|
Session†
Presentation |
|
P1 |
Benchmark Computations on New Models for π-Type
Interactions between Adenine and Aromatic Aminio Acid Side
Chains
Julie A.
Anderson and Gregory S. Tshumper |
|
P1 |
Theoretical Investigation of Excitation Energies of
Methoxy and Amine Derivatized Polyphenylene-vinylene for
Organic Photovoltaics Applications
Anu
Bamgbelu and Suely M. Black |
|
S3 |
Molecular Level Simulations of Solvent Reorganization
Energies in Electron Transfer Reactions and Charge Transfer
Spectra
M.V.
Basilevsky |
|
P1 |
The Performance of the New 6-31G## Basis Set: Nuclear Spin–Spin Coupling Constants in the
First-Row Hydrides
V.I.
Bolshakov, V.V. Rossikhin, E.O. Voronkov, S.I. Okovytyy, and
J. Leszczynski |
|
P1 |
The Correction of Basis Sets Inadequacy in DFT
Calculations of NMR Shielding: Transition Metal-Containing
Complexes
V.I.
Bolshakov, V.V. Rossikhin, E.O. Voronkov, S.I. Okovytyy, and
J. Leszczynski |
|
P1 |
Effect of Central Metal ions on First Hyperpolarizability
of Unsymmetrical Metal Porphyrins
P.
Bonifassi, Paresh .C. Ray and J. Leszczynski |
|
S2 |
The Electron Density as an Interpretive Tool in Chemistry
Russell J.
Boyd |
|
S6 |
Charge and Energy Transport in Organic Semiconductors
Jean-Luc
Brédas |
|
P1 |
Conformations of SEQ CHAPTER \h \r 1Cyclodecyl
4-Nitrophenylacetate
Judge
Brown, Diwakar M. Pawar, Frank Fronczek and Eric A. Noe |
|
P1 |
The Influence of the Solvent Environment on the Reactivity
of Organometallic Complexes
Jaroslav
V. Burda and Jerzy Leszczynski |
|
P1 |
Conventional Strain Energy in Isomers of
Dimethylcyclobutadiene
Qianyi
Cheng and David H. Magers |
|
P1 |
Analysis of Charge Distribution in Excited States of
Substituted Benzenes
Sheritta
M. Cooks and Tracy Hamilton |
|
P1 |
Interaction of DNA Bases with Amino Acids by ab Initio
Calculations
P.C.
Thompson, W. Kolodziejczyk, G.A. Hill, J. Leszczynski, B.
Crews, M.S. de Vries |
|
P1 |
Interaction-induced Electric Properties in Hydrogen-Bonded
Systems
V.
Crockett, B. Skwara, A. Kaczmarek, J. Leszczynski, G. Hill,
Jr. |
|
P1 |
Density Functional Theory Methods for Dispersion
Interactions in Proteins
Jessica
Cross, Meghan Hofto, Andrew-Godfrey-Kittle, Karina van
Sickle, Lori
Culberson, and Mauricio Cafiero |
|
P1 |
Is the Acidity of the N1 Proton in Spiroquinazolinones
Important for PDE7 Inhibitory Activity?
Pankaj R.
Daga, Robert J. Doerksen |
|
P1 |
Size
Dependent Optical Properties of DNA Coated Gold
Nanoparticles
Gopala K.
Darbha, Angela Fortner, Jelani Griffin and Paresh Chandra
Ray |
|
P1 |
Chemisorption of Spillover Hydrogen Atoms on the External
Surface of Small Diameter Armchair Single-Walled Carbon
Nanotubes
T. C.
Dinadayalane, Anna Kaczmarek, Jerzy Łukaszewicz, and Jerzy
Leszczynski |
|
P1 |
Absolute Configuration of 4-Arylflavan-3-ols: Theoretical
Calculation of Electronic Circular Dichroic Characteristics
Yuanqing
Ding, Xing-Cong Li and Daneel Ferreira |
|
P1 |
Electron Propagator Studies of Vertical Electron
Detachment Energies and Isomerism in Purinic
Deoxyribonucleotides
O.
Dolgounitcheva , V.V. Zakjevskii, V.G. Zakrzewski, and J. V.
Ortiz |
|
P1 |
Theoretical Studies (Quantum Mechanical) of Furan-,
Pyrrole-, and Thiophene-Based Organic Semiconductors
Courtney E
Dula, Gilda K. Sibedwo, Dawn E. Scott and Edmund Moses N.
Ndip |
|
S6 |
The Strong Enhanced Scattering and Photothermal Properties
of Gold Nanoparticles of Different Shapes and Their
Applications in Nanophotonics, Nanomotors and Nanomedicine
Mostafa A.
El-Sayed |
|
P1 |
Obtaining Reliable Structures for the Accurate Calculation
of Energetics in Delocalized π···π Complexes: Cyanogen Dimer
and Diacetylene Dimer
Adel M.
ElSohly, Brian W. Hopkins, and Gregory S. Tschumper |
|
P1 |
Prediction of Excited States for Carbon, Nitrogen and
Oxygen Systems Using Quantum Monte Carlo Theory
Floyd
Fayton Jr, Ainsley Gibson, William A. Hercules, and John
A.W. Harkless |
|
P1 |
Designing Bioactive Molecules Using Virtual Screening
James I.
Fells, Sr., Ryoko Tsukahara, Abby L. Parrill, and Gabor
Tigyi |
|
P1 |
Conformational Analysis of 3 Separate Qualitative
Biologically Active Enantiomers of α-Hydroxy Phosphonates
Jason
Ford-Green, Devashis Majumdar, Jerzy Lesczcynski |
|
P1 |
Relative Reactivity in a Series of Fumarates
Ryan
Fortenberry, David H. Magers, Wujian Miao, and Charles E.
Hoyle |
|
P1 |
Theoretical Study of the Cycloaddition of
Aminoisocyanocarbenes to Alkenes
Fillmore
Freeman and Dung Judy Ann Pham |
|
P1 |
Relative Energies of Conformers and Conformational
Interconversion Mechanisms of Tetraoxacyclohexanes
Fillmore
Freeman, Chansa Cha, Elika Derek, Chinh Do, Jung Hwan Hwang,
Lisa Phung, Quyen Tu Phung, Travis Picorelli, and Tina Wang |
|
P1 |
The Guanine-Zn-Cytosine Base-Pair in M-DNA
Miguel
Fuentes-Cabrera, Bobby G. Sumpter, Judit E. Šponer, Jiří
Šponer, Leon Petit, and Jack C. Wells |
|
P1 |
An ab Initio Quantum Mechanical Study of
Hydrogen-Bonded Complexes
Al’ona
Furmanchuk, Olexandr Isayev, Leonid Gorb, and Jerzy
Leszczynski |
|
P1 |
Hydration of Urea and Trimethylamine-N-oxide
SEQ CHAPTER \h \r 1
Earl
Chauncey Garrett, G. Reid Bishop, and David H. Magers |
|
P1 |
Computational Study of Electronic Structure Properties:
Ionization Potentials and Electron Affinities of the First
Row Transition Metals Using Various ab Initio, DFT
and QMC Methods
Ainsley A.
Gibson, Floyd A. Fayton, William A. Hercules and John A. W.
Harkless |
|
P1 |
Alterations of DNA Bases Tautomeric State and Their Role
in UV Mutagenesis
H. A.
Grebneva |
|
P1 |
LEE Induced DNA Damage: Cytosine in Double Helix
Jiande Gu,
Jing Wang, Janusz Rak, and Jerzy Leszczynski |
|
P1 |
Hydrogen Tunneling and Protein Motion in Enzyme Reactions
Sharon
Hammes-Schiffer |
|
P1 |
Purine Moiety as an Excess Electron Trap in the
Watson-Crick AT Pair Solvated with Formic Acid. A
Computational and Photoelectron Spectroscopy Study
Maciej
Haranczyk, Kamil Mazurkiewicz, Maciej Gutowski, Janusz Rak,
Dunja Radisic, Soren Eustis, Di Wang, and Kit H. Bowen |
|
S5 |
Changing Relationship between Computation and Experiment:
Metal Halide Molecular Structures
Magdolna
Hargittai |
|
P1 |
Effect of Ring Annelation on Li+-Benzene
Interaction: A Theoretical Study
Ayorinde
Hassan, T. C. Dinadayalane and Jerzy Leszczynski |
|
P1 |
Study of the Optimised STO-nG Expansion and its
Derivatives
Philip E
Hoggan |
|
P1 |
Quantum Chemical Study of the Effects of π–π Stacking of
the Fullerene C20 with DNA Bases
Tiffani M.
Holmes, Dinadayalane Tandabany, Glake A. Hill, Jerzy
Leszczynski |
|
P1 |
Electronic Structure and Bonding of {Fe(PhNO2)}6
Complexes: A Density Functional Theory Study
Olexandr
Isayev, Leonid Gorb, Igor Zilberberg, Jerzy Leszczynski |
|
P1 |
The Calculation of Electrostatic Potentials and Forces
Using a Modified De Wette–Nijboer Method
Harsh Jain
and Elijah Johnson |
|
P1 |
A Cluster Based Approach for Conformational Sampling of
Solvated Biomolecules
Samuel
Keasler, Ricky B Nellas, and Bin Chen |
|
P2 |
Ab Initio
Free Energy of Vacancy Formation in Photocatalytic Titanium
Dioxide
J. Brandon
Keith, Hao Wang, and James P. Lewis |
|
P2 |
A Theoretical Study of
n-BuLi/
Li-aminoalkoxide Compounds: Aggregation vs. Reactivity
Hassan K.
Khartabil, Manuel F. Ruiz López, Yves Fort and Philippe
Gros |
|
P2 |
Ab Initio
Prediction of Explosives Physicochemical Properties
Yana Kholod, Leonid Gorb, Mohammad Qasim, Herbert Fredrickson and Jerzy
Leszczynski |
|
P2 |
The Quantum Chemical Foundations for the CL-20 Photolysis
Product Identification
Yana Kholod, Sergiy Okovytyy, Leonid Gorb, Mohammad Qasim, and Jerzy
Leszczynski |
|
P2 |
Computing Configurational Entropy from Molecular Dynamics
Simulations Using ACCENT-MM
Benjamin
J. Killian and Michael K. Gilson |
|
P2 |
Theoretocal Conformational Studies on DFP to Probe the
Role of Its Low-Energy Conformers on Biological Activity
Wojciech.
Kolodziejczyk, D. Majumdar, Szczepan Roszak and Jerzy
Leszczynski |
|
P2 |
Resonance-Enhanced Two-Photon Ionization
Technique: Computer Simulation
Dmytro
Kosenkov, Leonid Gorb, and Jerzy Leszczynski |
|
P2 |
The Stable 1:1 and 1:2 Complexes of
Pyridoxale-5'-phosphate Methylamine Shiff Base with Water:
DFT Study of Structure and Vibrational Spectra
G.M.
Kuramshina, S.A. Sharapova,D.A. Sharapov, Yu.A. Pentin,
H.Takahashi |
|
P3 |
A Comparison of Methods for Modeling Quantitative
Structure–Activity Relationships. Acetylcholinesterase
Inhibitors
V.E.
Kuz’min, A.G.Artemenko, E.N. Muratov |
|
P3 |
The Hierarchical QSAR Technology for Effective Virtual
Screening and Molecular Design of Potential Pharmaceutical
Agents
V.E.
Kuz’min, A.G.Artemenko, E.N. Muratov, L.N. Ognichenko, A.I.
Hromov, A.V. Liahovskij, P.G. Polischuk |
|
P2 |
Interaction of Metal Porphyrins with Fullerene C60:
A New Insight
Meng-Sheng
Liao, John D. Watts, and Ming-Ju Huang |
|
P2 |
Electronic Structure, Absorption Spectra, and
Hyperpolarizabilities of Some Novel Push-Pull Zinc
Porphyrins. A DFT/TDDFT Study
Meng-Sheng
Liao, P. Bonifassi, J. D. Watts, M.-J. Huang, and J.
Leszczynski |
|
P2 |
Extending the Hückel 4n+2 rule to Metallofullerenes: The
Txample of M2@C84 (M=Sc, Y)
Dan Liu
and Frank Hagelberg |
|
P2 |
Self-Consistent Strictly Localized Bond Orbital within the
Local Self-Consistent Field Method
Pierre-François Loos and Xavier Assfeld |
|
P2 |
Conventional Strain Energy in Boracycloproane,
Diboracyclopropane, Boracyclobutane and Diboracyclobutane
Brandon
Magers, Harley McAlexander, and David H. Magers |
|
P2 |
Conventional Strain Energy and Sigma Delocalization in
Small Heterocycles of Carbon and Silicon
Harley
McAlexander, Brandon Magers, Crystal B. Coghlan, and David
H. Magers |
|
P2 |
An ab Initio Molecular Dynamics Investigation of
the Various Decarboxylation Mechanisms Involved in Fatty
Acid Synthesis
Matthew
McKenzie and Bin Chen |
|
S4 |
The Role of Quantum Mechanics in Structure-Based Drug
Design
Kenneth M.
Merz, Jr. |
|
P2 |
ONIOM and PCM Computational Study of the Hydration of
α-L-Fucopyranose
S. Moussi,
O. Ouamerali |
|
P2 |
Coordination and Hydrogen Bonding in [M(H2O)n]+
(n=1,2,3,4,5,6), M=Li, Na, K Species
Jamshid
Najafpour, Gholam Hossein Shafiee, Abdolreza Sadjadi, Shant
Shahbazian, Ng Seik Weng |
|
P2 |
A Coupled–Cluster Study of Isomers of the SO2Cl
Radical and SO2Cl– Anion
Brian
Napolion and John D. Watts |
|
P2 |
Metalation of DNA Bases
Adria
Neely, Glake Hill |
|
P3 |
Application of Basis Set 6-31G** to Quantum-Chemical
Calculations of Conjugated Organic Molecules
Sergey E.
Nefediev |
|
P2 |
Probing the Vapor – Liquid Nucleation Mechanisms of
Multicomponent Mixtures Using Atomistic Simulations
Ricky B
Nellas and Bin Chen |
|
S5 |
Nonadiabatic, Time-Dependent, Direct Dynamics of Molecular
Reactive Processes
Yngve Öhrn |
|
P2 |
Theoretical Study of the Adsorption of Dimethyl
Methylphosphonate on Calcium Oxide
Y. Paukku,
A. Michalkova, and J. Leszczynski |
|
P2 |
Conformational Isomerism in N-Triphenylmethylformamide
Diwakar M.
Pawar, Dalephine Cain-Davis, Frank R. Fronczek, and Eric A.
Noe |
|
P2 |
Conformations of Cyclopentadecane and Related Compounds: A
Study by Computational Methods, Dynamic NMR Spectroscopy and
X-ray Crystallography.
Diwakar M.
Pawar, Frank Fronczek and Eric A. Noe |
|
P2 |
Conformational Analysis of trans-Cyclodecene Using
Calculated (GIAO) Chemical Shifts
Diwakar M.
Pawar and Eric A. Noe |
|
P2 |
Ab Initio
Study of the Epoxyendic Imide Alkaline Hydrolysis in Gas
Phase and Solution
T.
Petrova, S. Okovytyy, L. Gorb, J. Leszczynski |
|
P2 |
Basis Set and Electron Correlation Effects on Lithium
Carbenoid Dimerization Energies
Lawrence
M. Pratt, Diêp Hương Trần Phan, Phuong Thảo Thi Trần, Ngân
Văn Nguỹên |
|
S2 |
The Role of Parallel Computation in Quantum Chemistry
Peter
Pulay and Jon Baker |
|
P2 |
Progressive Derivation of Most Likely Transformations of
CL-20 and Investigation of Most Likely Bond-Breaking Sites
Mo Qasim,
Brett Moore, L. Gorb and J. Leszczynski |
|
P2 |
Proton and Metal Ion Affinities of α,ω-Diamines and
Heterocyclic Amines
J.
Srinivasa Rao and G. Narahari Sastry |
|
P2 |
Multiple Linear Regression Analysis and Optimal
Descriptors: Predicting the
Cholesteryl Ester Transfer Protein Inhibition Activity
Bakhtiyor
F. Rasulev Andrey A. Toropov, Ashton Hamme and Jerzy
Leszczynski |
|
P2 |
Predicting the Flavonoids Inhibition Activity towards
Na,K-ATP-ase: A Computational Study Using Molecular Modeling
and QSAR GA-MLRA Analysis
B.F.
Rasulev, Z.A. Khushbaktova and J. Leszczynski |
|
P2 |
SH/π Interactions: Quantum Mechanical Potential Energy
Surfaces of the H2S-Benzene Complex and Protein
Databank Mining Experiments
Ashley L.
Ringer, Anastasia Asenenko, and C. David Sherrill |
|
P2 |
Docking and Molecular Simulations of a Series of Estradiol
Derivative Selective Estrogen Modulators
Jamar
Robinson, John S. Cooperwood, Musiliyu Musa, Reginald
Parker, Jesse Edwards |
|
P2 |
Theoretical Study of Adsorption of Selected Nucleic Acids
on Dickite
T. L.
Robinson, A. Michalkova, L. Gorb, and J. Leszczynski |
|
P2 |
Theoretical Studies of Symmetric Five-Membered Heterocycle
Derivatives of Carbasole and Fluorene – Precursors of
Conducting Polymers
Szczepan
Roszak, Jacek Doskocz, Marek Doskocz, Jadwiga Soloducho, and
Jerzy Leszczynski |
|
P2 |
Molecular Dynamic Studies of Several HIV-1 Protease
Modified Peptide Inhibitors: Shape and Size Specificity
Christina
Russell, Debra Bryan, John West, Ben Dunn, Reginald Parker,
Jesse Edwards |
|
P2 |
Role of Intermolecular Interaction on Nonlinear Optical
Properties and Two Photon Absorption Cross-Section of
Molecular Aggregates
Zuhail
Sainudeen and Paresh Chandra Ra |
|
P2 |
An ONIOM Study of Catalytic Site of the Phosphodiesterases
E. Alan
Salter and Andrzej Wierzbicki |
|
S4 |
The Two Aspects of the Protein Folding Problem
Harold A.
Scheraga |
|
P2 |
A Theoretical Investigation of Ionization Potentials and
Spectral Origins of Guanine Tautomers
M.K.
Shukla and Jerzy Leszczynski |
|
P2 |
Ionization Potential and Electron Affinity of Some Carbon
Nanostructures: A Density Functional Theory Investigation
M.K.
Shukla and Jerzy Leszczynski |
|
P3 |
Hydrogen-Bonded Interactions between Guanine and Amino
Acid Side-Chain in Aqueous Solution: A DFT Study
Indu
Shukla, Jing Wang, Jerzy Leszczynski |
|
P3 |
A Theoretical Study on the Interactions of Li+
with Defect-Free and Stone-Wales Defect Armchair (6,6)
Single-Walled Carbon Nanotube
Tomekia
Simeon, T. C. Dinadayalane and Jerzy Leszczynski |
|
P3 |
DFT Studies on Structurally Diverse Farnesyltransferase
Inhibitors: Multivariate Analysis of Correlation between
Physicochemical Properties and Antimalarial Activity
Prasanna
Sivaprakasam, Aihua Xie, Robert J. Doerksen |
|
S3 |
Predicting Catalytic Activity of the Molecular Environment
from the Knowledge of Reactant and Transition State
Structures Only
Andrzej
Sokalski, Borys Szewczyk, Edyta Dyguda-Kazimierowicz, Jerzy
Leszczynski |
|
P3 |
A DFT Study on The Mono-Reduction of 2,4-Dinitrotoluene
(DNT) by Titanium(3+) Ions in the Presence of Iron(2+) Ions
Vitaly
Solkan and Jerzy Leszczynski |
|
P3 |
The Singlet Oxygen Activation by Unique Transition-Metal
Ion Structures in Fe(2+)/ZSM-5 , Co(2+)/ZSM-5 , and
Zn(2+)/ZSM-5 Zeolites: Formation of the Adduct between
Activated Oxygen and Ethene
Vitaly
Solkan and Jerzy Leszczynski |
|
P3 |
DFT Study of Nitrous Oxide Decomposition Catalysed by Ga+
Ion
Vitaly
Solkan |
|
P3 |
DFT Study of Ethane Decomposition over Zn-ZSM-5
Vitaly
Solkan |
|
P3 |
DFT Study on the Carbon Monoxide Interaction with Small
Metal Cluster Co4, Rh4, Pt4,
Co3Pt, Rh3Pt Supported on Co(II)/Rh(II)-ZSM-5
and Cluster Pt4 Supported on Co(I)/Ni(I)-ZSM-5
Vitaly
Solkan |
|
P3 |
Singlet Oxygen Activation by Unique Metal Ion Structures
in Zn(2+)/ZSM-5 Zeolites: Formation of a Complex between
Singlet Oxygen and Metyl-Zn-Z
Vitaly
Solkan |
|
P3 |
Modeling Excess Electrons Bound to Water Clusters
Thomas
Sommerfeld, Kenneth D. Jordan, and Albert DeFusco |
|
P3 |
Enthalpies of Formation of TNT Derivatives by Homodesmotic
Reactions
Amika
Sood, Patricia Honea, and David H. Magers |
|
P3 |
Effect of Axial Ligation on Metalloporphyrin and
Phthalocyanine Geometry and Spectra
Nicole
Strauss, Erica Baldwin, and William A. Parkinson |
|
S3 |
Computational Studies of Nanoscale Self-Assembly: A New
Class of Supramolecular Wires
Bobby G.
Sumpter |
|
P3 |
Conventional Strain Energy and Sigma Delocalization in
Small Heterocycles of Carbon and Germanium
Lyssa A.
Taylor and David H. Magers |
|
P3 |
A Self–Consistent Coupled–Cluster Solvent Reaction Field
Method
Kanchana
S. Thanthiriwatte and Steven R. Gwaltney |
|
P3 |
Molecular Wrapping and Mechanical Strength in
Lignin-CNT-Epoxy Composites
D. Thomas,
J. Edwards, D. Bryan and R. Parker |
|
P3 |
Interaction of DNA Bases with Amino Acids by ab Initio
Calculations
Patrina C.
Thompson, Glake A. Hill, Jerzy Leszczynski |
|
P3 |
Correlated Transition State for the Reaction of Phenol
with Formaldehyde
Julaunica
Tigner, Erica King, and Melissa S. Reeves |
|
P3 |
QSAR Modeling of Toxicity for Nitrobenzene Derivatives
towards Rats: Comparative Analysis by MLRA and Optimal
Descriptors
A.A.
Toropov, B.F. Rasulev and J. Leszczynski |
|
P3 |
Multicentered Integrated QM:QM Methods for Weakly Bound
Clusters: An Efficient and Accurate 2-Body:Many-Body
Treatment of Hydrogen Bonding and Van Der Waals Interactions
Gregory S.
Tschumper |
|
P3 |
Heterocomplexes of DyBr3 with Alkali Halides: A
Computational Study of Their Structures and Relative
Stabilities
Zoltán
Varga and Magdolna Hargittai |
|
P3 |
Theoretical Study on the Radical-Radical Reaction of CH3S
with ClO
Wenliang
Wang, Yan Liu, Weina Wang |
|
P3 |
Theoretical Study and Rate Constant Calculation on the
Hydrogen Abstraction Reaction of C2H3
with CH3F
Wenliang
Wang, Lixia Feng, Weina Wang |
|
P3 |
Catalytic Phosphonylation Mechanisms of Sarin and
Acetylcholinesterase: A Density Functional Study
Jing Wang,
Jiande Gu, and Jerzy Leszczynski |
|
P3 |
Ground and Electronically Excited States of Methyl
Hydroperoxide. Comparison with Hydrogen Peroxide
John D.
Watts and Joseph S. Francisco |
|
P3 |
Quantum Chemical Calculations on Aliphatic Nitrate-Based
Explosives. Prediction of New Conformers
David J.
Watts, Ming-Ju Huang, and John D. Watts |
|
P3 |
Energetics of Oxaspirocycle Prototypes:
1,7-Dioxaspiro[5.5]undecane and
1,7,9-Trioxadispiro[5.1.5.3]hexadecane
Abby Jones
Weldon and Gregory S. Tschumper |
|
P3 |
Theoretical Study of 1- Methylcytosine and Its Tatomer
with Tetrahedral Edge Clay Minerals Fragments
A. Wilson,
A. Michalkova, and J. Leszczynski |
|
P3 |
Ethylene Production in the Collision Induced Dissociation
of Metal Dication – Acetonen Complexes
Jianhua
Wu, Frank Hagelberg and Alexandre A. Shvartsburg |
|
P3 |
3D Quantitative Structure–Farnesyltransferase Inhibition
Analysis for Some Diaminobenzophenones
Aihua
Xie,Shawna R. Clark, Robert J. Doerksen |
|
P3 |
Computer Simulation Studies of Water Borne Two-Component
Polyurethane Film Formation
Shihai
Yang, Ras Pandey, Marek Urban |
|
P3 |
Quantum Transport in Porphirin: Interaction with Metals
Ilya Yanov,
Yana Kholod and Jerzy Leszczynski |
|
P3 |
Electron Propagator Calculations on the C60
Photoelectron Spectrum
V.G.
Zakrzewski, O. Dolgounitcheva, and J.V.Ortiz |
|
P3 |
A Fast and Reliable Method for Predicting pKa
Values
Shuming
Zhang, Jon Baker and Peter Pulay |
|
P3 |
The Most Stable Structure of Fullerene[20] and Its
Derivatives
C20(C2H2)n and C20(C2H4)n
(n=1-4): A Theoretical Study
Congjie
Zhang, Wenxiu Sun, Zexing Cao |
|
P3 |
Do Methanethiol Adsorbates on The Au(III) Surface
Dissociate?
Jian-Ge
Zhou and Frank Hagelberg |
|
P3 |
Comprehensive Conformational Analysis of
2'-Deoxynucleosides:
Nonempirical Quantum-Mechanical Study
Roman
Zhurakivsky, Dmytro Hovorun |
