| 1 |
34347487 | Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages. | 2021 Aug 12 |
5 |
| 2 |
34612437 | Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car-parrinello molecular dynamics study. | 2021 Sep 14 |
2 |
| 3 |
32458893 | Absorption spectra of pyruvic acid in water: insights from calculations for small hydrates and comparison to experiment. | 2020 Jun 14 |
1 |
| 4 |
30604973 | Tautomerism of Inosine in Water: Is It Possible? | 2019 Jan 24 |
2 |
| 5 |
30908047 | Microsolvation Structures of Protonated Glycine and l-Alanine. | 2019 Apr 18 |
3 |
| 6 |
31388578 | The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H2SO4) and Lewis-Brønsted superacid (HF/SbF5). | 2019 Jul |
1 |
| 7 |
29328634 | Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications. | 2018 Feb 13 |
1 |
| 8 |
29331729 | Strong CH/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system size. | 2018 Mar |
1 |
| 9 |
29694779 | Interplay between Polarizability and Hydrogen Bond Network of Water: Reparametrizing the Flexible Single-Point-Charge Water Model by the Nonlinear Adaptive Force Matching Approach. | 2018 May 17 |
2 |
| 10 |
29789818 | The effect of hydration on the electronic structure and stability of the superalkali cation Li3. | 2018 Jun 6 |
1 |
| 11 |
30133282 | Catalytic Mechanism of Amyloid-β Peptide Degradation by Insulin Degrading Enzyme: Insights from Quantum Mechanics and Molecular Mechanics Style Møller-Plesset Second Order Perturbation Theory Calculation. | 2018 Sep 24 |
1 |
| 12 |
30239541 | [(H2O)Zn(Imidazole)n]2+: the vital roles of coordination number and geometry in Zn-OH2 acidity and catalytic hydrolysis. | 2018 Oct 3 |
1 |
| 13 |
30408970 | First vibrational investigations of N2O-H2O, N2O-(H2O)2, and (N2O)2-H2O complexes from the far to the near-infrared spectral region by neon matrix isolation and ab initio calculations. | 2018 Nov 7 |
1 |
| 14 |
28440370 | Structure of liquid water - a dynamical mixture of tetrahedral and 'ring-and-chain' like structures. | 2017 May 17 |
2 |
| 15 |
28478670 | Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method. | 2017 Jun 13 |
2 |
| 16 |
28914534 | Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory. | 2017 Oct 10 |
1 |
| 17 |
29111712 | Adsorption of Water onto SrTiO3 from Periodic Møller-Plesset Second-Order Perturbation Theory. | 2017 Dec 12 |
2 |
| 18 |
26661976 | Apparent activation of H2O and elimination of H2 from gas-phase mixed-metal complexes containing silver, calcium and deprotonated glycine. | 2016 Jan 15 |
1 |
| 19 |
26821830 | Why Is MP2-Water "Cooler" and "Denser" than DFT-Water? | 2016 Feb 18 |
9 |
| 20 |
26931703 | Acetic acid-water complex: The first observation of structures containing the higher-energy acetic acid conformer. | 2016 Feb 28 |
1 |
| 21 |
27073411 | Tautomerization, acidity, basicity, and stability of cyanoform: a computational study. | 2016 |
1 |
| 22 |
27155629 | Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity. | 2016 May 7 |
1 |
| 23 |
27351269 | Toward an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters. | 2016 Jul 21 |
1 |
| 24 |
27389224 | On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters. | 2016 Apr 21 |
1 |
| 25 |
27410160 | A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra. | 2016 Aug 9 |
1 |
| 26 |
27414989 | Interaction of Boron-Nitrogen Doped Benzene Isomers with Water. | 2016 Aug 11 |
2 |
| 27 |
27487325 | Effects of a Single Water Molecule on the Reaction Barrier of Interstellar CO2 Formation Reaction. | 2016 Aug 25 |
1 |
| 28 |
27711502 | Isomerization of the methoxy radical revisited: the impact of water dimers. | 2016 Oct 12 |
1 |
| 29 |
25207794 | Hydrogen bonding in the sulfuric acid-methanol-water system: a matrix isolation and computational study. | 2015 Mar 19 |
1 |
| 30 |
25424198 | Isomers of the acetic acid-water complex trapped in an argon matrix. | 2015 Mar 19 |
1 |
| 31 |
25573553 | Accurate vibrational spectra via molecular tailoring approach: a case study of water clusters at MP2 level. | 2015 Jan 7 |
1 |
| 32 |
26093555 | An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17. | 2015 Jun 21 |
2 |
| 33 |
26109375 | Modeling Electronic Polarizability Changes in the Course of a Magnesium Ion Water Ligand Exchange Process. | 2015 Aug 13 |
3 |
| 34 |
26118553 | The effect of electron correlation on the adsorption of hydrogen fluoride and water on magnesium fluoride surfaces. | 2015 Jul 28 |
1 |
| 35 |
26159036 | H-Bonding of Formic Acid with Its Decomposition Products: A Matrix Isolation and Computational Study of the HCOOH/CO and HCOOH/CO₂ Complexes. | 2015 Aug 6 |
1 |
| 36 |
26266554 | Competition Between H2SO4(-)(CH3)3N and H2SO4-H2O Interactions: Theoretical Studies on the Clusters [(CH3)3N]·(H2SO4)·(H2O)(3-7). | 2015 Aug 27 |
1 |
| 37 |
26374005 | Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations. | 2015 Sep 14 |
2 |
| 38 |
26574355 | Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters. | 2015 Apr 14 |
2 |
| 39 |
24366483 | The benzoic acid-water complex: a potential atmospheric nucleation precursor studied using microwave spectroscopy and ab initio calculations. | 2014 Feb 14 |
2 |
| 40 |
24473238 | Reaction of a charge-separated ONONO2 species with water in the formation of HONO: an MP2 Molecular Dynamics study. | 2014 Mar 14 |
1 |
| 41 |
24482156 | New accurate benchmark energies for large water clusters: DFT is better than expected. | 2014 Mar 30 |
1 |
| 42 |
24754754 | Concerted or stepwise mechanism? New insight into the water-mediated neutral hydrolysis of carbonyl sulfide. | 2014 May 15 |
2 |
| 43 |
25190311 | The structure and UV spectroscopy of benzene-water (Bz-W6) clusters using time-dependent density functional theory. | 2014 Nov |
1 |
| 44 |
25362296 | Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations. | 2014 Oct 28 |
3 |
| 45 |
25669355 | Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy. | 2014 Jan 21 |
1 |
| 46 |
26278261 | Correction to "Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory". | 2014 Sep 4 |
1 |
| 47 |
26583226 | Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations. | 2014 Dec 9 |
1 |
| 48 |
23311644 | Effect of hydrophobic interaction on structure, dynamics, and reactivity of water. | 2013 Feb 12 |
1 |
| 49 |
23609128 | Dynamics and structural changes of small water clusters on ionization. | 2013 Jul 5 |
1 |
| 50 |
23708614 | DFT and MP2 study of low barrier proton transfer in hydrazide schiff base tautomers via water bridges and in the gas. | 2013 Sep |
1 |