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symmetry-adapted-cluster (247) 247
physics, atomic, molecular & chemical (164) 164
chemistry, physical (137) 137
excited-states (127) 127
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expansion (87) 87
sac ci theories (74) 74
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sac-ci (29) 29
configuration-interaction (25) 25
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analysis (24) 24
open-shell systems (22) 22
single-reference formalism (22) 22
electron correlations (21) 21
free-base porphin (21) 21
gaussian-basis sets (21) 21
spectra (21) 21
excitation (20) 20
index medicus (20) 20
absorption-spectra (19) 19
spectroscopy (19) 19
ab-initio (17) 17
mathematical analysis (17) 17
molecular calculations (17) 17
molecules (17) 17
rydberg excitations (17) 17
body perturbation-theory (16) 16
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chemical properties (14) 14
excited states (14) 14
chemistry (13) 13
configuration-interaction method (13) 13
incomplete model spaces (13) 13
ionization (13) 13
research (13) 13
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configuration-interaction calculations (12) 12
electron correlation (12) 12
excited electronic states (12) 12
full configuration-interaction (12) 12
open-shell (12) 12
perturbation-theory (12) 12
potential-energy surfaces (12) 12
wave-functions (12) 12
configuration interaction (11) 11
configuration-interaction theory (11) 11
general-r method (11) 11
molecular-orbital methods (11) 11
connected triple excitations (10) 10
connected-diagram expansions (10) 10
density functionals (10) 10
organic chemistry (10) 10
physical chemistry (10) 10
response functions (10) 10
atoms (9) 9
circular dichroism (9) 9
color-tuning mechanism (9) 9
correlated molecular calculations (9) 9
coupled-cluster method (9) 9
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potential-energy curves (9) 9
quantum theory (9) 9
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density functional theory (8) 8
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inorganic chemistry (8) 8
materials science, multidisciplinary (8) 8
ci theories (7) 7
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structure (7) 7
theoretical and computational chemistry (7) 7
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derivatives (6) 6
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1. Full Text Multireference Nature of Chemistry: The Coupled-Cluster View
by Lyakh, Dmitry I and Musiał, Monika and Lotrich, Victor F and Bartlett, Rodney J
Chemical Reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, pp. 182 - 243
SINGLE-REFERENCE FORMALISM | INCOMPLETE MODEL SPACES | UNITARY-GROUP APPROACH | MANY-BODY PERTURBATION | POTENTIAL-ENERGY SURFACES | OPEN-SHELL SYSTEMS | SYMMETRY-ADAPTED-CLUSTER | DOUBLES CONFIGURATION-INTERACTION | CHEMISTRY, MULTIDISCIPLINARY | ELECTRON-PAIR APPROXIMATION | CONSISTENT INTERMEDIATE HAMILTONIANS | Chemical bonds | Electron configuration | Research | Analysis | Cluster theory (Nuclear physics) | Excited state chemistry
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2. Full Text D-D-pi-A-Type Organic Dyes for Dye-Sensitized Solar Cells with a Potential for Direct Electron Injection and a High Extinction Coefficient: Synthesis, Characterization, and Theoretical Investigation
by Namuangruk, S and Fukuda, R and Ehara, M and Meeprasert, J and Khanasa, T and Morada, S and Kaewin, T and Jungsuttiwong, S and Sudyoadsuk, T and Promarak, V
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 12/2012, Volume 116, Issue 49, pp. 25653 - 25663
A series of organic sensitizers with the direct electron injection mechanism and a high molar extinction coefficient comprising double donors, a pi-spacer, and... 
MOLECULAR-ORBITAL METHODS | DONOR | PERFORMANCE | MATERIALS SCIENCE, MULTIDISCIPLINARY | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | NANOSCIENCE & NANOTECHNOLOGY | TIO2 FILMS | VALENCE BASIS-SETS | WAVE-FUNCTION | STRUCTURAL MODIFICATION | EFFICIENT
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3. Full Text Density Functional Theory for Charge Transfer:  The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations
by Cai, Zheng-Li and Crossley, Maxwell J and Reimers, Jeffrey R and Kobayashi, Rika and Amos, Roger D
The Journal of Physical Chemistry B, ISSN 1520-6106, 08/2006, Volume 110, Issue 31, pp. 15624 - 15632
While density functional theory (DFT) has been proven to be extremely useful for the prediction of thermodynamic and spectroscopic properties of molecules, to... 
STATISTICAL AVERAGE | ADIABATIC APPROXIMATION | EXCITATION-ENERGIES | OPTICAL-SPECTRA | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | POTENTIAL-ENERGY CURVES | ELECTRONIC-ABSORPTION-SPECTRUM | FREE-BASE PORPHIN | RESPONSE THEORY | EXCITED-STATES | Chlorophyll | Usage | Analysis | Atomic properties | Density functionals | Chemical properties | Charge transfer | Porphyrins
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4. Full Text Simple Models for Difficult Electronic Excitations
by Barca, Giuseppe M. J and Gilbert, Andrew T. B and Gill, Peter M. W
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2018, Volume 14, Issue 3, pp. 1501 - 1509
We present a single-determinant approach to three challenging topics in the chemistry of excited states: double excitations, charge-transfer states, and... 
WAVE-FUNCTION | TRANSFER EXCITED-STATES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | COMPLEX UNSATURATED MOLECULES | DENSITY-FUNCTIONAL THEORY | CONICAL INTERSECTIONS | LYING SINGLET-STATES | 2ND-ORDER PERTURBATION-THEORY | KOHN-SHAM ORBITALS
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5. Full Text Light-Driven Proton, Sodium Ion, and Chloride Ion Transfer Mechanisms in Rhodopsins: SAC-CI Study
by Miyahara, T and Nakatsuji, H
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 03/2019, Volume 123, Issue 9, pp. 1766 - 1784
Bacteriorhodopsin (BR) and halorhodopsin (HR) are well-known light-driven ion-pumping rhodopsins. BR transfers a proton from the intracellular medium to the... 
CIRCULAR-DICHROISM SPECTRA | COLOR-TUNING MECHANISM | WAVE-FUNCTION | ELECTRON-TRANSFER | CRYSTAL-STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | BLUE CONE PIGMENTS | RHODOPSEUDOMONAS-VIRIDIS | PHOTOSYNTHETIC REACTION-CENTER | EXCITED-STATES
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6. Full Text Low-Lying pi Resonances of Standard and Rare DNA and RNA Bases Studied by the Projected CAP/SAC-CI Method
by Kanazawa, Y and Ehara, M and Sommerfeld, T
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 03/2016, Volume 120, Issue 9, pp. 1545 - 1553
Low-lying pi* resonance states of DNA and RNA bases have been investigated by the recently developed projected complex absorbing potential... 
HELICAL STRUCTURE | WAVE-FUNCTION | CONFIGURATION-INTERACTION | COMPLEX ABSORBING POTENTIALS | SHAPE RESONANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | GENERAL FORMALISM | CHEMISTRY, PHYSICAL | TEMPORARY ANION STATES | ELECTRON PROPAGATOR THEORY | RADIATION-DAMAGE
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7. Full Text Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study
by Bousquet, Diane and Fukuda, Ryoichi and Maitarad, Phornphimon and Jacquemin, Denis and Ciofini, Ilaria and Adamo, Carlo and Ehara, Masahiro
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2013, Volume 9, Issue 5, pp. 2368 - 2379
The structures of low-lying singlet excited states of nine π-conjugated heteroaromatic compounds have been investigated by the symmetry-adapted... 
PARA-BENZOQUINONE | CONFIGURATION-INTERACTION CALCULATIONS | WAVE-FUNCTION | ANALYTICAL ENERGY GRADIENT | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | P-BENZOQUINONE | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | ELECTRONIC STATES | AQUEOUS-SOLUTION
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8. Full Text A state-specific partially internally contracted multireference coupled cluster approach
by Datta, Dipayan and Kong, Liguo and Nooijen, Marcel
Journal of Chemical Physics, ISSN 0021-9606, 06/2011, Volume 134, Issue 21, pp. 214116 - 214116-19
A state-specific partially internally contracted multireference coupled cluster approach is presented for general complete active spaces with arbitrary number... 
SINGLE-REFERENCE FORMALISM | CONFIGURATION-INTERACTION CALCULATIONS | REDUCED DENSITY-MATRICES | N-ELECTRON SYSTEMS | QUANTUM-CHEMISTRY | IRREDUCIBLE BRILLOUIN CONDITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | POTENTIAL-ENERGY CURVES | SIZE-EXTENSIVE MODIFICATION | EXCITED-STATES
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9. Full Text New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
by Kowalski, Karol and Piecuch, Piotr
Journal of Chemical Physics, ISSN 0021-9606, 01/2004, Volume 120, Issue 4, pp. 1715 - 1738
The single-reference ab initio methods for high accuracy calculations of potential energy surfaces (PESs) of excited electronic states, termed the completely... 
LINEAR-RESPONSE | EXCITATION-ENERGIES | GROUND-STATE | POTENTIAL-ENERGY SURFACES | CCSDT MODEL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | BASIS-SETS | FULL CONFIGURATION-INTERACTION | FREE-BASE PORPHIN | OPEN-SHELL
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10. Full Text Ultrafast Nonadiabatic Cascade and Subsequent Photofragmentation of Extreme Ultraviolet Excited Caffeine Molecule
by Marciniak, Alexandre and Yamazaki, Kaoru and Maeda, Satoshi and Reduzzi, Maurizio and Despré, Victor and Hervé, Marius and Meziane, Mehdi and Niehaus, Thomas A and Loriot, Vincent and Kuleff, Alexander I and Schindler, Baptiste and Compagnon, Isabelle and Sansone, Guiseppe and Lépine, Franck
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 12/2018, Volume 9, Issue 24, pp. 6927 - 6933
Ultrafast XUV chemistry is offering new opportunities to decipher the complex dynamics taking place in highly excited molecular states and thus better... 
STATES | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | RELAXATION | NANOSCIENCE & NANOTECHNOLOGY | WAVE-FUNCTION | SAC | HYPOXANTHINE | DNA | EXPANSION | DYNAMICS | Engineering Sciences | Chemical Sciences | Physics
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11. Full Text Estimation of maximum absorption wavelength of polymethine dyes in visible and near-infrared region based on time-dependent density functional theory
by Nakano, Kousuke and Konishi, Teppei and Imamura, Yutaka
Chemical Physics, ISSN 0301-0104, 02/2019, Volume 518, pp. 15 - 24
Polymethine dyes have been utilized in various applications, including optical functional materials. The maximum absorption wavelength ( ) of polymethine dyes... 
Polymethine dye | formula omitted | Topological descriptor | Cyanine dye | TD-DFT | GENERALIZED-GRADIENT-APPROXIMATION | ORGANIC-DYES | lambda(max) | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | OPTICAL-PROPERTIES | CHEMISTRY, PHYSICAL | EXCITED-STATES | WAVE-FUNCTION | SQUARAINE DYES | ELECTRONIC-TRANSITION | CROCONATE DYES
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12. Full Text Comparing the performance of TD‐DFT and SAC‐CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study
by Savarese, Marika and Raucci, Umberto and Fukuda, Ryoichi and Adamo, Carlo and Ehara, Masahiro and Rega, Nadia and Ciofini, Ilaria
Journal of Computational Chemistry, ISSN 0192-8651, 05/2017, Volume 38, Issue 14, pp. 1084 - 1092
The performances, in the description of excited state potential energy surfaces, of several density functional approximations representative of the currently... 
functional performance | excited state proton transfer | excited state polarity | TD‐DFT | TD-DFT | GENERALIZED-GRADIENT-APPROXIMATION | AB-INITIO | SYMMETRY-ADAPTED-CLUSTER | DISSOCIATION BEHAVIOR | HARTREE-FOCK | CHEMISTRY, MULTIDISCIPLINARY | WAVE-FUNCTION | EXCITATION-ENERGIES | SELF-INTERACTION ERROR | DENSITY-FUNCTIONAL THEORY | ADJUSTABLE-PARAMETERS
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13. Full Text Multi-reference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementation
by Sokolov, Alexander Yu
The Journal of Chemical Physics, ISSN 0021-9606, 11/2018, Volume 149, Issue 20, p. 204113
We present a multi-reference generalization of the algebraic diagrammatic construction (ADC) theory [J. Schirmer, Phys. Rev. A 26, 2395 (1982)] for excited... 
CONFIGURATION-INTERACTION METHOD | MATRIX RENORMALIZATION-GROUP | EXCITATION-ENERGIES | COUPLED-CLUSTER METHOD | APPROXIMATION SCHEME | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | SIMULTANEOUS-OPTIMIZATION | OPEN-SHELL | 2ND-ORDER PERTURBATION-THEORY | POLARIZATION PROPAGATOR | Organic chemistry | Electron states | Algebra | Electron transitions | Quantum chemistry | Lithium fluoride | Physics - Chemical Physics
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14. Full Text Structures and Photoelectron Spectra of Helium Nano Clusters
by Dehdashti-Jahromi, M and Farrokhpour, H
Journal of Physical Chemistry C, ISSN 1932-7447, 07/2015, Volume 119, Issue 32, pp. 18641 - 18649
The ionization energies and photoelectron spectra of van der Waals (vdW) helium nano clusters (Hen) were studied in this work. Clusters with different numbers... 
NANODROPLETS | LIQUID-HELIUM | MATERIALS SCIENCE, MULTIDISCIPLINARY | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ELECTRONICALLY EXCITED-STATES | PHOTOIONIZATION | WAVE-FUNCTION | SPECTROSCOPY | EXPANSION | PURE | IONIZATION
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15. Full Text Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C-60 and C-70
by Bhaskaran-Nair, K and Kowalski, K and Moreno, J and Jarrell, M and Shelton, WA
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 08/2014, Volume 141, Issue 7
In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for... 
RESPONSE FUNCTIONS | MOLECULAR SYSTEMS | CONFIGURATION-INTERACTION | CONNECTED TRIPLE EXCITATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | BASIS-SETS | HETEROJUNCTION SOLAR-CELLS | OPEN-SHELL | EXCITED-STATES | PHOTOELECTRON-SPECTROSCOPY
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16. Full Text Spectral "fine" tuning in fluorescent proteins: The case of the GFP-like chromophore in the anionic protonation state
by Amat, Pietro and Nifosì, Riccardo
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2013, Volume 9, Issue 1, pp. 497 - 508
Fluorescent proteins (FPs), featuring the same chromophore but different chromophore-protein interactions, display remarkable spectral variations even when the... 
MOLECULAR-DYNAMICS | WAVE-FUNCTION | VARIANTS | STRUCTURAL BASIS | COLOR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | CRYSTAL-STRUCTURES | BASIS-SETS | 2ND-ORDER PERTURBATION-THEORY | EXCITED-STATES
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17. Full Text Elucidating Electronic Transitions from sigma Orbitals of Liquid n- and Branched Alkanes by Far-Ultraviolet Spectroscopy and Quantum Chemical Calculations
by Morisawa, Y and Tachibana, S and Ehara, M and Ozaki, Y
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 12/2012, Volume 116, Issue 48, pp. 11957 - 11964
Attenuated total reflection far-ultraviolet (ATR-FUV) spectra containing Rydberg states of n-alkanes (CmH2m+2; m varies in the range 5-9) and branched alkanes... 
CONFIGURATION-INTERACTION METHOD | WAVE-FUNCTION | EXCITATION | EXPANSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | SAC CI THEORIES | SPECTRA | EXCHANGE | RYDBERG STATES | EXCITED-STATES | Orbitals | Mathematical analysis | Branched | Electronics | Alkanes | Molecular orbitals | Spectra | Carbon
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18. Full Text Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBEO and SAC-CI
by Bousquet, D and Fukuda, R and Jacquemin, D and Ciofini, I and Adamo, C and Ehara, M
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 09/2014, Volume 10, Issue 9, pp. 3969 - 3979
In this work, we investigated the properties of the triplet excited states of heterocyclic compounds including their geometries, electronic properties, and... 
DENSITY FUNCTIONALS | BASIS SETS | WAVE-FUNCTION | EXCITATION-ENERGIES | MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | GAS-PHASE | P-BENZOQUINONE | CHEMISTRY, PHYSICAL | SPECTRA | ELECTRONIC STATES
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19. Full Text Multireference equation-of-motion coupled cluster theory
by Datta, Dipayan and Nooijen, Marcel
Journal of Chemical Physics, ISSN 0021-9606, 11/2012, Volume 137, Issue 20, p. 204107
A generalization of the equation-of-motion coupled cluster theory is proposed, which is built upon a multireference parent state. This method is suitable for a... 
CONFIGURATION-INTERACTION METHOD | REDUCED DENSITY-MATRICES | EXCITED ELECTRONIC STATES | RESPONSE FUNCTIONS | EXCITATION-ENERGIES | IRREDUCIBLE BRILLOUIN CONDITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | REFERENCE WAVE-FUNCTION | CONTRACTED SCHRODINGER-EQUATIONS | 2ND-ORDER PERTURBATION-THEORY | Electron states | Orbitals | Correlation | Amplitudes | Mathematical analysis | Parents | Clusters | Excitation spectra
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20. Full Text Synthesis and Optical Properties of Imidazole- and Benzimidazole-Based Fused pi-Conjugated Compounds: Influence of Substituent, Counteranion, and pi-Conjugated System
by Takagi, K and Kusafuka, K and Ito, Y and Yamauchi, K and Ito, K and Fukuda, R and Ehara, M
JOURNAL OF ORGANIC CHEMISTRY, ISSN 0022-3263, 07/2015, Volume 80, Issue 14, pp. 7172 - 7183
Fused pi-conjugated imidazolium chlorides having hydrogen (1-Cl), octyloxy (2-Cl), N,N-dibutylamino (3-Cl), trifluoromethyl (4-Cl), and cyano (5-Cl) groups... 
WAVE-FUNCTION | BENZOBIS(IMIDAZOLIUM) SALTS | ANISOTROPIC DIELECTRICS | BUILDING-BLOCKS | LIQUID-CRYSTALS | SYMMETRY-ADAPTED-CLUSTER | DIRECT C-5 ARYLATION | REGIOSELECTIVE SYNTHESIS | CHEMISTRY, ORGANIC | SAC CI THEORIES | EXCITED-STATES | Benzimidazoles | Research | Chemical properties | Chemical synthesis | Imidazole | Optical properties
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