7
Journals
26.7K
Articles
666K
Citations
5.2K
Authors

Most Cited Articles of Molecular Physics in 2015

TitleJournalYearCitations
Advances in molecular quantum chemistry contained in the Q-Chem 4 program packageMolecular Physics20152.1K
Local structure analysis in ab initio liquid waterMolecular Physics201583
The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluidsMolecular Physics201579
A new equation for calculation of chemical hardness of groups and moleculesMolecular Physics201576
SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature rangeMolecular Physics201563
Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methodsMolecular Physics201557
Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculationsMolecular Physics201552
A corresponding-states framework for the description of the Mie family of intermolecular potentialsMolecular Physics201547
The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculationsMolecular Physics201543
On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupationMolecular Physics201541
Controlled synthesis and analysis of He–H+3 in a 3.7 K ion trapMolecular Physics201539
Water: one molecule, two surfaces, one mistakeMolecular Physics201539
A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theoryMolecular Physics201538
Decorated graphyne and its boron nitride analogue as versatile nanomaterials for CO detectionMolecular Physics201533
The calculated rovibronic spectrum of scandium hydride, ScHMolecular Physics201532
Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energiesMolecular Physics201532
Conformational, electronic and antioxidant properties of lucidone, linderone and methyllinderone: DFT, QTAIM and NBO studiesMolecular Physics201531
The importance of OH radical–neutral low temperature tunnelling reactions in interstellar clouds using a new modelMolecular Physics201529
Geometric model-based fitting algorithm for orientation-selective PELDOR dataMolecular Physics201529
A molecular dynamics simulation on the convective heat transfer in nanochannelsMolecular Physics201528
Investigations on the local structure and EPR parameters for the trigonal Nd3+ centre in CdSMolecular Physics201528
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximationsMolecular Physics201527
Time scales of supercooled water and implications for reversible polyamorphismMolecular Physics201527
Atomistic molecular dynamics simulations of H2O diffusivity in liquid and supercritical CO2Molecular Physics201527
Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengthsMolecular Physics201527