J. Chem. Theory Comput., Just Accepted
Publication Date (Web): March 24, 2016 (Article)
DOI: 10.1021/acs.jctc.6b00197
Recently, we have developed an integration approach for the calculations of ionization potentials (IPs), and electron affinities (EAs) of molecular systems at the level of second-order Møller-Plesset (MP2) [N. Q. Su, and X. Xu, J. Chem. Theory Comput. 11,...
J. Chem. Eng. Data, 2016, 61 (4), pp 1682–1683
Publication Date (Web): March 22, 2016 (Addition/Correction)
DOI: 10.1021/acs.jced.6b00114
Tony Anacker, J. Grant Hill, and Joachim Friedrich
J. Phys. Chem. A, Just Accepted
Publication Date (Web): March 22, 2016 (Article)
DOI: 10.1021/acs.jpca.6b01097
Minimal basis sets, denoted DSBSenv, have been developed based on the segmented basis sets of Ahlrichs and co-workers for use as environmental basis set for the domain-specific basis set incremental scheme with the aim of decreasing the CPU requirements ...
Manuel Lara, Simon Chefdeville, Pascal Larregaray, Laurent Bonnet, Jean-Michel Launay, Michel Costes, Christian Naulin, and Astrid Bergeat
J. Phys. Chem. A, Articles ASAP (As Soon As Publishable)
Publication Date (Web): March 17, 2016 (Article)
DOI: 10.1021/acs.jpca.6b01182
The excitation function of the S(1D) + D2 reaction was determined in a crossed molecular beam apparatus for collision energies ranging from 1817 to 47 J mol–1 in the near-cold regime. A very good overall agreement was found between experimental data and ...
Shai Machnes, Elie Assémat, Henrik R. Larsson, and David J. Tannor
J. Phys. Chem. A, Articles ASAP (As Soon As Publishable)
Publication Date (Web): March 15, 2016 (Article)
DOI: 10.1021/acs.jpca.5b12370
We describe the mathematical underpinnings of the biorthogonal von Neumann method for quantum mechanical simulations (PvB). In particular, we present a detailed discussion of the important issue of nonorthogonal projection onto subspaces of biorthogonal ...
Philipp Bertocco, Christoph Bolli, Bruno A. Correia Bicho, Carsten Jenne, Berrin Erken, Risto S. Laitinen, Helene A. Seeger, and Teemu T. Takaluoma
Inorg. Chem., 2016, 55 (7), pp 3599–3604
Publication Date (Web): March 15, 2016 (Article)
DOI: 10.1021/acs.inorgchem.6b00118
While hydrogen bridging is very common in boron chemistry, halogen bridging is rather rare. The simplest halogen-bridged boron compounds are the [B2X7]− anions (X = F, Cl, Br, I), of which only [B2F7]− has been reported to exist experimentally. In this ...
The C2-symmetric structures of [B2X7]− (X = F, Cl, Br, I) were optimized. The bonding in [B2F7]− is mainly governed by electrostatics, while in [B2I7]− the charge is almost equally distributed over all atoms and additional weak iodine···iodine interactions are observed as shown by an atoms in molecules analysis. On the basis of thermodynamic estimations salts of these anions may be stabilized by large cations in the solid state, even though experimental attempts have yet failed.
Jason R. Mick, Mohammad Soroush Barhaghi, and Jeffrey J. Potoff
J. Chem. Eng. Data, 2016, 61 (4), pp 1625–1631
Publication Date (Web): March 14, 2016 (Article)
DOI: 10.1021/acs.jced.5b01002
Histogram-reweighting Monte Carlo simulations in the grand canonical ensemble are used to determine saturated liquid and vapor densities, vapor pressures, heats of vaporization, and compressibility factors for radon-222 from the normal boiling point to ...
Ondřej Kroutil, Milan Předota, and Zdeněk Chval
Inorg. Chem., 2016, 55 (7), pp 3252–3264
Publication Date (Web): March 14, 2016 (Article)
DOI: 10.1021/acs.inorgchem.5b02261
The structure of the hydration shell of cisplatin, cis-[Pt(NH3)2Cl2], and its aquated derivatives cis-[Pt(NH3)2Cl(H2O)]+, cis-[Pt(NH3)2OH(H2O)]+, and cis-[Pt(NH3)2(H2O)2]2+ were studied by a number of density functional molecular dynamics (DFT-MD) ...
A nonclassical Pt···H−O−H hydrogen bond was observed in the hydration shell of cisplatin and its aquated derivatives, including the highly positively charged cis-[Pt(NH3)2(H2O)2]2+ complex. This weak interaction is stabilized by orbital and dispersion energies. At the same time the interaction has to be enabled by a fitting network of hydrogen bonds formed by neighboring solvent molecules and the ligands of the complex.
Xiaolu Cheng, Jonathan D. Herr, and Ryan P. Steele
J. Chem. Theory Comput., 2016, 12 (4), pp 1627–1638
Publication Date (Web): March 11, 2016 (Article)
DOI: 10.1021/acs.jctc.6b00021
This work investigates the use of multiple-timestep schemes in imaginary time for computationally efficient ab initio equilibrium path integral simulations of quantum molecular motion. In the simplest formulation, only every nth path integral replica is ...
Shengfa Ye, Eckhard Bill, and Frank Neese
Inorg. Chem., 2016, 55 (7), pp 3468–3474
Publication Date (Web): March 11, 2016 (Article)
DOI: 10.1021/acs.inorgchem.5b02908
The electronic structure analysis of the low-spin iron(II/I/0) complexes [Fe(N2)(SiPiPr3)]+/0/– (SiPiPr3 = [Si(o-C6H4PiPr2)3]−) recently published by J. Peters et al. (Nature Chem.2010, 2, 558–565) reveals that the redox processes stringing this electron ...
An electronic structure analysis of the low-spin iron(II/I/0) complexes [Fe(N2)(SiPiPr3)]+/0/− (SiPiPr3 = [Si(o-C6H4PiPr2)3]−) shows that the redox processes threading this electron-transfer series are best viewed as metal-centered reductions, i.e. FeIIN20 → FeIN20 → Fe0N20. However, the measured isomer shifts are more negative for the lower oxidation states, whereas typically isomer shifts tend to increase upon iron reduction. Our results demonstrate how the unusual correlation can be quantitatively traced back to the contraction of the Fe−N2 bond length due to gradually enhanced π-backdonation throughout the series.
Frithjof H. Dubberke, Markus Riepold, Elmar Baumhögger, and Jadran Vrabec
J. Chem. Eng. Data, 2016, 61 (4), pp 1632–1636
Publication Date (Web): March 9, 2016 (Article)
DOI: 10.1021/acs.jced.5b01007
Oxygen is the second-most abundant element in the earth’s atmosphere and plays an important role in various engineering applications. The precise knowledge of its thermophysical properties is thus important. As a fully fledged thermodynamic property, the ...
Adam A. Holmes, Hitesh J. Changlani, and C. J. Umrigar
J. Chem. Theory Comput., 2016, 12 (4), pp 1561–1571
Publication Date (Web): March 9, 2016 (Article)
DOI: 10.1021/acs.jctc.5b01170
We introduce an algorithm for sampling many-body quantum states in Fock space. The algorithm efficiently samples states with probability approximately proportional to an arbitrary function of the second-quantized Hamiltonian matrix element connecting the ...
Christopher J. Stein and Markus Reiher
J. Chem. Theory Comput., 2016, 12 (4), pp 1760–1771
Publication Date (Web): March 9, 2016 (Article)
DOI: 10.1021/acs.jctc.6b00156
One of the key challenges of quantum-chemical multi-configuration methods is the necessity to manually select orbitals for the active space. This selection requires both expertise and experience and can therefore impose severe limitations on the ...
Xiaoju Guo, Morten M. Smedskjaer, and John C. Mauro
J. Phys. Chem. B, 2016, 120 (12), pp 3226–3231
Publication Date (Web): March 9, 2016 (Article)
DOI: 10.1021/acs.jpcb.6b00141
Understanding nonequilibrium glassy dynamics is of great scientific and technological importance. However, prediction of the temperature, thermal history, and composition dependence of nonequilibrium viscosity is challenging due to the noncrystalline and ...
Yasutomo Segawa, Akiko Yagi, Hideto Ito, and Kenichiro Itami
Org. Lett., 2016, 18 (6), pp 1430–1433
Publication Date (Web): March 8, 2016 (Letter)
DOI: 10.1021/acs.orglett.6b00365
A theoretical study on the strain energy of carbon nanobelts, i.e. the belt-shaped molecules representing the sidewall structures of carbon nanotubes, is reported. The strain energy of carbon nanobelts with chiral indices (n,n), (n,0), and (n,m) was ...
Sougata Pal, Dhara J. Trivedi, Alexey V. Akimov, Bálint Aradi, Thomas Frauenheim, and Oleg V. Prezhdo
J. Chem. Theory Comput., 2016, 12 (4), pp 1436–1448
Publication Date (Web): March 8, 2016 (Article)
DOI: 10.1021/acs.jctc.5b01231
Excited state dynamics at the nanoscale requires treatment of systems involving hundreds and thousands of atoms. In the majority of cases, depending on the process under investigation, the electronic structure component of the calculation constitutes the ...
Baolin An, Longshan Tan, Yuanyuan Duan, and Zhen Yang
J. Chem. Eng. Data, 2016, 61 (4), pp 1462–1467
Publication Date (Web): March 7, 2016 (Article)
DOI: 10.1021/acs.jced.5b00784
Liquid phase pvT properties of 1,1,1,2,3,3,3-heptafluoropropane (R-227ea) and HFE-7100 were measured precisely using a constant-volume cell. The pvT property of R-227ea was measured in the temperature range of (266 to 313) K and the pressure range of (...
Takashi Tsuchimochi and Seiichiro Ten-no
J. Chem. Theory Comput., 2016, 12 (4), pp 1741–1759
Publication Date (Web): March 7, 2016 (Article)
DOI: 10.1021/acs.jctc.6b00137
In our recent Communication (J. Chem. Phys.2016, 144, 011101), we proposed Wick’s theorem for nonorthogonal determinants and applied it to spin-extended configuration interaction with singles and doubles (ECISD) based on spin-projected unrestricted ...
Andrew J. Schultz, Sabry G. Moustafa, Weisong Lin, Steven J. Weinstein, and David A. Kofke
J. Chem. Theory Comput., 2016, 12 (4), pp 1491–1498
Publication Date (Web): March 7, 2016 (Article)
DOI: 10.1021/acs.jctc.6b00018
A general framework is established for reformulation of the ensemble averages commonly encountered in statistical mechanics. This “mapped-averaging” scheme allows approximate theoretical results that have been derived from statistical mechanics to be ...
Pascal Hebbeker, Per Linse, and Stefanie Schneider
J. Chem. Theory Comput., 2016, 12 (4), pp 1459–1465
Publication Date (Web): March 7, 2016 (Article)
DOI: 10.1021/acs.jctc.5b00797
An adaptive algorithm optimizing single-particle translational displacement parameters in Metropolis Monte Carlo simulations is presented. The optimization is based on maximizing the mean square displacement of a trial move. It is shown that a large mean ...
