Papers citing XMVB
41. Ke‐Yong Wang; Shuo Zhang; Zhewei Li; Wei Li; Hexiang Qi; Yanhui Tang; Ming Lei, A DFT study on the base-catalyzed allylic rearrangement reaction of enol phosphate. RSC Advances 2025, 15(42), 35175-35181.
42. Yuan Xu, Unraveling cation–cation “attraction” in argentophilic interaction in 2,2′-bipydine coordinated silver complex. The Journal of Chemical Physics 2025, 162(11).
43. Zhiying Zhao; Ting Chen; Kang Zhou; Peifeng Su; Zhaoxiong Xie; You‐Gui Huang; Lingyi Meng; Zi‐Ang Nan; Can‐Zhong Lu, The Role of Amide-π Stacking in Resolving the DMF-Benzene Miscibility Paradox. The Journal of Physical Chemistry Letters 2025. 11064-11073.
44. Xuewei Xiong; Yueyang Zhang; Wei Wu; Peifeng Su, Energy decomposition analysis method with the DFT-in-xTB embedding strategy for intermolecular interactions in large systems. The Journal of Chemical Physics 2025, 162(12).
45. N. Ramasamy; Karthikadevi Krishnasamy; Thangavel Subramani, Calcium Metal Anchoring on Graphitic Carbon Nitride: d-Orbital Effects and Electronic Stabilization - A DFT Investigation. Research Square (Research Square) 2025.
46. Mingrui Li; Kerong Deng; Hao Cao; Zewei Quan, Shape-controlled synthesis and self-assembly of bismuth nanocrystals. Applied Materials Today 2025. 102791-102791.
47. Ruiqi Xu; DU Zhi-ming; Xinrui Yang; Yu Zhu; Chenxi Wan; Zhen Gong; Hu Ding; Xiao Zhang; Baokun Huang; Shiheng Chen; Zhigang Wang, Revealing multiple sources of a uranyl Raman fingerprint peak in nitric acid solution through first-principles calculations. The Journal of Chemical Physics 2025, 163(16).
48. Nelson Barrios; José G. Parra; Peter Iza; Richard A. Venditti; Lokendra Pal, Density Functional Theory Study of the Cellobiose Model System for Unveiling Cellulose–Water Interactions to Enhance Dewatering and Drying. The Journal of Physical Chemistry A 2025.
49. Hongbin Zhou; Xin Wang; Qingzhong Li; Steve Scheiner, Regium Bonds to Activated Methyl Groups: Transition to Covalent Bond and a Pentacoordinate Carbon Center. Inorganic Chemistry 2025.
50. Seyfeddine Rahali; Abdallah Zaiter; Ridha Ben Said; Samir Kenouche; Youghourta Belhocine; Abdulrahman Mohammed Alhudhaibi; Mahamadou Seydou; Laila S. Alqarni, DFT Insights into the Be12O12 Nanocage as a Promising Nanomaterial for Amino Acid Detection. Journal of Cluster Science 2025, 36(4).
51. Viraj De Silva; Anh Tran; Wei Wu; Борис Б. Аверкиев; Ping Li; Emilie B. Guidez; Christer B. Aakeröy, From Tunable Chalcogen Bonding to Enhanced Chemotherapeutic Properties. Crystal Growth & Design 2025, 25(15), 6075-6084.
52. , Aromaticity of singlet and triplet states of sandwich-like alkaline earth metal-doped boron clusters. Advances in inorganic chemistry 2025.
53. Anjana Kothari; Monu Monu; Binod Kumar Oram; Biman Bandyopadhyay, Dispersion-Dominated S–H···Se H-Bonds in the Dimethyl Selenide–H2S Complex Identified in a Nitrogen Matrix: Cooperative Strengthening by Molecular Nitrogen. The Journal of Physical Chemistry A 2025, 129(33), 7679-7688.
54. Ângela G. L. L. de Andrade; Rosilene Fressatti Cardoso; Jéssica de Bona; Luís Henrique da Silveira Lacerda; Camila Fabiano de Freitas; Alexandre Luís Parize, Interaction and solubility studies of curcumin in the presence of bioenhancing agents. Journal of Molecular Liquids 2025. 128521-128521.
55. Francisxavier Paularokiadoss; Thayalaraj Christopher Jeyakumar; Christian A. Celaya; M. Solórzano; Youghourta Belhocine; Bouzid Gassoumi; Sahbi Ayachi, Exploring the hydrogen interaction on Zn12O12 nanocages: A first-principles study. Computational and Theoretical Chemistry 2025. 115502-115502.
56. Ken Sakata; Yeonju Go; Takeshi Yoshikawa, Reactivity and Stereoselectivity in the Inverse-Electron-Demand Diels–Alder Reaction of 1-Aza-1,3-Butadiene. Molecules 2025, 30(19), 3861-3861.
57. Chenru Ji; Yueyang Zhang; Fuming Ying; Chen Zhou; Wei Wu, Low-Rank Algorithms for Ab Initio Valence Bond Approaches. Journal of Chemical Theory and Computation 2025.
58. Manoj Wijesingha; Xinru Peng; N. Ha Hoang; Nicholas Jamieson; Sherine O. Obare; Yirong Mo, Energy Decomposition Analysis of the Activation of CO 2 by Frustrated Lewis Pairs. The Journal of Physical Chemistry A 2025.
59. Hajime Hirao; Dongxiao Yue; Songyan Xia; Enhua Zhang; Honghui Zhang; Junfang Yan; Ziqing Xiao, Computational studies on human cytochrome P450: advancing insights into drug metabolism. Trends in Chemistry 2025, 7(7), 358-371.
60. Sen Wang; Mengqi Zhang; Yulong Zhang; Zhengdong Lei; Qihong Feng; Shiqian Xu; Jiyuan Zhang, Mechanisms of CO2 huff and puff enhanced oil recovery and storage within shale nanopores. Chemical Engineering Journal 2025. 160098-160098.