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- نویسنده: James B. Foresman , AEleen Frisch
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دانلود کتاب راهنما و آموزش نرم افزار گوسین نوشته فورسمن ویرایش 3 + 750 نمونه فایل
کتاب راهنمای برنامه نویسی و کار با نرم افزار گوسین نوشته و تالیف فورسمن و فریش ویرایش 3 سوم با عنوان Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian 3nd Edition از بهترین کتاب های تخصصی و مرجع آموزش گوسین همراه با فایل های و نمونه مثال های تمرین های هر بخش با مشخصات زیر دانلود نمایید.
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مشخصات کتاب
- عنوان کتاب: Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian
- فرمت فایل: PDF و رنگی
- حجم فایل فشرده: 41.9 مگابایت
- زبان نوشتاری: انگلیسی
- ویرایش: 3 + 754 فایل و مثال های ورودی نرم افزار از مثال و تمرین هر بخش از کتاب
- نویسنده: James B. Foresman, AEleen Frisch
- تعداد صفحات: 546 صفحه
- تعداد فصل ها: 10 فصل
- نحوه دریافت : دانلود فوری و آنی فایل بعد از پرداخت
فهرست مطالب و عناوین بخش های کتاب آموزش و راهنمای نرم افزارگوسین ویرایش سوم
فهرست مطالب کتاب
- Chapter 1 Using Computations in Chemical Research
- molecules
- videos & enlarged images
- cvd images
- TEXT DISCUSSION
- basis function types
- 2,6-DMPNP
- 3,5-DMPNP
- fluoroketone compound
- p-nitrophenol
- explicit water molecules
- ONIOM regions
- EXAMPLE 1.1: MOLECULAR STRUCTURE OF FOOF
- FOOF
- Chapter 2 Getting Started with Calculations
- molecules
- videos & enlarged images
- cvd alternate images
- TEXT DISCUSSION
- closed vs. open shell orbital occupancies
- formaldehyde HOMO
- formaldehyde LUMO
- GaussView atomic charge display
- WebMO MO display
- EXAMPLE 2.1: FORMALDEHYDE ENERGY, MOLECULAR ORBITALS & ATOMIC CHARGES
- formaldehyde
- HOMO & LUMO of formaldehyde and ethylene
- EXAMPLE 2.2: COMPARING FORMALDEHYDE AND ACETONE
- acetone
- formaldehyde
- dipole moment vectors: formaldehyde and acetone
- EXAMPLE 2.3: 1,2-DICHLORO-1,2-DIFLUOROETHANE CONFORMER ENERGIES
- 1,2-dichloro-1,2-difluoroethane
- dipole moment vector: RR form of 1,2-dichloro-1,2-difluoroethane
- stereoisomers of 1,2-dichloro-1,2-difluoroethane
- EXAMPLE 2.4: COMPARING CANONICAL & BIORTHOGONALIZED ORBITALS
- iron oxide cation
- singly-occupied MOs in 3 substituted ethene radicals
- EXAMPLE 2.5: SPIN POLARIZATION IN HETEROSUBSTITUTED ETHENE RADICALS
- ethene
- singly-occupied MOs in 5 substituted ethene radicals
- EXAMPLE 2.6: FORMALDEHYDE OPTIMIZATION & FREQUENCY CALCULATION
- formaldehyde
- EXAMPLE 2.7: CLEANING VS. OPTIMIZING ANILINE
- α-tocopherol
- aniline
- GV’s Dihedral Angle SmartSlide
- EXAMPLE 2.8: ACETALDEHYDE/OXIRANE ISOMERIZATION ENERGY
- acetaldehyde
- ethylene oxide
- EXAMPLE 2.9: QM:QM CALCULATIONS ON TWO VITAMIN E STRUCTURES
- α-tocopherol
- DHBF
- EXERCISE 2.1: COMPARING ETHYLENE AND FORMALDEHYDE
- ethylene
- formaldehyde
- EXERCISE 2.2: OPTIMIZING CHROMIUM HEXACARBONYL
- chromium hexacarbonyl
- EXERCISE 2.3: ATOMIC CHARGE ANALYSIS FOR DIZINCOCENE
- dizincocene
- EXERCISE 2.4: COMPARING ETHYLENE AND FLUOROETHYLENE
- fluoroethylene
- EXERCISE 2.5: TWO MORE HETEROSUBSTITUTED ETHENE RADICALS
- allyl radical
- vinoxy radical
- EXERCISE 2.6: THE GROUND STATE OF O2
- oxygen molecule
- EXERCISE 2.7: ONIOM CALCULATIONS ON VITAMIN E-RELATED MOLECULES
- DHBF
- ADVANCED EXAMPLE 2.10: OXYGEN STABILITY CALCULATIONS
- oxygen molecule
- ADVANCED EXERCISE 2.8: OZONE WAVEFUNCTION STABILITYON STABILITY
- ozone
- ADVANCED EXERCISE 2.9: BOND ENTHALPIES OF SECOND AND THIRD ROW HYDRIDES
- electrostatic potential-mapped isodensities for hydride compounds
- ADVANCED EXERCISE 2.10: BUTANE ENTHALPY OF ISOMERIZATION
- butane
- ADVANCED EXERCISE 2.11: MALONALDEHYDE OPTIMIZATION
- malonaldehyde
- ADVANCED EXERCISE 2.12: THE PO BOND LENGTH: THE BASIS SET LIMIT
- phosophorus monoxide
- ADVANCED EXERCISE 2.14: CPU USAGE BY PROBLEM SIZE
- alanine
- Chapter 3 Geometry Optimizations
- molecules
- videos & enlarged images
- cvd alternate images
- TEXT DISCUSSION
- ferrocene
- EXAMPLE 3.1: OPTIMIZING DECAMETHYLZINCOCENENE
- decamethyldizincocene
- decamethylzincocene
- zincocene
- Optimization of η1η5 decamethylzincocene
- Optimization of η5η5 decamethylzincocene (D5d)
- molecules in the vinyl series
- EXAMPLE 3.2: OPTIMIZING COBALT(III) ACETYLACETONATE
- cobalt (III) acetylacetonate
- EXAMPLE 3.3: LOCATING A TRANSITION STRUCTURE WITH QST2
- hydrogen molecule
- silane
- silylene
- EXAMPLE 3.4: TRANSITION STRUCTURE FOR VINYL AZIDE DECOMPOSITION
- 3-fluoropropene
- acetonitrile
- fluoropropene
- vinyl azide
- EXAMPLE 3.5: EXPLORING THE C3H5F POTENTIAL ENERGY SURFACE
- fluoropropene
- isomers of 1-fluoropropene
- normal mode corresponding to imaginary frequency: cis-trans interconversion
- TS between cis and trans isomers of 1-fluoropropene
- 1-fluoropropene cis-trans TS imaginary frequency
- trans 1-fluoropropene (CCCH=180) imaginary frequency
- EXAMPLE 3.6: AZIDE DECOMPOSITION: CONCERTED vs. STEPWISE MECHANISMS
- dimethylimine
- isopropylazide
- nitrogen molecule
- vinyl azide decomposition QST3 TS optimization
- EXERCISE 3.1: COMPARING STRUCTURES IN THE VINYL SERIES
- ethylene
- fluoroethylene
- propene
- vinyl alcohol
- vinyl amine
- vinyl chloride
- characterizing planar vinyl amine
- EXERCISE 3.2: COMPARING C60O ISOMERS
- buckminsterfullerene oxide
- EXERCISE 3.3: LOCATING A TRANSITION STRUCTURE ON THE GeH4 PES
- GeH2
- germane
- germanium dioxide
- hydrogen molecule
- EXERCISE 3.4: MODELING HYDROGEN SHIFTS IN C3H5F
- fluoropropene
- completed QST3 input setup
- fluoropropene compounds involved in 1,3 hydrogen shift
- GaussView connection editor
- normal mode corresponding to imaginary frequency: 1,3 hydrogen shift reaction
- ADVANCED EXAMPLE 3.7: APPROACHES TO THE ACETALDEHYDE-VINYL ALCOHOL TS
- acetic acid imaginary frequency
- ADVANCED EXERCISE 3.5: PROTONATION AND PROTON TRANSFERS IN ALLENES
- 1,1,3,3-tetramethyl-2-propenyl cation
- 1,1,3,3-tetramethylallene
- 1,1,3,3-tetramethylallyl cation
- final energetic results: allenes study
- ADVANCED EXERCISE 3.6: PERIODIC TRENDS IN TRANSITION METAL COMPLEXES
- chromium hexacarbonyl
- molybdenum hexacarbonyl
- tungsten hexacarbonyl
- ADVANCED EXERCISE 3.7: HCO(CO)4 ISOMERS
- hydridocobalt tetracarbonyl
- ADVANCED EXERCISE 3.8: OPTIMIZING THE BOND LENGTH OF HF
- hydrogen fluoride
- ADVANCED EXERCISE 3.9: SEARCHING FOR A SYMMETRIC MINIMUM
- decamethylzincocene
- Chapter 4 Predicting Chemical Properties
- molecules
- videos & enlarged images
- cvd images
- TEXT DISCUSSION
- contents of various Gaussian-n test sets
- EXAMPLE 4.1: IR SPECTRUM OF FORMALDEHYDE; RAMAN SPECTRUM OF BENZENE
- formaldehyde
- Vibrational modes for formaldehyde
- EXAMPLE 4.2: DETECTING C60 IN INTERSTELLAR SPACE
- buckminsterfullerene
- EXAMPLE 4.3: RAMAN CRIME SOLVING: IDENTIFYING SUBSTANCES ON CURRENCY
- benzocaine
- cocaine
- ring structure of cocaine
- EXAMPLE 4.4: SUBSTITUTING DEUTERIUM IN FORMALDEHYDE
- formaldehyde
- EXAMPLE 4.5: THERMOCHEMISTRY CALCULATIONS ON SMALL MOLECULES
- ammonia
- benzene
- carbon nitride
- chlorine molecule
- cyanide
- EXAMPLE 4.6: USING AND EVALUATING HIGH ACCURACY MODEL CHEMISTRIES
- ammonia
- benzene
- carbon nitride
- chlorine molecule
- cyanide
- methane
- tetramethylsilane (TMS)
- EXAMPLE 4.7: 13C NMR EXTREMES: METHANE, BENZENE, METHYL CATION
- benzene
- methane
- methyl cation
- EXAMPLE 4.8: TRIMETHYLPENTANEDIOL 13C SPECTRUM
- 2,2,4-trimethyl-1,3-pentanediol
- EXERCISE 4.1: FREQUENCIES OF STRAINED HYDROCARBONS
- bicyclohexene
- bicyclopentane
- cyclobutene
- pentaprismane
- prismane
- propellane
- EXERCISE 4.2: CARBONYL STRETCH BY SUBSTITUENT
- acetaldehyde
- acetone
- acetyl chloride
- acrolein
- formaldehyde
- formamide
- methyl acetate
- Carbonyl stretch by substituent
- EXERCISE 4.3: ISOTOPE SUBSTITUTION EFFECTS ON BENZENE’S RAMAN SPECTRUM
- benzene
- Benzene normal modes: normal vs. deuterated
- EXERCISE 4.4: NMR PROPERTIES OF ALKANES, ALKENES AND ALKYNES
- 2-butene
- 2-butyne
- butane
- EXERCISE 4.5: 13C SHIFTS IN NITROANILINES: A SURPRISE DEVIATION FROM ADDITIVITY
- 2-nitroaniline
- alanine
- EXERCISE 4.6: THE 13C NMR SPECTRUM OF PROPELLANE
- propellane
- EXERCISE 4.7: AZULENE/NAPHTHALENE HEAT OF ISOMERIZATION WITH CBS-QB3
- azulene
- naphthalene
- EXERCISE 4.8: COST AND ACCURACY OF CBS-QB3 vs. G3/G4: BENZENE HEAT OF COMBUSTION
- benzene
- EXERCISE 4.9: C60O ISOMERS REVISITED
- buckminsterfullerene oxide
- EXERCISE 4.10: PROTON NMR OF CHLOROCYCLOHEXANE CONFORMATIONS
- chlorocyclohexane
- ADVANCED EXAMPLE 4.9: RAMAN SPECTRA OF SMALL WATER CLUSTERS 1
- water clusters
- ADVANCED EXERCISE 4.11: RAMAN SPECTRA OF SMALL WATER CLUSTERS 2
- water clusters
- raman intensities for water clusters
- OH stretching mode in small water cluster
- ADVANCED EXERCISE 4.12: FORMALDEHYDE ANHARMONIC FREQUENCY ANALYSIS
- formaldehyde
- ADVANCED EXERCISE 4.13: ANHARMONIC ANALYSIS OF CARBONYL STRETCH
- acetaldehyde
- acetone
- acetyl chloride
- acrolein
- formamide
- methyl acetate
- ADVANCED EXERCISE 4.14: PREDICTING NONLINEAR OPTICAL PROPERTIES
- acetonitrile
- methyl chloride
- methyl fluoride
- ADVANCED EXERCISE 4.15: PREDICTING GAMMA FOR POLYACETYLENES
- polyacetylene
- gamma predictions in polyacetylenes
- ADVANCED EXAMPLE 4.10: THE WAVEFUNCTION FOR THE CN CATION
- carbon nitride
- cyanide
- Chapter 5 Modeling Chemistry in Solution
- molecules
- videos & enlarged images
- cvd images
- TEXT DISCUSSION
- comparing cavity shapes
- explicit water molecules near a protein
- molecular cavity for solvation calculation
- EXAMPLE 5.1: METHYL LACTATE CONFORMERS IN METHANOL
- methyl lactate
- EXAMPLE 5.2: FORMALDEHYDE IR SPECTRUM IN ACETONITRILE
- formaldehyde
- EXAMPLE 5.3: VITAMIN E OXIDATION MODEL IN SOLUTION
- α-tocopherol
- DHBF
- EXAMPLE 5.4: FREE ENERGY OF SOLVATION FOR ACETIC ACID IN CHLOROFORM
- acetic acid
- EXERCISE 5.1: FORMALDEHYDE FREQUENCIES IN CYCLOHEXANE
- formaldehyde
- EXERCISE 5.2: FURFURALDEHYDE CONFORMERS IN VARIOUS SOLVENTS
- furfuraldehyde
- EXERCISE 5.3: METHYL LACTATE IN WATER
- methyl lactate
- EXERCISE 5.4: A MENSHUTKIN REACTION
- ammonia
- methyl chloride
- methyl fluoride
- adjusting the dihedral angle
- modifying a dihedral angle
- EXERCISE 5.5: COMPARING FREE ENERGIES OF SOLVATION
- acetic acid
- benzamide
- benzene
- ethane hexafluoride
- propene
- urea
- ADVANCED EXAMPLE 5.5: METHYL ACETATE HYDROLYSIS WITH EXPLICIT WATERS
- methyl acetate
- ADVANCED EXAMPLE 5.6: THE COMPONENTS OF FREE ENERGIES IN SOLUTION
- methyl acetate
- Chapter 6 Studying Reaction Mechanisms
- molecules
- videos & enlarged images
- cvd images
- EXAMPLE 6.1: DIELS-ALDER REGIOSELECTIVITY
- 1-methoxy-1,3-butadiene
- acrylonitrile
- MOs involved in a diehls-alder reaction
- EXAMPLE 6.2: REACTIVITY OF Al5O4
- Al5O4 anion
- MOs of Al5O4–
- EXAMPLE 6.3: INDANE AND TETRALIN
- indane
- tetralin
- GaussView atom list editor
- EXAMPLE 6.4: ROTATIONAL ISOMERIZATION IN ALLYL CATION
- allyl cation
- allyl cation rotational isomerization TS
- EXAMPLE 6.5: SCAN CALCULATIONS: ROTATIONAL ISOMERIZATIONN
- n-methyl-(2-nitrovinyl) amine
- PES scan of n-methyl-(2-nitrovinyl)amine
- EXAMPLE 6.6: BOND DISSOCIATION IN METHANE
- methane
- HOMO for stretched methane: restricted vs. unrestricted
- EXAMPLE 6.7: STUDYING THE H2CO POTENTIAL ENERGY SURFACE
- carbon monoxide
- formaldehyde
- hydrogen molecule
- hydroxycarbene
- EXAMPLE 6.8: CO2 ENTHALPY OF FORMATION
- carbon dioxide
- methane
- EXAMPLE 6.9: TESTING HESS’S LAW
- ethane
- EXERCISE 6.1: ELECTRON DENSITIES OF SUBSTITUTED BENZENES
- chlorobenzene
- nitrobenzene
- EXERCISE 6.2: ROTATIONAL BARRIERS
- acetophenone
- frozen dihedral angles
- EXERCISE 6.3: THE H2CO POTENTIAL ENERGY SURFACE
- formaldehyde
- hydroxycarbene
- EXERCISE 6.4: THE SILICON CATION + SILANE POTENTIAL ENERGY SURFACE
- silane
- the silicon cation + silane PES
- Si+ + Silane hydrogen elimination reaction
- EXERCISE 6.5: ISODESMIC REACTIONS
- acetone
- acetyl chloride
- acetyl fluoride
- EXERCISE 6.6: HEAT OF FORMATION FOR TETRAFLUOROSILANEN
- tetrafluorosilane
- ADVANCED EXERCISE 6.7: ETHYL ACETATE HYDROLYSIS REVISITED
- methyl acetate
- QST3 optimization input: BAC2 mechanism
- QST3 optimization input: BAL2 mechanism
- ADVANCED EXAMPLE 6.10: THE O3 POTENTIAL ENERGY SURFACE
- ozone
- ADVANCED EXERCISE 6.8: STUDYING KETO-ENOL TAUTOMERISM
- 2-hydroxypyridine
- 2-pyridone
- Keto-enol tautomerization of 2-pyridone and 2-hydroxypyridine
- ADVANCED EXAMPLE 6.11: A SIMPLE SN2 REACTION
- methyl chloride
- methyl fluoride
- An SN2 reaction
- IRC from an SN2 reaction
- ADVANCED EXERCISE 6.9: LEAVING GROUP EFFECTS IN ETHYL HALIDE SN2 REACTIONS
- acetate anion
- ethyl acetate
- ethyl bromide
- ethyl chloride
- Chapter 7 Predicting Spectra
- molecules
- videos & enlarged images
- cvd images
- TEXT DISCUSSION
- three boltzmann distributions
- EXAMPLE 7.1: NMR SHIELDING SUBSTITUENT EFFECTS IN SUBSTITUTED ACETYLENES
- acetylene
- fluoroacetylene
- EXAMPLE 7.2: SPIN-SPIN COUPLING CONSTANTS
- cyclopropane
- ethylene oxide
- EXAMPLE 7.3: ABSOLUTE CONFIGURATION OF CAMPHOR
- camphor
- chiral centers in camphor
- EXAMPLE 7.4: VCD SPECTRUM OF DESFLURANE
- desflurane
- conformations of desflurane
- desflurane
- desflurance scan setup
- desflurance scan results
- EXAMPLE 7.5: OBSERVING α-PINENE EPOXIDATION WITH ROA
- 2,3-pinanediol
- α-pinene
- α-pinene oxide
- EXAMPLE 7.6: EPICHLORHYDRIN ROA SPECTRUM: GAS PHASE VS. CYCLOHEXANE
- epichlorohydrin
- EXAMPLE 7.7: MODELING ROA SPECTRA IN WATER
- methyl-α-D-glucose
- EXAMPLE 7.8: OPTICAL ROTATIONS: SUBSTITUTED OXIRANES
- fluorooxirane
- methyloxirane
- EXERCISE 7.1: NMR SHIELDING TENSORS: SUBSTITUENT EFFECTS
- chloroacetylene
- cyanoacetylene
- ethenyl-acetylene
- methylacetylene
- nitroacetylene
- silylacetylene
- trimethylsilane-acetylene
- EXAMPLE 7.2: SPIN-SPIN COUPLING CONSTANTS
- cyclopropane
- ethylene oxide
- EXAMPLE 7.3: ABSOLUTE CONFIGURATION OF CAMPHOR
- camphor
- EXAMPLE 7.4: VCD SPECTRUM OF DESFLURANE
- desflurane
- EXAMPLE 7.5: OBSERVING α-PINENE EPOXIDATION WITH ROA
- 2,3-pinanediol
- α-pinene
- α-pinene oxide
- EXAMPLE 7.6: EPICHLORHYDRIN ROA SPECTRUM: GAS PHASE VS. CYCLOHEXANE
- epichlorohydrin
- EXAMPLE 7.7: MODELING ROA SPECTRA IN WATER
- methyl-α-D-glucose
- EXAMPLE 7.8: OPTICAL ROTATIONS: SUBSTITUTED OXIRANES
- fluorooxirane
- methyloxirane
- EXERCISE 7.1: NMR SHIELDING TENSORS: SUBSTITUENT EFFECTS
- chloroacetylene
- cyanoacetylene
- ethenyl-acetylene
- methylacetylene
- nitroacetylene
- silylacetylene
- trimethylsilane-acetylene
- EXERCISE 7.2: SPIN-SPIN COUPLING CONSTANTS: THREE MEMBERED RING SYSTEMS
- aziridine
- propellane
- silirane
- thiirane
- EXERCISE 7.3: SPIN-SPIN COUPLING CONSTANTS: HIGHLY STRAINED SYSTEMS
- bicyclobutane
- highly strained systems
- EXERCISE 7.4: ABSOLUTE CONFIGURATION OF FENCHONE
- fenchone
- EXERCISE 7.5: DISTINGUISHING PRODUCTS WITH VCD
- 3-oxabicyclo[4.3.1]decane-2,8-dione
- EXERCISE 7.6: (R)-3-METHYLCYCLOHEXANONE VCD SPECTRUM
- 3-methylcyclohexanone
- EXERCISE 7.7: α-PINENE OXIDE CONFORMATIONS
- α-pinene oxide
- EXERCISE 7.8: CONFORMATION ELUCIDATION OF A CHIRAL DRUG
- aeroplysinin-1
- aeroplysinin-1 1S,6R ROA spectrum
- aeroplysinin-1 1R,6R ROA spectrum
- aeroplysinin-1 scan 1 setup
- aeroplysinin-1 scan 2 setup
- comparing distribution cutoffs
- EXERCISE 7.9: EPICHLORHYDRIN ROA SPECTRUM IN ACETONITRILE
- epichlorohydrin
- EXERCISE 7.10: LACTAMIDE ROA SPECTRUM IN WATER
- lactamide
- EXERCISE 7.11: INDUCED CHIRALITY: CAMPHOR VCD SPECTRUM IN CHLOROFORM
- camphor
- chloroform
- EXERCISE 7.12: OPTICAL ROTATIONS: SUBSTITUTED OXIRANES
- 2-chlorooxirane
- 2-ethynyloxirane
- chloroform
- oxirane-2-carbonitrile
- optical rotation results: substituted oxiranes
- EXERCISE 7.13: SOLVENT EFFECTS ON ORD: S-EPICHLOROHYDRON
- epichlorohydrin
- ADVANCED EXAMPLE 7.9: 1,1-DIFLUOROPROP-2-YNYL RADICAL
- 1,1-difluoroprop-2-ynyl radical
- 1,1-difluoroprop-2-ynyl radical
- ADVANCED EXERCISE 7.14: PROP-2-YNYL RADICAL HYPERFINE COUPLING
- prop-2-ynyl radical
- ADVANCED EXERCISE 7.15: CF+ IN INTERSTELLAR SPACE
- carbon monofluoride cation
- ADVANCED EXERCISE 7.16: HYPERFINE COUPLING CONSTANTS: ARSENIC COMPOUNDS
- arsenic dihydride
- arsenic dioxide
- arsinite
- Chapter 8 Modeling Excited States
- molecules
- videos & enlarged images
- cvd images
- TEXT DISCUSSION
- active space for π→π* transition
- active space for bond breaking
- MOs in benzene
- normalized radial probability distributions for hydrogen atom
- vibration states and excited state transitions
- EXAMPLE 8.1: BENZENE EXCITATION ENERGIES
- benzene
- EXAMPLE 8.2: DYES FOR SOLAR CELLS
- DSSC device dye
- HOMO & LUMO for model DSSC dye
- EXAMPLE 8.3: EXCITED STATES OF V(H2O)6
- hexaaquavanadium
- electron density differences in hexaaquavanadium (II) dication
- NTOs in hexaaquavanadium (II) dication
- EXAMPLE 8.4: TITANIUM OXIDE EXCITED STATES
- titanium oxide
- EXAMPLE 8.5: PLUMERICIN ECD
- plumericin
- plumericin ECD
- EXAMPLE 8.6: DMABN EXCITED STATE GEOMETRY
- DMABN
- DMABN MOs: gas phase
- EXERCISE 8.1: MODELING DYES FOR SOLAR CELLS
- DSSC device dye
- electron density difference: plotted and mapped isosurfaces
- MOs for first excited state
- EXERCISE 8.2: EXCITED STATES OF VANADIUM-WATER COMPLEXES
- hexaaquavanadium
- EXERCISE 8.3: HIGH ACCURACY EXCITED STATES: TITANIUM OXIDE
- titanium oxide
- titanium oxide excited states
- EXERCISE 8.4: ECD RESULTS ANALYZED IN CONJUNCTION WITH VCD AND OR
- plumericin
- EXERCISE 8.5: DMABM EXCITED STATE GEOMETRY IN SOLUTION
- DMABN (dimethylamino-benzonitrile)
- DMABN MOs: solution
- EXERCISE 8.6: MODELING FLUORESCENCE OF NANOFIBERS
- quaterphenyl
- quaterphenyl-4-amine
- quaterphenyl-4,4-diamine
- ADVANCED EXAMPLE 8.7: FRANCK-CONDON ANALYSIS: A UV ABSORPTION SPECTRUM
- diphenylbutadiene (DPB)
- ADVANCED EXERCISE 8.7: FRANCK-CONDON ANALYSIS: ACROLEIN
- acrolein
- acrolein MOs
- MOs of DBP
- ADVANCED EXERCISE 8.8: ABSORPTION SPECTRUM OF ANOTHER DIPHENYL COMPOUND
- diphenyloctatraene (DPO)
- ADVANCED EXAMPLE 8.8: STUDYING FLUORESCENCE IN COUMARIN 153
- coumarin 153
- ADVANCED EXERCISE 8.9: ACETALDEHYDE ABSORPTION AND EMISSION
- acetaldehyde
- ADVANCED EXERCISE 8.10: COUMARIN 153 EMISSION IN DMSO
- coumarin 153
- ADVANCED EXERCISE 8.11: ACTIVE SPACE FOR BENZENE
- benzene
- active space for benzene
- ADVANCED EXAMPLE 8.8: BENZENE CASSCF SINGLE POINT ENERGY CALCULATION
- benzene
- coumarin 153 MOs
- ADVANCED EXERCISE 8.12: CASSCF STUDY OF BENZENE→BENZVALENE
- benzene
- benzvalene
- RASSCF active space
- preliminary scan for conical intersection search
- structure adjustment for benzvalene optimization
- TS joining the conical intersection and benzvalene
- ADVANCED EXERCISE 8.13: RASSCF STUDY OF CYCLOPENTADIENE EXCITED STATES
- cyclopentadiene
- Chapter 9 Advanced Modeling Techniques
- molecules
- videos & enlarged images
- cvd images
- TEXT DISCUSSION
- PDB search query refinement
- PDB entry description
- GaussView PDB file warning
- MolProbity output
- TUTORIAL: PREPARING A GAUSSIAN INPUT FILE FOR GFP
- green fluoroscent protein (GFP)
- comparing water placement: PDB file vs. dowser
- terminating the HIS residue
- EXAMPLE 9.1: THE GEOMETRY OF METAL HEXAFLUORIDE COMPOUNDS
- iridium hexafluoride
- platinum hexafluoride
- tungsten hexafluoride
- EXAMPLE 9.2: 17O NMR CHEMICAL SHIFTS IN TRANSITION METAL OXO COMPLEXES
- chromium tetraoxide dianion
- molybdenum tetraoxide dianion
- tungsten tetraoxide dianion
- EXAMPLE 9.3: MODELING METHANE DIMER
- methane dimer
- methane dimer PES
- EXAMPLE 9.4: MODELING PHENOL DIMER
- phenol dimer
- EXAMPLE 9.5: NITROGEN MOLECULE AND NITROGEN DIANION
- nitrogen dianion
- nitrogen molecule
- EXAMPLE 9.6: A REACTION INVOLVING RADICAL SPECIES
- ethylene
- methyl radical
- propyl radical
- EXAMPLE 9.7: MODELING ANTIFERROMAGNETISM IN FERREDOXINS
- FeS(SCH3)2 anion dimer (ferredoxin model)
- EXAMPLE 9.8: SCANNING THE POTENTIAL ENERGY SURFACE OF 2,6-PYRIDYNE
- didehydropyridine
- EXERCISE 9.1: M-F BOND LENGTHS IN METAL HEXAFLUORIDE COMPOUNDS
- iridium hexafluoride
- platinum hexafluoride
- tungsten hexafluoride
- EXERCISE 9.2: 17O NMR CHEMICAL SHIFTS IN TRANSITION METAL OXO COMPLEXES
- iron tetraoxide
- osmium tetraoxide
- permanganate
- rhenate
- ruthenium tetraoxide
- technetate
- EXERCISE 9.3: COUNTERPOISE CORRECTIONS: METHANE DIMER
- methane dimer
- methane dimer PES: considering counterpoise corrections
- EXERCISE 9.4: STUDYING PHENOL DIMER WITH 6–311+G(2d,p)
- phenol dimer
- EXERCISE 9.5: OXYGEN MOLECULE AND OXYGEN DICATION
- oxygen molecule
- EXERCISE 9.6: METHYL RADICAL ADDITION TO CYANOETHENE
- cyanobutane radical
- cyanoethene
- methyl radical
- EXERCISE 9.8: MODELING THE BIRADICAL 2,6-PYRIDYNE
- didehydropyridine
- 2,6-pyridyne active space
- 2,6-pyridyne PES scans
- CAS orbitals for 2,6-pyridyne
- Chapter 10 The Theoretical Background
- molecules
- cvd images
- additional discussions
- The Schrödinger Equation
- The Born-Oppenheimer Approximation
- EXERCISE 10.1: CALCULATION OF THE HARTREE-FOCK ENERGY
- water
- Full vs. Limited Configuration Interaction
- EXERCISE 10.2: SIZE CONSISTENCY: HELIUM ATOM CLUSTER
- septahelium
- Møller-Plesset Perturbation Theory
- EXERCISE 10.3: CORRELATION ENERGIES OF A WATER MOLECULE
- water
- EXERCISE 10.4: PROTON AFFINITY OF METHYL ANION
- methane
- methyl anion
- EXERCISE 10.5: HCN GEOMETRY AND FREQUENCIES
- hydrogen cyanide
- The Forms of DFT Functionals
- EXERCISE 10.6: ARGON DIMER BINDING ENERGY
- argon dimer
- argon dimer binding energy
- EXERCISE 10.7: COMPARING INTEGRATION GRIDS
- aluminum phosphide
- silicon hydride
- Si5H12 and Al4P4
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