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41. Full Text Regularized orbital-optimized second-order perturbation theory
by Stück, David and Head-Gordon, Martin
The Journal of chemical physics, ISSN 0021-9606, 12/2013, Volume 139, Issue 24, pp. 244109 - 244109
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Perturbation theory | Molecular orbitals | Parameters | Atomizing | Organometallic compounds | Dependence | Atomization | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ORGANOMETALLIC COMPOUNDS | INTERACTIONS | PERTURBATION THEORY | ACCURACY
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42. Full Text Nature of Halide–Water Interactions: Insights from Many-Body Representations and Density Functional Theory
by Bizzarro, Brandon B and Egan, Colin K and Paesani, Francesco
Journal of chemical theory and computation, ISSN 1549-9618, 05/2019, Volume 15, Issue 5, pp. 2983 - 2995
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Molecular orbitals | Density functional theory | Dimers | Trimers | Decomposition | Charge transfer
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43. Full Text Structure effect on transition mechanism of UV–visible absorption spectrum in polyimides: A density functional theory study
by Ma, Yanping and Hu, Chenchen and Guo, Hongxia and Fan, Lin and Yang, Shiyong and Sun, Wen-Hua
Polymer (Guilford), ISSN 0032-3861, 07/2018, Volume 148, pp. 356 - 369
Transition mechanism | DFT and TDDFT | Transparent polyimide | Polymer Science | Physical Sciences | Science & Technology | Density functionals | Adsorption | Specific gravity | Analysis | Polyimides | Transitions | Molecular orbitals | Density | Monomers | Polyimide resins | Molecules | Time dependence | Absorption | Density functional theory | Dimers | Absorption spectra | Dianhydrides | Species
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44. Full Text Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation
by Nakai, Hiromi
International journal of quantum chemistry, ISSN 0020-7608, 2007, Volume 107, Issue 14, pp. 2849 - 2869
non‐Born–Oppenheimer theory | nuclear orbital plus molecular orbital theory | vibrational state | Nuclear orbital plus molecular orbital theory | Non-Born-Oppenheimer theory | Vibrational state
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45. Full Text Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory
by Xu, Xi and Yang, Yang
The Journal of chemical physics, ISSN 0021-9606, 08/2020, Volume 153, Issue 7, pp. 74106 - 074106
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Molecular orbitals | Chemical reactions | Density functional theory | Index Medicus
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46. Full Text Closed loops theory on the third-order nonlinear optical property of α- and β- isomers of [M8O26]4−: a TDDFT study
by Li, Fujun and Hu, Xiaojun and Sa, Rongjian
Molecular physics, ISSN 0026-8976, 10/2013, Volume 111, Issue 20, pp. 3081 - 3086
the second hyperpolarisabilities | NLO response | molecular orbital closed loops | polyoxometallate | density functional theory
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47. Full Text Theory and range of modern semiempirical molecular orbital methods
by Bredow, Thomas and Bredow, Thomas and Jug, Karl and Jug, Karl
Theoretical chemistry accounts, ISSN 1432-881X, 02/2005, Volume 113, Issue 1, pp. 1 - 14
Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Inorganic Chemistry | Semiempirical parameterization | Semiempirical applications | Semiempirical molecular orbital methods | Organic Chemistry | Physical Sciences | Chemistry, Physical | Science & Technology
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48. Full Text The first order atomic fragment approach—An orbital-free implementation of density functional theory
by Finzel, K
The Journal of chemical physics, ISSN 0021-9606, 07/2019, Volume 151, Issue 2, pp. 024109 - 024109
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Organic chemistry | Parameters | Mathematical analysis | Independent variables | Dependence | Chemical bonds | Molecular orbitals | Density functional theory | Electron density
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49. Full Text (Fe3+)-UVC-(aliphatic/phenolic carboxyl acids) systems for diethyl phthalate ester degradation: A density functional theory (DFT) and experimental study
by Shuai, Wenjuan and Liu, Cun and Wang, Yuheng and Zhu, Fengxiao and Zhou, Dongmei and Gao, Juan
Applied catalysis. A, General, ISSN 0926-860X, 10/2018, Volume 567, pp. 20 - 27
Diethyl phthalate ester | Photo-catalysis | Multilinear regression | Density function theory | Low molecular weight organic acid | Physical Sciences | Chemistry | Life Sciences & Biomedicine | Environmental Sciences & Ecology | Chemistry, Physical | Science & Technology | Environmental Sciences | Photodegradation | Organic chemistry | Correlation coefficients | Molecular orbitals | Density functional theory | Catalysis | Chemical properties | Regression analysis | Pollutants | Aliphatic compounds | Organic acids | Hydroxyl groups
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50. Full Text Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method
by Katouda, Michio
Theoretical chemistry accounts, ISSN 1432-881X, 10/2011, Volume 130, Issue 2, pp. 449 - 453
Theoretical and Computational Chemistry | Second-order Møller–Plesset perturbation theory | Chemistry | Physical Chemistry | Three-body fragment molecular orbital method | Atomic/Molecular Structure and Spectra | Density fitting MP2 | Inorganic Chemistry | RI-MP2 | Organic Chemistry | Resolution of identity approximation | Second-order Møller-Plesset perturbation theory | Physical Sciences | Chemistry, Physical | Science & Technology | Proteins | Methods
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