|
P1 |
Ashley Abraham, Reginald Quinn,
Chuanyun Xiao, Frank Hagelberg
Small Silicon Clusters with 3d Transition Metal Atom Impurities
|
|
P1 |
Lovell
Agwaramgbo, Glake Hill, Jr, and Jerzy Leszczynski
Ab Initio Studies of Silicon Alpha Effect on the Intramolecular
Ring-Opening Reactions of Epoxysilanes
|
|
P1 |
Lovell
Agwaramgbo, Chinyere Agwaramgbo, Resheemah Allen, Glake
Hill, Jr, Shunte Jones, & Jerzy Leszczynski Influence
of Trimethylsilyl and Phenyl Groups on the Deprotonation of
Organosilicon Compounds I & II
|
|
P1 |
Anwar Ali and
Yasmin Akhtar Ultrasonic and Thermodynamic Studies of Glycine
in Aqueous Electrolytic Solutions
|
|
P1 |
R.N. Allen, M.K.
Shukla and Jerzy Leszczynski A Theoretical Study of Structure
and Properties of Uric Acid: A Potent Antioxidant
|
|
P1 |
Valentine P. Ananikov, Djamaladdin G.
Musaev, and Keiji Morokuma
Theoretical Study of Vinyl-Vinyl Coupling on Platinum
Group Metals
|
|
P1 |
Xavier Assfeld
Correction of Near-Degeneracy Effects in 2nd Order
Perturbation Theory
|
|
P1 |
M. Atanasov and T. Schönherr
The Unique Spectroscopic Behaviour of the Fe(III)-nitroprusside: a DFT
Study on the Metastable States Including the Vibronic Coupling in the
Ground and in the Lowest Excited States
|
|
P1 |
M. Atanasov, D.
Reinen, and T. Schönherr
The Stereochemical Lone Pair Activity of Main Group Molecules and
Complexes - an Improvement of the Valence Shell Electron Pair
Repulsion Model on the Basis of Density Functional and Vibronic
Coupling Calculations
|
|
P1 |
Vladimir M.
Azriel and Lev Yu Rusin Influence of Parameters in Repulsive
Potentials of the Ions with the Same Sign on the Dynamics of the
Interaction of Two Molecules with Ionic Bond
|
|
P1 |
Melissa L.
Bagwell, David H. Magers, Chris W. Miller Energetics of
Hydrogen
Abstraction in Derivatives of 2-Pyrrolidinone
|
|
P1 |
Jon Baker and Peter
Pulay
An Efficient Parallel
Algorithm for the Calculation of Canonical MP2 Energies
|
|
P1 |
Apurba K. Bhattacharjee
3D QSAR & Quantum Chemical Analysis on Tricyclic Antidepressants
Imipramine and Desipramine Analogs as Resistance Reversal Agents
Against Resistance of the Antimalarial Chloroquine
|
|
P1 |
Miranda L. Byrne and
A. Wierzbicki
Molecular Modeling of Polyamino Acid Inhibitors of Clathrate Hydrates
|
|
P1 |
Anatol Blass, Erik Deumens, and Yngve Öhrn
Quasiclassical Coherent States: Applications to State Resolved
Ion-Molecule Dynamics
|
|
P1 |
Alvin Blue,
Leonid Gorb, and Jerzy Leszczynski The Nonrigidity of the
Amino Group in Cytosine, Adenine, and Guanine
|
|
P1 |
Arezue
Boroujerdi, Willard Collier, Svein Saebø and Charles U. Pittman Jr.
Nucleus Independent Chemical Shift Evaluation of the Aromaticty of
Pauling’s Mystery Molecule and Some of its Derivatives
|
|
P1 |
Edward A. Boudreaux and Eric Baxter
QR-SC-MEH-MO Calculations on the Electronic
Structure and Bonding in the Nd2 Molecule
|
|
P1 |
Sylke Boyd and
Peter Politzer Molecular Dynamics Simulations of RDX Systems
|
|
P1 |
Tore Brinck,
Ping Jin, Yuguang Ma, Jane S. Murray and Peter Politzer
Identifying Reactive Portions of Molecules by Segmental
Analysis of Surface Electrostatic Potentials
|
|
P1 |
R. Glenn Brook,
Paul E. Oppenheimer, Charles A. Weatherford, Ioana Banicescu, Jianping
Zhu Accuracy Studies of a Parallel
Algorithm for Solving the Hydrodynamic Formulation of the
Time-Dependent Schrödinger Equation
|
|
P1 |
Judge Brown,
Diwakar Pawar, and Eric A. Noe Conformational Study of 1,2-
Cycloundecadiene
|
|
P1 |
Pamela L.
Bryant, Chris R. Harwell, Anthony A. Mrse, Earl F. Emery, Zhehong Gan,
Tod Caldwell, Arneil P. Reyes, Philip Kuhns, David W. Hoyt, Larry S.
Simeral, Leslie G. Butler, and Randall W. Hall Structural
Characterization of MAO and Related Aluminum Complexes. Solid-State
27Al NMR with Comparison to EFG Tensors from ab initio
Molecular Orbital Calculations
|
|
P1 |
Jaroslav V.
Burda, Jiří Šponer, and Jerzy Leszczynski
The Influence of Square-Planar Platinum Complexes on DNA Base Pairing.
An ab initio DFT Study
|
|
P1 |
Results R. Cabrera-Trujillo, Y. Öhrn, J. R. Sabin,
and E. Deumens Electron-Nuclear Dynamics Study for Protons
Colliding with Ethane for Intermediate Projectile Energies:
Preliminary
|
|
P1 |
Dalephine Cain, Judge Brown, Diwakar M. Pawar, and Eric A. Noe
Conformational Study of Formic Acid by Dynamic NMR Spectroscopy
|
|
P1 |
Cammi R.,
Frediani L., Mennucci B., Tomasi J., Mikkelsen K., Ruud K.
Quadratic MCSCF Algorithm for the Polarizable Continuum
Model
|
|
P1 |
Olga Castellano,
Humberto Soscún and Ysaías Alvarado Linear and
Nonlinear Optical Properties of Pyridine N-Oxide
|
|
P1 |
David M. Close
DFT and EPR Study of Uracil and Thymine Radical Anions
|
|
P1 |
Kristy Cochran,
Gareth Forde, Glake A. Hill, Leonid Gorb, and Jerzy Leszczynski
Cis-diamminedichloronickel and its Interaction With Guanine and
Guanine-Cytosine Base Pair
|
|
P1 |
Maurício D. Coutinho-Neto, Erik Deumens, and Yngve Öhrn
Mechanistic Interpretation for the Exchange and Abstraction Reactions
of NH3+ + D2 at Hyper Thermal
Energies
|
|
P1 |
Jiri Czernek
An ab Initio Study of Hydrogen Bonding Effects on the
15N and 1H Chemical Shielding Tensors in the
Wobble Base Pairs of Nucleic Acids
|
|
P1 |
Y. Daoudi, P. J. Bonifassi Calculations of Static and
Dynamic Hyperpolarizabilities of Benzoxazoles and Pyrazoles
Structures. Correlations with Second Harmonic Generation Experimental
Results.
|
|
P1 |
Steven Davis and
Changyong Qin Are Multiconfiguration Wavefunctions Necessary
to Describe Isomerization Pathways for Small Hydrocarbons?
|
|
P1 |
G. Dolgonos, H.
Dodziuk Model Calculations of a Supramolecular Complex of a
Carbon Nanotube Bundle with Hydrogen Molecules.
|
|
P1 |
Shiming Dong,
Anthony Moncrief, Huey-Min Hwang, Jerzy Leszczynski, and
Hongtao Yu Structure and Photo-Activity Relationship of 12
Isomeric Methyl Benz[a]anthracenes
|
|
P1 |
T.M. El-Gougry, A. El-Dissouky and A.S. Hilali
Molecular Mechanics, Quantum Mechanics, Potentiometric and
Conductometric Studies on the Complexes of Some Transition Metals with
5-Azorhodanine Derivatives.
|
|
P1 |
Hua-Jun Fan
and Michael B. Hall
Density Functional Studies of Catalytic Alkane Dehydrogenation by
Anthrophos Iridium Complex
|
|
P1 |
Eric W. Fisher,
Atipat Rojnuckarin, and Sangtae Kim Effects of Local Movements
of Charged Surface Residues on the Kinetics of Protein Dimerization
Probed by Brownian Dynamics Simulations
|
|
P1 |
Gareth Forde, Leonid
Gorb, David Close, and Jerzy Leszczynski
Ab initio
Study of Irradiated Species of 1-Methyl Thymine and 1-Methyl Uracil
|
|
P1 |
Gareth Forde,
Leonid Gorb, Glake Hill, Latasha Salter and Jerzy
Lesczynski MP2 and DFT Studies of Geometrical
Modifications Induced by Methyl Lesions in Guanine, Cytosine, and G-C
Base Pairs
|
|
P1 |
Mary La’
Françes Williams, Racquel J. Blocker, and Suely M. Black
Comparative Study of the First Hyperpolarizabilities of Xylene
Derivatives
|
|
P1 |
Kalathingal
T. Giju
Rotational Mechanism and Thermochemical Properties of the Orthosilcic
Acid, (Si(OH)4) : A Theoretical Study
|
|
P1 |
Kalathingal
T. Giju
Effect of Coordinated Water on the Mechanism of Hydrolysis of Silicon
Dioxide in Gas Phase: A First Principles Study
|
|
P1 |
K.T. Giju,
S. Roszak, J. Leszczynski
Ab Initio MO Study of ArnH+ (n=1,7) Clusters
|
|
P1 |
L. Gorb, J.
Leszczynski Tautomeric Properties of Guanine. Chemical and
Biological Overview
|
|
P1 |
H.A.
Grebneva
Possible Nature of Mutagenesis
Under Activity of Free Radicals
|
|
P1 |
Jiande Gu, Jerzy
Leszczynski A Novel Motif of Cytosine Tetrad: A Theoretical
Study
|
|
P1 |
Soledad
Gutiérrez-Oliva, Pablo Jaque and Alejandro Toro-Labbé
Characterization of Chemical Reactions through Classical Concepts and
DFT Descriptors
|
|
P1 |
Karen E. Hand,
David H. Magers, Glake Hill and Jerzy Leszczynski Computation
of Ring Strain in Azetidine and Phosphetane
|
|
P2 |
John A.W.
Harkless Quantum Monte Carlo Studies of the Ozone Molecule
|
|
P2 |
Frances C. Hill
High Performance Computing at the Army High Performance Computing
Research Center
|
|
P2 |
Glake Hill,
Robert Gora, Szczepan Roszak, Jerzy Leszczynski The Effects of
Cis Me(NH3)22+, Me=Pd, Pt, Ni on the
Interaction of Guanine and Cytosine in GC Base Pair
|
|
P2 |
Robert J. Hinde
Are Overlap-Induced Dipole Moments Pairwise Additive?
|
|
P2 |
Patricia L.
Honea, Karen E. Hand, and David H. Magers Searches on the
Potential Energy Surfaces of GaNH2 and GaPH2
|
|
P2 |
Dmytro Hovorun, Leonid Gorb, Jerzy
Leszczynski
Pronounced Structural Nonrigidity of the Canonical DNA Bases: A Post
Hartree-Fock Quantum-Chemical Study
|
|
P2 |
Ming-Ju Huang, John D. Watts, Nicholas
Bodor Theoretical
Studies of Alkylation, Hydroxylalkylation, and Sulfobutyl Etheration
of b-Cyclodextrins
|
|
P2 |
Margaret M.
Hurley, J. B. Wright, Gerald H. Lushington, William E. White
Studies of Acetylcholinesterase and Model Nerve Agent Interactions: a
QM/MM Approach
|
|
P2 |
I.S. Irgibaeva
Reconstruction of the Vibrational Hamiltonian from Quantum Chemical
Data for the Malonaldehyde
|
|
P2 |
Alexander Isayev, Sergiy I.
Okovytyy,
Lilija
I.
Kasyan,
Ludmila
K.
Umrikhina,
and Vladimir.V. Rossikhin Quantum
Chemical Investigation of NMR Chemical Shifts in Bicyclic Amines
|
|
P2 |
Alexander Isayev,
Leonid Gorb, Chris McGrath, Yevgeniy
Podolyan, Danuta Leszczynska, Jerzy Leszczynski
DFT Investigation of Thermodynamics of the Reduction of TNT by Fe2+
|
|
P2 |
Raúl Isea Molecular Dynamics of Haemagglutinin Membrane
Glycoprotein of Influenza Virus
|
|
P2 |
Raul Isea
and Joaquín Brito
Atoms in Molecules Theory Code Employing Python, a Real High-level
Program
|
|
P2 |
Abraham F. Jalbout
ClOOCl: Theoretical Insights into its Torsional Potentials, Bond
Dissociation Pathways, Atomization Energies, and Multiple
Isomerization Mechanics by Molecular Dynamics Simulations, High Level
Ab Initio Approximation Methods, and Density Functional Theory
|
|
P2 |
Khuloud Jaqaman, Peter J. Ortoleva
Efficient Space-Warping Method for the Simulation of Large-Scale
Macromolecular Conformational Changes
|
|
P2 |
Ilya G. Kaplan
Is The Pauli Exclusive Principle an Independent Quantum-Mechanical
Postulate?
|
|
P2 |
Y. Kawamura, H.
Nakai Theoretical Evidence for p*-s* Hyperconjugation Effect
on the Internal Methyl
Rotation
|
|
P2 |
Karol
Kowalski and Piotr Piecuch
New Coupled-Cluster Methods for Excited States
|
|
P2 |
Mikhail
Kozhin, Ilya Yanov and Jerzy Leszczynski
The New Generation of Visualization Systems in Quantum Chemistry
|
|
P2 |
G.M. Kuramshina,
A.G.Yagola, Yu. A. Pentin Numerical Aspects of the Calculation
of Scaling Factors from Experimental Data
|
|
P2 |
G.M.
Kuramshina, M.I.Shilina, V.V.Smirnov
Quantum Mechanical Investigations of the Low Temperature Reactions of
AlCl3 and Simplest 1-Nitroalkanes
|
|
P2 |
Tim C. Lillestolen
and Robert J.
Hinde
Extrapolating Finite Basis Electronic Structure Calculations to the
Complete Basis Set Limit: Does it Work for Potential Energy Curves?
|
|
P2 |
Shu-Kun Lin
Entropy of Mixing Quantum States and the Mathematical Foundation of
Quantum Mechanics
|
|
P2 |
Sergey N. Maximoff,
Gustavo E. Scuseria
Exact Exchange Energy Functionals for Atoms: Failure of the
Generalized Gradient Approximation.
|
|
P2 |
James L. Meeks,
Harry B. Fannin The Effect of Symmetry on the Molecular
Geometry of C9H9B Using Gaussian 98
|
|
P2 |
Alexander V.
Mitin New Methods for Calculations of the Lowest Eigenvalues
of the Real Symmetric Generalized Eigenvalue Problem
|
|
P2 |
Alexander V. Mitin, Jon Baker, and Peter Pulay
Efficient Parallel Conventional and Semi-Direct Hartree-Fock and DFT
Method with Data Compression
|
|
P2 |
Sung J. Mo, Thom
Vreven and Keiji Morokuma Theoretical Study of the SN2
Reaction of Cl-(H2O)n + CH3Cl
n=(0,1,2) Using ONIOM-PCM methods
|
|
P2 |
Mary Beth Moore,
Melissa Wiggins, and David H. Magers Timings of Gaussian98
Calculations on an Intel Beowulf Cluster
|
|
P2 |
Dana Moton,
Dalephine Cain, Diwakar M. Pawar, Richard H. Sullivan, and Eric A. Noe
Interconversion of Carbon Sites in BCB Cyclodecane
|
|
P2 |
Ryza N. Musin and
Yitbarek H. Mariam
Probing the Effects of Hydrogen Bonding and Tautomerization in Enolone
vs Enolimine/Enaminone Fragments of the Anthracyclines by Topological
Analysis: I. Effects on the Nature of Atomic Interactions
|
|
P2 |
Ryza N. Musin and Yitbarek H. Mariam
Probing the Effects of Hydrogen Bonding and Tautomerization in Enolone
vs Enolimine/Enaminone Fragments of the Anthracyclines by Topological
Analysis: II. Effects on Chemical Reactivity
|
|
P2 |
Hiromi Nakai,
Yusuke Yamauchi, Aiko Matsuda, Yoshiki Okada, and Kazuo Takeuchi
Ab initio MD Simulation of Collision Reaction Between Ammonia Cluster
Ion and Ammonia Monomer
|
|
P2 |
Sergey E.
Nefediev, Vladimir F. Sopin, Mikhail B. Zuev Are Finite Field
Techniques Appropriate for Evaluation of Molecular
Hyperpolarizabilities at the CI Level?
|
|
P2 |
Claire E.
Nettles, David H. Magers, Edward J. Valente Simple Molecular
Solids: New Studies on Di-t-butylbenzene and Hexamethylbenzene
|
|
P2 |
Rafael Notario,
Paula Jaramillo and Claudia Sánchez Enthalpies of Formation of
Oxygen-Containing Heterocyclic Compounds. A G2(MP2) and G3 Study
|
|
P2 |
O. Ouamerali, D. Kheffache, M. Rekhis
A Comparative ab initio Study of the Properties of the TeN
Radical and its Ions TeN+ and TeN-
|
|
P2 |
Ras Pandey,
Frank Bentrem, and Jun Xie Interface Relaxation in
Electrophoretic Deposition of Polymer Chains
|
|
P2 |
J D Pandey,
N K Soni and S B Tripathi
Theoretical Prediction of Surface Tension of Ternary Liquid System
(Nitrogen + Oxygen + Argon) at Elevated Temperature and Different
Pressure
|
|
P2 |
C.M. Pathak, M.K.
Shukla and Jerzy Leszczynski Post Hartree-Fock Investigations
of Vibrational Spectra of Isobutene and Isobutene-d8
|
|
P2 |
Magdalena Pecul,
Antonio Rizzo Linear Response Coupled Cluster Calculation of
Raman Scattering Cross Sections
|
|
P2 |
Zenaida Peralta-Inga,
Jane S. Murray, Sylke Boyd, Th. Frauenheim, Charles J. O’Connor and
Peter Politzer Density Functional Tight-Binding Studies of
Carbon Nanotube Structures
|
|
P2 |
E.A. Perpète, B. Champagne, J.-M. André, M. Fontaine
Accessing Phase Diagrams from ab initio Calculations
|
|
P2 |
Graham P. Phillips,
Alexey L. Kaledin, and Keiji Morokuma
A Theoretical Study
of the Reaction: Cl + N3 Þ NCl (a1D) for a
Chemical Azide Iodine Laser (CAIL)
|
|
P2 |
Yevgeniy
Podolyan, Leonid Gorb, Jerzy Leszczynski Ab
initio Post-Hartree–Fock Gas-Phase and Water Study on the Double
Proton Transfer Phenomenon in the Formamidine–Formamide Dimer
|
|
P2 |
U. Deva Priyakumar and G. Narahari
Sastry
Heterobuckybowls: A Promising Class of Compounds
|
|
P2 |
U.
Deva Priyakumar and G. Narahari Sastry
A Theoretical Study on Skeletally Substituted Benzenes
|
|
P2 |
Mo Qasim, Beth
Fleming, Lance Hansen and Rakesh Bajpai
An Approximation
Methods Study and Comparison of the Chemical and Physical Properties
of CL-20 and RDX for Prediction of Reactivities
|
|
P2 |
B. Ramachandran,
Richard E. Norman, and Donald G. Truhlar Structure and
Energetics of Halide-Bridged Binuclear Complexes of Ni(II): A
Computational Study
|
|
P2 |
M. P. Repasky,
J. Chandrasekhar, W. L. Jorgensen Development of an Improved
Semiempirical Method: Inclusion of Pairwise Interactions in Core
Repulsion Function
|
|
P3 |
Neerish
Revaprasadu, Manoj Shukla and Jerzy Leszczynski
Theoretical Study of Surface Passivated CdS
Nanoparticles
|
|
P3 |
Ashley L.
Ringer, Melissa L. Bagwell, and David H. Magers Searches on
the Potential Energy Surfaces of BAsH2 and AlAsH2
|
|
P3 |
Robert C. Rizzo,
Marina Udier Blagovic, De-Ping Wang, Edward K. Watkins, Marilyn B.
Kroeger Smith, Richard H. Smith, Jr., Julian Tirado-Rives, William L.
Jorgensen Scoring Functions for Non-Nucleoside Inhibitors with
HIV-1 Reverse Transcriptase Based on Monte Carlo Simulations
|
|
P3 |
Joanna E. Rode,
Jan Cz. Dobrowolski, Michal F. Rode Theoretical Studies on the
OxetaneAAAHCl and ThietaneAAAHCl Complexes
|
|
P3 |
Michal F. Rode
and Joanna Sadlej Cyclic or Linear Geometry : (H2O)2
... XY Trimers, where XY = BF, CO, CS and N2
|
|
P3 |
A.Yu. Rubina, V.A. Sorokin, Yu.V. Rubin,
M.K. Shukla, and J. Leszczynski
Ab initio Study of Adenine Tautomer Complexes with Closed and Open-Shell
Copper Ions
|
|
P3 |
F. Ruette, M.
Sánchez, and C. González Calculation of One-Center Integrals
in Parametric Methods Using Simulated Annealing.
|
|
P3 |
Bidhan C. Saha
Single Electron capture by Fully Stripped Ions from Atomic Hydrogen at
Low Energies
|
|
P3 |
Latasha M Salter,
Galina M Chaban, Glake Hill, Jerzy Leszczynski
An ab initio Study of
the Ground and Excited State Potential Energy Surfaces in Tautomers of
Adenine
|
|
P3 |
Yinghong Sheng, Robert W. Gora,
Malgorzata Kaczorowska, Szczepan Roszak and Jerzy Leszczynski The Molecular Structures and Nature of
Interactions in N2H+-Arn (n = 1 - 12)
Complexes
|
|
P3 |
Yinghong Sheng, Szczepan Roszak,
and Jerzy Leszczynski
The Molecular Structures and Nature of Interactions in N2H+-(H2)n
(n = 1 - 12) Complexes
|
|
P3 |
A.V. Shtoff, M.
Rérat, and S.I. Gusarov Calculation of the Higher-Order
Dynamic Hyperpolarizabilities Using Floquet Theory Approach
|
|
P3 |
M.K. Shukla and
Jerzy Leszczynski An Excited State Theoretical Investigation
of Uracil: Evidence for Keto-Enol Phototautomerism
|
|
P3 |
Eirik Falck Da Silva and Hallvard F. Svendsen
Study of the Absorption of CO2 by Amines with ab
Initio Theories
|
|
P3 |
T Simeon, R Jaffe, G
Forde, J Leszczynski
A Theoretical Study
of Carbon Nanotubes
|
|
P3 |
M. Šindelka, V.
Špirko, J. Urban, P. Mach and J. Leszczynski Potential Energy
Surface and Ro-Vibrational Energies of Ne3+ in
the Ground Electronic State
|
|
P3 |
D. Sivanesan
Computational Modelling Studies on Nonpeptide Somatostatin Receptor
Selective Agonists
|
|
P3 |
Keitaro Sodeyama,
Minoru Hoshino, and Hiromi Nakai
Ab initio NO+MO Study for Intramolecular Proton Tunneling
|
|
P3 |
Vitali Solkan,
Vladimir Kazansky, and Jerzy Leszczynski
Proton
Solvation and Self-Dissociation of 100% Sulfuric Acid: A
Quantum-Chemical Analysis
|
|
P3 |
V. Solkan, V. Kazansky, and J.
Leszczynski
Theoretical Study of Methane Adsorption on Co(II) Zeolites
|
|
P3 |
Catalina Soriano
C, Rodolfo O. Esquivel and Robin P. Sagar Ab initio Study of N1-Substituted
Sulfonamides: Molecular and Physicochemical Properties
|
|
P3 |
Humberto Soscún,
Olga Castellano and Javier Hernández The Interaction Between
NO and Z-CuO Zeolite Models: Ab initio and DFT Study
|
|
P3 |
Jiří
Šponer, Judit E. Šponer, Bernhard
Lippert and Jerzy Leszczynski How Nucleobases Rotate when
Bonded to a Metal Ion: Detailed View From an ab initio Quantum
Chemical Study of a Cytosine Complex of trans-a2PtII
|
|
P3 |
Jiří
Šponer, Kristina Csaszar, Nada Spackova,
Richard Stefl, and Neocles B. Leontis
Molecular Dynamics of Frameshifting Pseudoknot from Beet Western
Yellows Virus (BWYV): The Role of Non-Watson-Crick Base Pairing,
Ordered Hydration, Cation Binding and Base Mutations on Stability and
Unfolding
|
|
P3 |
MacShelle
Stewart, Dalephine Cain, Maurice K. Harden, Judge Brown, Diwakar M.
Pawar, and Eric A. Noe Conformational Study of Δ9,10
Octalin
|
|
P3 |
P.J. Stimac and R.J. Hinde
Density Functional Study
of Dipole Moments for Sulfoxide-Containing Molecules
|
|
P3 |
Jaroslaw
Szymczak, Robert W. Gora, Szczepan Roszak, and Jerzy
Leszczynski
The Molecular Structures and Nature of Interaction in H+(CO)n
(n=1-6) Complexes
|
|
P3 |
Arvydas Tamulis,
Zilvinas Rinkevicius, Vykintas Tamulis, Jelena Tamuliene
Quantum Chemical First Principles Design of Single Supermolecule
Photoactive Machines and Molecular Classical and Quantum Logic Devices
|
|
P3 |
Hepan Tan , Wayne A Hendrickson
Structure-Based Ligand Design of HIV Entry Inhibitor
|
|
P3 |
Brian K. Taylor
and Philip R. Newman Computation of a He—NaH Potential Energy
Surface. A Prelude to He—NaH Quantum Wavepacket Studies
|
|
P3 |
Gregory S.
Tschumper and Keiji Morokuma Gauging the Applicability of
Integrated MO/MO Techniques to Weak Chemical Interactions in Large
Systems: Hydrogen Bonding in Alcohol Dimers
|
|
P3 |
V.F. Vargaljuk,
L.V. Borschevitch, V.V. Prusenko
Quantum-Chemical Substantiation Route of the Reaction of Oxygen Anodic
Excretion from Acidic Solutions
|
|
P3 |
E. Vayner, D. W.
Ball Theoretical Investigation of the Reaction Dynamics for
the Gas-Phase System NO + O3
à
NO2 + O2
|
|
P3 |
Ramaiyer
Venkatraman, M.K. Shukla and Jerzy Leszczynski A Theoretical
Study of Effect of Solvation on Tautomeric Equilibria of Xanthopterin
|
|
P3 |
Maciej A.
Walczak Magnetic Properties of Aromatic and Antiaromatic
Compounds in Excited States
|
|
P3 |
John Walker,
Lynne Samuelson, Ravi Mosurkal and Jayant Kumar Quantum
Mechcanical Calculations of Rod-Like Dinuclear Ruthenium Complexes for
Dye Sensitive Photovoltaics
|
|
P3 |
Bing Wang, James
F. Hinton and Peter Pulay Accurate Prediction of Proton
Chemical Shifts for Refinements of Protein Structures
|
|
P3 |
L. Warren and Robert
J. Hinde
Quantum Monte Carlo Studies of Mg- and Ca-doped 4He
clusters
|
|
P3 |
Charles A.
Weatherford, Eddie Red, and Albert Wynn III Solution of the
Time-Dependent Schrödinger Equation Using a Basis in Time
|
|
P3 |
S. S. Wesolowski, N. R. Brinkmann, E.
F. Valeev, H. F. Schaefer III, M. P. Repasky, and W. L. Jorgensen
Dangerously Slow Basis Set Convergence for 3- vs. 4-Coordinate
Phosphorus: Phosphine Oxide and Phosphinous Acid Prototypes in the Gas
Phase and in Solution
|
|
P3 |
Andrzej
Wierzbicki and E. Alan Salter Density Functional Theory
Investigations of P- and M- Hexamethylene Triperoxide Diamineand its
Dialdehyde Derivative
|
|
P3 |
Chuanyun Xiao, Frank Hagelberg, Ivan
Ovcharenko, William A.Lester, Jr.
Cage-like Clusters of Composition MeSi12 with Me = Cr, Mo,
W
|
|
P3 |
Ilya Yanov
and Jerzy Leszczynski
DNA Base Pair as the Resonance Tunneling Diode
|
|
P3 |
Xilin Yin, Lazaro
Calderin, M. J. Stott, and M. Sayer
Application of Density Functional Approach to Biomaterials: Structural
and Electronic Properties of Tricalcium Phosphate with and without
Doping
|
|
P3 |
R. Zalesny,
W. Bartkowiak, J. Lipinski, and J. Leszczynski
The Influence of Solvent on Conformationally Induced Enhancement of
Two-Photon Absorption Cross-Section of Piridinium-N-Phenoxide Betaine
Dye
|
|
P3 |
Ronen Zangi and
Alan E. Mark Interfacial Folding of Hydrophobin SC3
|
|
P3 |
Peng Zhang, Greg
Tschumper and Keiji Morokuma
A Theoretical Study of Potential Energy Surfaces for Photodissociation
of Vinyl Radical
|
|
P3 |
N.U. Zhanpeisov, W.S. Ju, M. Matsuoka
and M. Anpo
Cluster Quantum Chemical Calculations on the Adsorption of NO and N2O
on Ag+ and Cu+ Ion-Exchanged Zeolites
|
|
P3 |
Nurbosyn U.
Zhanpeisov, Akira Sugimoto, Kazuhiko Mizuno, Masakazu Anpo
and Jerzy Leszczynski Thermal Instability of
5-(9-anthrylmethyl)-10-methyl-5,10-dihydrophenazine. A Quantum
Chemical DFT Study
|
|
P3 |
Nurbosyn U.
Zhanpeisov, W.S. Ju and Masakazu Anpo Local Structure of
Highly Dispersed Lead Containing Zeolite. An ab initio and Density
Functional Theory Study
|
|
P3 |
I.
Zilberberg, R. Gora, G.M. Zhidomirov, G.I. Panov, and J. Leszczynski
The Bonding in the Oxo Ferrous Iron Species: A CASSCF Evidence for the
Molecular-Oxygen-Like Pattern
|
