461.
Hong Fang; Deepika Deepika; Puru Jena*, Binding of noble gas atoms by superhalogens.
The Journal of Chemical Physics 2021,
155(1).
462.
Jinxin Cheng*; Dingyu Hu; Yaran Liu; Zetian Zhang, DNA nucleobase sequencing by aluminum nitride nanosheets in gas or water medium.
Journal of Cluster Science 2021,
33(5),
1977-1985.
463.
Julius J. Roeleveld; Andreas W. Ehlers; Tiddo J. Mooibroek*, Computational Evaluation of Me2TCCP as Lewis Acid.
ChemPhysChem 2021,
22(20),
2099-2106.
464.
Ming Zhong; Hong Fang*; Deepika; P. Jena*, Super-electrophiles of tri- and tetra-anions stabilized by selected terminal groups and their role in binding noble gas atoms.
Physical Chemistry Chemical Physics 2021,
23(38),
21496-21500.
465.
Branislav Milovanović; Mihajlo Etinski; Igor Popov, Self-assembly of rylene-decorated guanine ribbons on graphene surface for optoelectronic applications: a theoretical study.
Nanotechnology 2021,
32(43),
435405-435405.
466.
Li Chen; Jingshuang Dang; Juan Du; Changwei Wang*; Yirong Mo*, Hydrogen and Halogen Bonding in Homogeneous External Electric Fields: Modulating the Bond Strengths.
Chemistry - A European Journal 2021,
27(56),
14042-14050.
467.
Milena Dahlen; Niklas Reinfandt; Chengyu Jin; Michael T. Gamer; Karin Fink; Peter W. Roesky*, Hetero‐bimetallic Lanthanide‐Coinage Metal Compounds Featuring Possible Metal‐Metal Interactions in the Excited State.
Chemistry - A European Journal 2021,
27(61),
15128-15136.
468.
Hailiang Zhao; Zhenjun Wu; Yaming Sun; Song Xue; Fan Shi; Yingming Zhang; Xia Sheng*, Study of the Interactions between MeOH and Daidzein at the Molecular Level.
ACS Omega 2021,
6(33),
21491-21498.
469.
Leonard Reuter; Arne Lüchow, Real space electron delocalization, resonance, and aromaticity in chemistry.
Nature Communications 2021,
12(1).
470.
Chuan-Kai Tang; Ya-Zhou Li; Fang Ma*; Zexing Cao*; Yirong Mo*, Anti-Electrostatic Main Group Metal–Metal Bonds That Activate CO2.
The Journal of Physical Chemistry Letters 2021,
12(31),
7545-7552.
471.
Giovanni F. Caramori; Álvaro Muñoz-Castro, Box‐Shaped Hosts: Evaluation of the Interaction Nature and Host Characteristics of ExBox Derivatives in Host‐Guest Complexes from Computational Methods.
2021.
395-416.
472.
Mojtaba Alipour*; Parisa Fallahzadeh, On the role of steric and exchange–correlation effects in halogenated complexes.
New Journal of Chemistry 2021,
45(35),
16254-16263.
473.
Na Liu; Xiaoying Xie; Qingzhong Li*; Steve Scheiner*, Enhancement of the Tetrel Bond by the Effects of Substituents, Cooperativity, and Electric Field: Transition from Noncovalent to Covalent Bond.
ChemPhysChem 2021,
22(22),
2305-2312.
474.
Hong Fang; Huta Banjade; Deepika Deepika; P. Jena*, Realization of the Zn3+ oxidation state.
Nanoscale 2021,
13(33),
14041-14048.
475.
Qiaozhi Li; Naofumi Hara; Kazuhiko Semba; Yoshiaki Nakao; Shigeyoshi Sakaki*, Rh Complex with Unique Rh–Al Direct Bond: Theoretical Insight into its Characteristic Features and Application to Catalytic Reaction via σ-Bond Activation.
Topics in Catalysis 2021,
65(1-4),
392-417.
476.
Yevhenii Vaksler; Abdenacer Idrissi; Svitlana V. Shishkina*, High-Pressure Influence on Piracetam Crystals: Studying by Quantum Chemical Methods.
Crystal Growth & Design 2021,
21(10),
5697-5711.
477.
Svitlana V. Shishkina; Viktoriya V. Dyakonenko; A. A. Ishchenko; Andrii V. Kulinich, Ideal polymethine state of merocyanines in the crystal.
Structural Chemistry 2021,
33(1),
169-178.
478.
Zhenhua Chen*; Jinshuai Song; Xun Chen; Chen Zhou; Wei Wu*, N-Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations.
Accounts of Chemical Research 2021,
54(20),
3895-3905.
479.
Reyes Núñez‐Franco; Gonzalo Jiménez‐Osés; Jesús Jiménez‐Barbero; Francisca Cabrera‐Escribano; Antonio Franconetti*, Unveiling the role of pyrylium frameworks on π-stacking interactions: a combined ab initio and experimental study.
Physical Chemistry Chemical Physics 2021,
24(4),
1965-1973.
480.
Ji Zhou; Linhai Zou; Xiaoyi Zhang; Lixia Ji; Parvaneh Delir Kheirollahi Nezhad, Computational investigation of sensing properties of Ca-doped zinc oxide nanotube toward formaldehyde.
Journal of Molecular Modeling 2021,
27(10).