1101.
Yuezhi Mao; Martin Head‐Gordon; Yihan Shao, Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis.
Chemical Science 2018,
9(45),
8598-8607.
1102.
Mrinal Kanti; Bishwajit Ganguly, Exploring the origin and magnitude of tetrasulfur tetranitrogen interaction with π-ring systems using first principle calculations.
Chemical Physics Letters 2018.
160-165.
1103.
Nitish Alodia; Tanashree Jaganade; U. Deva Priyakumar, Quantum mechanical investigation of the nature of nucleobase-urea stacking interaction, a crucial driving force in RNA unfolding in aqueous urea.
Journal of Chemical Sciences 2018,
130(11).
1104.
Malte Fugel; Florian Kleemiss; Lorraine A. Malaspina; Rumpa Pal; Peter R. Spackman; Dylan Jayatilaka; Simon Grabowsky, Investigating the Resonance in Nitric Acid and the Nitrate Anion Based on a Modern Bonding Analysis.
Australian Journal of Chemistry 2018,
71(4),
227-227.
1105.
Maria G. Zahl; Leif J. Sæthre; T. Darrah Thomas; Knut J. Børve, Carbocation stability as predictor for electrophilic addition of HCl to chlorinated ethenes and propenes in the gas phase.
Journal of Physical Organic Chemistry 2018,
32(4).
1106.
Shanti G. Patra, Lewis acidity of benzene in half-sandwich ruthenium arene complex. A computational study.
Computational and Theoretical Chemistry 2018.
34-48.
1107.
Peng Xu; Emilie B. Guidez; Colleen Bertoni; Mark S. Gordon, Perspective: Ab initio force field methods derived from quantum mechanics.
The Journal of Chemical Physics 2018,
148(9).
1108.
Arup Kumar Pathak; Tusar Bandyopadhyay, Dynamic Mechanism of a Fluorinated Oxime Reactivator Unbinding from AChE Gorge in Polarizable Water.
The Journal of Physical Chemistry B 2018,
122(14),
3876-3888.
1109.
Eike Caldeweyher; Jan Gerit Brandenburg, Simplified DFT methods for consistent structures and energies of large systems.
Journal of Physics Condensed Matter 2018,
30(21),
213001-213001.
1110.
Dmitri G. Fedorov; Kazuo Kitaura, Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics.
The Journal of Physical Chemistry A 2018,
122(6),
1781-1795.
1111.
Karla F. Andriani; Germano Heinzelmann; Giovanni F. Caramori, Shedding Light on the Hydrolysis Mechanism of cis, trans-[Ru(dmso)4Cl2] Complexes and Their Interactions with DNA—A Computational Perspective.
The Journal of Physical Chemistry B 2018,
123(2),
457-467.
1112.
Yang Zhang; SF Chen; Fuming Ying; Peifeng Su; Wei Wu, Valence Bond Based Energy Decomposition Analysis Scheme and Its Application to Cation−π Interactions.
The Journal of Physical Chemistry A 2018,
122(27),
5886-5894.
1113.
Shane R. Yost; Martin Head‐Gordon, Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives.
Journal of Chemical Theory and Computation 2018,
14(9),
4791-4805.
1114.
Changwei Wang; David Danovich; Sason Shaik; Wei Wu; Yirong Mo, Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions.
Journal of Computational Chemistry 2018,
40(9),
1015-1022.
1115.
Congjie Zhang; Fan Fan; Zhimin Wang; Jinshuai Song; Chunsen Li; Yirong Mo, B‐Heterocyclic Carbene Arising from Charge Shift: A Computational Verification.
Chemistry - A European Journal 2018,
24(40),
10216-10223.
1116.
Xuhui Lin; Xin Liu; Fuming Ying; Zhenhua Chen; Wei Wu, Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling.
The Journal of Chemical Physics 2018,
149(4).
1117.
Nicolas Dupuy; Michele Casula, Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study.
The Journal of Chemical Physics 2018,
148(13).
1118.
Yang Zhang; SF Chen; Fuming Ying; Peifeng Su; Wei Wu, Valence Bond Based Energy Decomposition Analysis Scheme and Its Application to Cation−π Interactions.
The Journal of Physical Chemistry A 2018,
122(27),
5886-5894.
1119.
Caterina Fraschetti; Laura Guarcini; Costantino Zazza; Luisa Mannina; Simone Circi; S. Piccirillo; Barbara Chiavarino; Antonello Filippi, Real time evolution of unprotected protonated galactosamine probed by IRMPD spectroscopy.
Physical Chemistry Chemical Physics 2018,
20(13),
8737-8743.
1120.
Caterina Fraschetti; Laura Guarcini; Costantino Zazza; Luisa Mannina; Simone Circi; S. Piccirillo; Barbara Chiavarino; Antonello Filippi, Real time evolution of unprotected protonated galactosamine probed by IRMPD spectroscopy.
Physical Chemistry Chemical Physics 2018,
20(13),
8737-8743.