1501.
Georgios Leonis; Aggelos Avramopoulos; Konstantinos D. Papavasileiou; Heribert Reis; Thomas Steinbrecher; Μάνθος Γ. Παπαδόπουλος, A Comprehensive Computational Study of the Interaction between Human Serum Albumin and Fullerenes.
The Journal of Physical Chemistry B 2015,
119(48),
14971-14985.
1502.
Karla F. Andriani; Giovanni F. Caramori; Álvaro Muñoz-Castro; Fábio Gorzoni Doro, The influence of L ligands on the {RuNO}6/7 bonding situation in cis-[Ru(NO)(NO2)L1–4]q complexes: a theoretical insight.
RSC Advances 2015,
5(85),
69057-69066.
1503.
Marc Raupach; Ralf Tonner, A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems.
The Journal of Chemical Physics 2015,
142(19).
1504.
Mohammed Althaf Hussain; Yarasi Soujanya; G. Narahari Sastry, Computational Design of Functionalized Imidazolate Linkers of Zeolitic Imidazolate Frameworks for Enhanced CO2 Adsorption.
The Journal of Physical Chemistry C 2015,
119(41),
23607-23618.
1505.
Meng Gao; Qingzhong Li; Wenzuo Li; Jianbo Cheng, Interplay between Cation–π and Coinage‐Metal–Oxygen Interactions: An Ab Initio Study and Cambridge Structural Database Survey.
ChemPhysChem 2015,
16(5),
1008-1016.
1506.
Zhenhua Chen; Chen Zhou; Wei Wu, Seniority Number in Valence Bond Theory.
Journal of Chemical Theory and Computation 2015,
11(9),
4102-4108.
1507.
Jeppe Olsen, Novel methods for configuration interaction and orbital optimization for wave functions containing non-orthogonal orbitals with applications to the chromium dimer and trimer.
The Journal of Chemical Physics 2015,
143(11).
1508.
Zhang Xue-jin; Zhen Gong; Jian Li; Tao Lu, Intermolecular Sulfur···Oxygen Interactions: Theoretical and Statistical Investigations.
Journal of Chemical Information and Modeling 2015,
55(10),
2138-2153.
1509.
Mehdi D. Esrafili; Roghaye Nurazar; Fariba Mohammadian‐Sabet, Cooperative effects between tetrel bond and other σ–hole bond interactions: a comparative investigation.
Molecular Physics 2015,
113(23),
3703-3711.
1510.
Wei Gao; Yong Tian; Xiaopeng Xuan, How the cation–cation π–π stacking occurs: A theoretical investigation into ionic clusters of imidazolium.
Journal of Molecular Graphics and Modelling 2015.
118-123.
1511.
Changwei Wang; Liangyu Guan; David Danovich; Sason Shaik; Yirong Mo, The origins of the directionality of noncovalent intermolecular interactions#.
Journal of Computational Chemistry 2015,
37(1),
34-45.
1512.
Mehdi D. Esrafili; Nasibeh Saeidi; Mohammad Mehdi Baneshi, Chalcogen–Chalcogen Interactions in Furan-YHX and Thiophene-YHX Complexes (X = F, Cl, Br; Y = S, Se): An Ab Initio Study.
Bulletin of the Chemical Society of Japan 2015,
88(12),
1683-1692.
1513.
Marija Baranac‐Stojanović; Jovana Aleksić; Milovan Stojanović, Energy decomposition analysis of gauche preference in 2-haloethanol, 2-haloethylamine (halogen = F, Cl), their protonated forms and anti preference in 1-chloro-2-fluoroethane.
RSC Advances 2015,
5(29),
22980-22995.
1514.
Tahamida Banu; Deepanwita Ghosh; Tanay Debnath; Kaushik Sen; Abhijit K. Das, Molecular hydrogen binding affinities of metal cation decorated substituted benzene systems: insight from computational exploration.
RSC Advances 2015,
5(71),
57647-57656.
1515.
Vladimír Sládek; Filip Holka; Igor Tvaroška, Ab initio modelling of the anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane corrected for intramolecular BSSE.
Physical Chemistry Chemical Physics 2015,
17(28),
18501-18513.
1516.
Marco Martínez González; Kenny Bravo‐Rodriguez; Reynier Suardíaz; José M. Garcı́a de la Vega; Luís A. Montero; Elsa Sánchez‐García; Rachel Crespo‐Otero, Complexes of nitric oxide with water and imidazole.
Theoretical Chemistry Accounts 2015,
134(7).
1517.
Qingzhong Li; Hai‐Bei Li, Hydrogen Bonds Involving Radical Species.
Challenges and advances in computational chemistry and physics 2015.
107-127.
1518.
Qingjie Tang; Qingzhong Li, Non-additivity of F substituent in enhancing the halogen bond in C6H5I⋯NCH.
Computational and Theoretical Chemistry 2015.
21-26.
1519.
Milovan Stojanović; Marija Baranac‐Stojanović, A theoretical study on borenium ion affinities toward ammonia, formaldehyde and chloride anions.
RSC Advances 2015,
5(93),
75895-75910.
1520.
Yefei Wang; Jia Wang; Lishan Yao, Computational Study of Peptide Plane Stacking with Polar and Ionizable Amino Acid Side Chains.
The Journal of Physical Chemistry A 2015,
119(14),
3471-3478.