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Molecular Physics
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Top Articles
Molecular Physics
7
Journals
26.7K
Articles
666K
Citations
5.2K
Authors
Most Cited Articles of Molecular Physics in 2015
Title
Journal
Year
Citations
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular Physics
2015
2.1K
Local structure analysis in ab initio liquid water
Molecular Physics
2015
83
The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids
Molecular Physics
2015
79
A new equation for calculation of chemical hardness of groups and molecules
Molecular Physics
2015
76
SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range
Molecular Physics
2015
63
Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods
Molecular Physics
2015
57
Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations
Molecular Physics
2015
52
A corresponding-states framework for the description of the Mie family of intermolecular potentials
Molecular Physics
2015
47
The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations
Molecular Physics
2015
43
On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation
Molecular Physics
2015
41
Controlled synthesis and analysis of He–H+3 in a 3.7 K ion trap
Molecular Physics
2015
39
Water: one molecule, two surfaces, one mistake
Molecular Physics
2015
39
A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory
Molecular Physics
2015
38
Decorated graphyne and its boron nitride analogue as versatile nanomaterials for CO detection
Molecular Physics
2015
33
The calculated rovibronic spectrum of scandium hydride, ScH
Molecular Physics
2015
32
Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies
Molecular Physics
2015
32
Conformational, electronic and antioxidant properties of lucidone, linderone and methyllinderone: DFT, QTAIM and NBO studies
Molecular Physics
2015
31
The importance of OH radical–neutral low temperature tunnelling reactions in interstellar clouds using a new model
Molecular Physics
2015
29
Geometric model-based fitting algorithm for orientation-selective PELDOR data
Molecular Physics
2015
29
A molecular dynamics simulation on the convective heat transfer in nanochannels
Molecular Physics
2015
28
Investigations on the local structure and EPR parameters for the trigonal Nd3+ centre in CdS
Molecular Physics
2015
28
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
Molecular Physics
2015
27
Time scales of supercooled water and implications for reversible polyamorphism
Molecular Physics
2015
27
Atomistic molecular dynamics simulations of H2O diffusivity in liquid and supercritical CO2
Molecular Physics
2015
27
Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths
Molecular Physics
2015
27
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