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Revealing Nucleic Acid Mutations Using Förster Resonance Energy Transfer-Based ProbesA survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structuresFurther benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studiesInfrared spectroscopic and theoretical studies of the OTiF2, OZrF2 and OHfF2 molecules with terminal oxo ligands.Experimental and theoretical investigations of the self-association of oxaliplatin.Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling.A coherent nonlinear optical signal induced by electron correlations.An ab initio/Rice-Ramsperger-Kassel-Marcus prediction of rate constant and product branching ratios for unimolecular decomposition of propen-2-ol and related H + CH2COHCH2 reaction.Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones.Pentavalent lanthanide nitride-oxides: NPrO and NPrO- complexes with N≡Pr triple bondsProbing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption.Formation of ultracold SrYb molecules in an optical lattice by photoassociation spectroscopy: theoretical prospects.Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond.Theoretical study on low-lying electronic states of Kr2(+), Xe2(+), and Rn2(+).Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling.Measurement and laser control of attosecond charge migration in ionized iodoacetylene.Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method.Understanding the structural transformation, stability of medium-sized neutral and charged silicon clusters.Feynman's clock, a new variational principle, and parallel-in-time quantum dynamics.The DNA and RNA sugar-phosphate backbone emerges as the key player. An overview of quantum-chemical, structural biology and simulation studies.Computational approaches to the chemical conversion of carbon dioxide.A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method.Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals.Many-body dispersion effects in the binding of adsorbates on metal surfaces.One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms.Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules.Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids.Calculating potential energy curves with fixed-node diffusion Monte Carlo: CO and N2.Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions.Structural transition upon hydrogenation of B20 at different charge states: from tubular to disk-like, and to cage-like.DFT Methods to Study the Reaction Mechanism of Iridium-Catalyzed Hydrogenation of Olefins: Which Functional Should be Chosen?Quantitative characterization of exciton from GW+Bethe-Salpeter calculation.State-specific multireference perturbation theory with improved virtual orbitals: taming the ground state of F2 , Be2, and N2.Peroxyacetyl radical: electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state.The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.Quantum chemical protocols for modeling reactions and spectra in astrophysical ice analogs: the challenging case of the C⁺ + H₂O reaction in icy grain mantles.Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers.
P2860
Q26740532-14FB3F78-F1BF-4260-AF76-B0AFD84DE322Q29307538-E0CE5D3E-59C4-4471-8B68-2B26A621C2B0Q30049002-A39EB396-D567-44C6-BFCB-D342C3B18298Q30455972-BA14B2CB-95F6-4123-B5C0-94B669081EFBQ30830211-B68701F1-67F9-4772-B1A2-8ED76A559176Q31024496-A541FBFC-6F42-4B79-B761-E1732C3EB1E7Q33310460-B583716D-BD4C-4E20-8EA7-6A6C1488504EQ33441629-A580C538-6A9E-4BD5-99A5-AD1738C33F70Q33458948-B4304C00-6E22-4011-8DAE-41F1994DBEEDQ33698212-FD01BF5F-2057-4B7C-8701-F3A2F2E5E9C0Q33826312-2EAF5BC3-39CB-401E-825B-1A483CF26B02Q34001554-39EA5A12-76FF-434C-824B-3BBDBED92A73Q34148903-C688935C-7786-4543-9815-712855050DA1Q34619411-EDB3030B-A875-4D50-80F9-2A73DF3134D1Q35437999-88580145-D672-414B-845A-4FF8EC37C9A3Q35602778-8CCB70A9-B8B8-488A-A46F-5D8877968108Q35818161-E3033599-4F45-45E3-A887-F5EFE69BB166Q35858010-8EB023B5-1052-42A2-A253-7E251A0B5B3BQ36070449-80009274-33DB-46DC-9215-6ABDAC46F8E9Q36242216-77D58D57-FF07-426B-918E-8A06B60EED64Q37236314-1279E280-CC6C-4708-B632-8A81E50D9B5DQ38052698-49A6A4ED-0ECB-4286-B299-5E7C2496F120Q38110254-23C0E9AB-0020-41E9-8160-02EEA4C57AC0Q38125491-33305DD3-1432-46CE-924A-1C35FFF8AFFDQ38205183-F718F3A4-531E-4321-8E1C-9485B1BCF76EQ38381286-59C6CDBB-5FFA-434D-9AF7-AF018482F05BQ38587556-17AD608C-4300-4FA5-8D99-DB23A77532AFQ38648766-829468BE-2BB5-44B6-B36C-7CF81C05FA13Q38666793-09B1F637-9661-4C80-8AEE-E6F1476FC0BCQ38705428-F03DB231-B9EB-4DC1-811F-4ADC12B1A0A3Q38781797-8A722802-2223-4306-AB94-2E5B8B0711A5Q38813036-5E4B9071-E167-45A3-8C67-493DDF6D1B06Q38912928-1BEA7A6C-D083-49BF-93E8-22C249538E86Q38939712-B3B9A734-DF9C-457C-839D-8B762D9791C1Q38986170-AD80EE69-E002-4BB8-86A0-8188AB5F90E0Q39032915-B2CFAA48-1CD1-4CED-A2B4-6422BA8459C7Q39041959-04F6612B-8A49-4B25-B1EE-4F5FE3B98F77Q39082891-1BBCF8DB-7BAA-4763-9BDB-A9F4DEB63DD5Q39134432-049E7DB8-284C-41CF-A669-A7CBD46EF3A6Q39383509-F8B2ECED-71A4-47C7-8032-342EF15DCD5D
P2860
description
2007 nî lūn-bûn
@nan
2007 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
Coupled-cluster theory in quantum chemistry
@ast
Coupled-cluster theory in quantum chemistry
@en
Coupled-cluster theory in quantum chemistry
@nl
type
label
Coupled-cluster theory in quantum chemistry
@ast
Coupled-cluster theory in quantum chemistry
@en
Coupled-cluster theory in quantum chemistry
@nl
prefLabel
Coupled-cluster theory in quantum chemistry
@ast
Coupled-cluster theory in quantum chemistry
@en
Coupled-cluster theory in quantum chemistry
@nl
P2860
P3181
P1476
Coupled-cluster theory in quantum chemistry
@en
P2093
Monika Musiał
Rodney J. Bartlett
P2860
P304
P3181
P356
10.1103/REVMODPHYS.79.291
P577
2007-02-22T00:00:00Z