The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations Javier Segarra-MartíAna J. PepinoIvan Rivalta Regular Article 03 March 2018 Article: 47
Theoretical calculation of NMR shifts in newly developed antibacterial 4-formylbenzoic acid-based thiazoles Angelika Baranowska-ŁączkowskaMarta KozakBerta Fernández Regular Article 03 March 2018 Article: 46
The melting limit in sodium clusters José Manuel Vásquez-PérezAndreas M. KösterPatrizia Calaminici Regular Article 01 March 2018 Article: 45
The oxidation of methanol on hydroxylated m-ZrO2(− 1 1 1): a first-principles study Yan LiTingting LiuCongmei Chen Regular Article 28 February 2018 Article: 44
Energy decomposition analysis of the intermolecular interaction energy between different gas molecules (H2, O2, H2O, N2, CO2, H2S, and CO) and selected Li+-doped graphitic molecules: DF-SAPT (DFT) calculations Mahdiyeh BamdadHossein FarrokhpourMahmud Ashrafizaadeh Regular Article 28 February 2018 Article: 43
Quantum chemistry as a tool to assess energetic and spectroscopic properties of C1 and C2 hydrocarbons in MOF-74-Mg Gemechis D. DegagaLoredana Valenzano Regular Article 28 February 2018 Article: 42
Spin–spin coupling constants in \(\hbox {HC}{\equiv }\hbox {CXH}_3\) molecules; \(\hbox {X}{=}\hbox {C}\), Si, Ge, Sn and Pb Katarzyna JakubowskaMagdalena PeculMichał Jaszuński Regular Article Open access 28 February 2018 Article: 41
Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the \(\pi \pi ^*/n\pi ^*\) decay of thymine Yanli LiuJavier CerezoFabrizio Santoro Regular Article 28 February 2018 Article: 40
The optical properties of adenine cation in different oligonucleotides: a PCM/TD-DFT study Lara Martinez-FernandezAurora Muñoz-LosaRoberto Improta Regular Article 26 February 2018 Article: 39
Role and nature of halogen bonding in inhibitor⋅⋅⋅receptor complexes for drug discovery: casein kinase-2 (CK2) inhibition as a case study Mahmoud A. A. IbrahimAbeer A. M. HasbGamal A. H. Mekhemer Regular Article 26 February 2018 Article: 38
DFT rationalization of the room-temperature luminescence properties of Ru(bpy) 3 2+ and Ru(tpy) 2 2+ : 3MLCT–3MC minimum energy path from NEB calculations and emission spectra from VRES calculations Adrien SoupartIsabelle M. DixonJean-Louis Heully Regular Article 26 February 2018 Article: 37
Importance of one-parameter hybrid exchange-correlation functionals in band gaps of transition metal and metalloid oxides Alejandra M. Navarrete-LópezMarcos Rivera-AlmazoRubicelia Vargas Regular Article 24 February 2018 Article: 36
On the convergence of the ccJ-pVXZ and pcJ-n basis sets in CCSD calculations of nuclear spin–spin coupling constants: some difficult cases Rasmus FaberStephan P. A. Sauer Regular Article 23 February 2018 Article: 35
C → N coordination bonds in (CCC) → N + ← (L) complexes Neha PatelBalu FalkePrasad V. Bharatam Regular Article 21 February 2018 Article: 34
The isotope effect on charge transport for bithiophene and di(n-hexyl)-bithiophene: impacts of deuteration position, deuteration number and side chain substitution position Yuqian JiangZhigang ShuaiMinghua Liu Regular Article 21 February 2018 Article: 33
Core excitations of the solid oxygen ε phase: periodic hybrid density functional theory studies with localized atomic basis Alejandro Ramírez-SolísAlvaro Jesús Ochoa-CalleRamón Hernández-Lamoneda Regular Article 20 February 2018 Article: 32
Structural and optical properties of Ni atoms and \(\hbox {Ni}_{55}\) cluster adsorbed on a rutile \(\hbox {TiO}_{2}\) (110) surface José M. Castillo-RoblesEmilio Orgaz Regular Article 20 February 2018 Article: 31
A simple algorithm for the Kohn–Sham inversion problem applicable to general target densities Kati FinzelPaul W. AyersPatrick Bultinck Regular Article 20 February 2018 Article: 30
