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■ Abbreviation / Long Form : DMC / diffusion Monte Carlo

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Total Number of Papers: 81
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Abbreviation:   DMC  (>> Co-occurring Abbreviation)
Long Form:   diffusion Monte Carlo
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No. Year Title Co-occurring Abbreviation
2019 Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene. ALMO-EDA, DFT, RPA
2019 Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated Methanol. ---
2018 Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of FeS. FCI, FN, sCI
2018 Fixed-Node, Importance-Sampling Diffusion Monte Carlo for Vibrational Structure with Accurate and Compact Trial States. VCI, VSCF
2018 Nuclear Quantum Effects and Thermodynamic Properties for Small (H2O)1-21X- Clusters (X- = F-, Cl-, Br-, I-). HA, HSM
2018 Quantum vortex melting and superconductor insulator transition in a 2D Josephson junction array in a perpendicular magnetic field via diffusion Monte Carlo. JJA, SIT, VMC
2018 Spectral signatures of proton delocalization in H+(H2O)n=1-4 ions. HCAO
2017 A Computational Scheme To Evaluate Hamaker Constants of Molecules with Practical Size and Anisotropy. ---
2017 Accurate barrier heights using diffusion Monte Carlo. ---
10  2017 Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes. GGAs, LSDA, NGAs
11  2017 H4: A model system for assessing the performance of diffusion Monte Carlo calculations using a single Slater determinant trial function. SD
12  2017 Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method. AIRSS, DFT, QMC
13  2017 Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo. ---
14  2016 Calculating potential energy curves with fixed-node diffusion Monte Carlo: CO and N2. PECs, QMC
15  2016 Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules. MUE, PPs, TMCDs
16  2016 Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6](2.). ---
17  2016 Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene. DFT
18  2016 Performance of quantum Monte Carlo for calculating molecular bond lengths. DFT, HF, MADs, MCSCF, QMC, VMC
19  2016 Quantum Monte Carlo Study of the Reactions of CH with Acrolein: Major and Minor Channels. QMC
20  2016 Quest for Inexpensive Hydrogen Isotopic Fractionation: Do We Need 2D Quantum Confining in Porous Materials or Are Rough Surfaces Enough? The Case of Ammonia Nanoclusters. CNT, Eads, Ekin, MOF, PES
21  2016 Smart darting diffusion Monte Carlo: Applications to lithium ion-Stockmayer clusters. ---
22  2015 A quantum Monte Carlo study of the reactions of CH with acrolein. QMC
23  2015 Assessing the Performance of the Diffusion Monte Carlo Method As Applied to the Water Monomer, Dimer, and Hexamer. ---
24  2015 Binding energies from diffusion Monte Carlo for the MB-pol H2O and D2O dimer: A comparison to experimental values. PES
25  2015 Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited. DFT, MPC, p-DIB
26  2015 Persistence of dual free internal rotation in NH4(+)(H2O)Hen=0-3 ion-molecule complexes: expanding the case for quantum delocalization in He tagging. CIVP, IRMPD
27  2015 Quantum Monte Carlo calculation of the binding energy of the beryllium dimer. ---
28  2015 Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide. ---
29  2014 A fixed-node diffusion Monte Carlo study of the 1,2,3-tridehydrobenzene triradical. CAS, MRCI
30  2014 Exciplexes with ionic dopants: stability, structure, and experimental relevance of M(+)((2)P)(4)He(n) (M = Sr, Ba). PEC, PES
31  2014 Full-dimensional MCTDH/MGPF study of the ground and lowest lying vibrational states of the bihydroxide H3O2(-) complex. ---
32  2014 On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study. DFT, MD, PIMD, QNEs
33  2014 Practical Schemes for Accurate Forces in Quantum Monte Carlo. VD, VMC
34  2014 Simultaneous evaluation of multiple rotationally excited states of H3(+), H3O(+), and CH5(+) using diffusion Monte Carlo. ---
35  2014 Theoretical study of the binding energy of a methane molecule in a (H2O)20 dodecahedral cage. SAPT
36  2013 Coinage metal exciplexes with helium atoms: a theoretical study of M*(2L)He(n) (M = Cu, Ag, Au; L = P,D). DIM
37  2013 Communication: A new ab initio potential energy surface for HCl-H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction. ---
38  2013 Diffusion Monte Carlo in internal coordinates. ---
39  2013 Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface. ---
40  2013 Investigation of the structure and spectroscopy of H5(+) using diffusion Monte Carlo. ---
41  2013 The Importance of Electron Correlation on Stacking Interaction of Adenine-Thymine Base-Pair Step in B-DNA: A Quantum Monte Carlo Study. AA, DFT, HF
42  2012 Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models. SAPT
43  2012 Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters. DFT
44  2012 First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects. DFT, vdW
45  2012 Fixed node diffusion Monte Carlo using a genetic algorithm: a study of the CO-(4)He(N) complex, N = 1…10. GA, IR
46  2012 Population size bias in diffusion Monte Carlo. PIGS
47  2012 Relativistic diffusion Monte Carlo method: zeroth-order regular approximation-diffusion Monte Carlo method in a spin-free formalism. ZORA
48  2011 Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations. DFT
49  2011 Higher order diffusion Monte Carlo propagators for linear rotors as diffusion on a sphere: development and application to O2@He(n). ---
50  2011 Proton ordering in cubic ice and hexagonal ice; a potential new ice phase--XIc. DFT, Ih
51  2011 Quantum features of a barely bound molecular dopant: Cs2(3Sigmau) in bosonic helium droplets of variable size. PIMC
52  2011 Quantum Monte Carlo calculations of the dimerization energy of borane. FN
53  2011 Solubility of metal atoms in helium droplets: exploring the effect of the well depth using the coinage metals Cu and Ag. ---
54  2010 A diffusion Monte Carlo study of the O-H bond dissociation of phenol. BDE
55  2010 Application of the diffusion Monte Carlo method to the binding of excess electrons to water clusters. ---
56  2010 Computation of nodal surfaces in fixed-node diffusion Monte Carlo calculations using a genetic algorithm. ---
57  2010 Hydrogen molecules inside fullerene C70: quantum dynamics, energetics, maximum occupancy, and comparison with C60. PES, T-R, ZPEs
58  2010 Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited. LRDMC
59  2009 Excited states of methylene from quantum Monte Carlo. CAS
60  2009 Spin-driven structural effects in alkali doped (4)He clusters from quantum calculations. ---
61  2008 Bond dissocation and conformational energetics of tetrasulfur: a quantum Monte Carlo study. DMC/NO, VMC
62  2008 Breathing orbital valence bond method in diffusion Monte Carlo: C-H bond dissociation of acetylene. BDE, BOVB, C-H, LDA
63  2008 Fixed-node diffusion Monte Carlo study of the structures of m-benzyne. ---
64  2008 Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface. PES, ZPE
65  2008 Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study. VMC
66  2008 Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: energetics, occupancy, and vibrationally averaged cluster structures. T-R, ZPE
67  2008 Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer. DFT
68  2007 Hellman-Feynman operator sampling in diffusion Monte Carlo calculations. ---
69  2007 Metal ion dependent adhesion sites in integrins: a combined DFT and QMC study on Mn2+. ---
70  2007 Quantum Monte Carlo study of first-row atoms using transcorrelated variational Monte Carlo trial functions. TC-VMC
71  2007 The conformers of hydroxyacetaldehyde. ---
72  2006 Improved diffusion Monte Carlo propagators for bosonic systems using Ito calculus. SDE
73  2006 Quantum solvation dynamics of HCN in a helium-4 droplet. ---
74  2005 (HCl)2 and (HF)2 in small helium clusters: quantum solvation of hydrogen-bonded dimers. ---
75  2005 A version of diffusion Monte Carlo method based on random grids of coherent states. II. Six-dimensional simulation of electronic states of H2. ---
76  2005 Ar(n)HF van der Waals clusters revisited: II. Energetics and HF vibrational frequency shifts from diffusion Monte Carlo calculations on additive and nonadditive potential-energy surfaces for n=1-12. PESs
77  2005 Br2(X) microsolvation in helium clusters: effect of the interaction on the quantum solvent density distribution. ---
78  2005 Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface. ---
79  2005 Nuclear quantum effects on the structure and energetics of (H2O)6H+. ---
80  2005 Quantum studies of the vibrations in H3O2- and D3O2-. ---
81  2004 Quantum Monte Carlo study of the reaction: Cl+CH3OH-->CH2OH+HCl. ---