; T. Pooventhiran; Akil Ahmad; Imtiaz Ali; Renjith Thomas, Interaction of serotonin and histamine with water and ethanol: Evidence from theoretical investigations.
Computational and Theoretical Chemistry 2023.
114299-114299.
369.
Zhen Tang; Boxiao Shao; Wei Wu; Peifeng Su, Energy decomposition analysis methods for intermolecular interactions with excited states.
Physical Chemistry Chemical Physics 2023,
25(27),
18139-18148.
370.
Yanjiang Wang; Chang Zhao; Wen‐Kai Chen; Yanli Zeng, Chalcogen Bond Catalysis with Telluronium Cations for Bromination Reaction: Importance of Electrostatic and Polarization Effects.
Chemistry - A European Journal 2023,
29(71).
371.
Weiyang Guan; Lingxiang Lu; Qifeng Jiang; Alexandra F. Gittens; Yi Wang; Luiz F. T. Novaes; Rebekka S. Klausen; Song Lin, An Electrochemical Strategy to Synthesize Disilanes and Oligosilanes from Chlorosilanes**.
Angewandte Chemie 2023,
135(26).
372.
Justin J. Talbot; Romit Chakraborty; Hengyuan Shen; Martin Head‐Gordon, A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals.
2023.
373.
T. Oestereich; Ralf Tonner; Julia Westermayr, Decoding Energy Decomposition Analysis: Machine-Learned Insights on the Impact of the Density Functional on the Bonding Analysis.
arXiv (Cornell University) 2023.
374.
Rui Jin; Xinyi Guo; Ling‐Ya Peng; Xiang‐Yang Liu; Wei‐Hai Fang; Ganglong Cui, Light- and thermal-driven gold-catalyzed reaction of o-alkynylphenols with aryldiazonium salts: Computational insights into mechanistic similarities and differences.
Chinese Journal of Chemical Physics 2023,
37(1),
87-99.
375.
Qiaozhuo Wu; Sean A. C. McDowell; Qingzhong Li, Single‐electron spodium bonds: Substituent effects.
Applied Organometallic Chemistry 2023,
37(4).
376.
Anwesh Pandey; Nandan Kumar, Tracing the transition from covalent to non-covalent functionalization of pyrene through C-, N-, and O-based ionic and radical substrates using quantum mechanical calculations.
RSC Advances 2023,
13(21),
14119-14130.
377.
Steve Scheiner, Quantum chemical analysis of noncovalent bonds within crystals. Concepts and concerns.
CrystEngComm 2023,
25(36),
5060-5071.
378.
Wafa Lamiri; Raziqa Djaafer‐Moussa; Layachi Merabet; Fatima Setifi; L. Kaboub; Douniazed Hannachi, Synthesis, XRD/HSA‐Interactions, QTAIM Analysis, Optical and Nonlinear Optical Responses Studies of Cu(II) Complex with the Schiff Base Ligand Derived from 5‐Bromosalicylaldehyde.
ChemistrySelect 2023,
8(43).
379.
Ida M. DiMucci; Charles J. Titus; Dennis Nordlund; James R. Bour; Eugene Chong; Dylan P. Grigas; Chi‐Herng Hu; Mikhail D. Kosobokov; Caleb D. Martin; Liviu M. Mirica; Noel Nebra; David A. Vicic; Lydia L. Yorks; Sam Yruegas; Samantha N. MacMillan; Jason Shearer; Kyle M. Lancaster, Scrutinizing formally NiIVcenters through the lenses of core spectroscopy, molecular orbital theory, and valence bond theory.
Chemical Science 2023,
14(25),
6915-6929.
380.
Mustafa M. Kadhim; Taleeb Zedan Taban; Sallah Ahmed Abdullaha; Dhai Ali Sabur; Ahmed Mahdi Rheima; Safa K. Hachim, A computational study on the potential application of metal-doped AlN nanotubes for chloroform detection.
Computational and Theoretical Chemistry 2023.
114047-114047.