R. Poirier

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Mechanisms for the Deamination Reaction of Cytosine with H2O/OH- and 2H2O/OH-: A Computational Study

Raymond A. Poirier, Mansour H. Almatarneh, Christopher G. Flinn, 2008, J. Chem. Inf. Model..

High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein

R. Poirier, Ibrahim E Awad, A. A. Abu-Saleh, 2020, Journal of biomolecular structure & dynamics.

Computational study of the reactions of SiH3X (X=H, Cl, Br, I) with HCN.

R. Poirier, S. Islam, J. Hollett, 2007, The journal of physical chemistry. A.

A theoretical model investigation of the hydrogen-electrode processes of an alkaline H2O2 fuel cell

R. D. Venter, M. R. Peterson, R. Poirier, 1984 .

Hydrolytic deamination reactions of amidine and nucleobase derivatives

R. Poirier, D. J. Henry, Peter Warburton, 2019, International Journal of Quantum Chemistry.

Conformational study of protonated, neutral, and deprotonated formamide

M. R. Peterson, R. Poirier, T. Zielinski, 1982 .

Computational study of the deamination of 8-oxoguanine.

R. Poirier, K. M. Uddin, K. Uddin, 2011, The journal of physical chemistry. B.

Conformation around the 12-s bond in an analogue of retinal: An ab initio study

R. Poirier, A. Yadav, 1989 .

Bonding between nonbonded sulfur and oxygen atoms in selected organic molecules (a quantum chemical study)

J. Ángyán, R. Poirier, I. Csizmadia, 1987 .

Ab initio Hartree- Fock calculations of the interaction energy of bimolecular complexes

P. Surján, R. Poirier, Dake Yu, 1994 .

Interaction energies between H2O and HX—CH=Y/X=CH—YH for X, Y=CH2, NH or O — the chemical Hamiltonian approach

P. Surján, R. Poirier, Dake Yu, 1991 .

Second quantization and the Hellmann-Feynman Theorem: A unified view on energy derivatives

P. Surján, R. Poirier, I. Mayer, 1988 .

A new insight into using chlorine leaving group and nucleophile carbon kinetic isotope effects to determine substituent effects on the structure of SN2 transition states.

R. Poirier, S. Islam, K. Westaway, 2007, The journal of physical chemistry. A.

Synthesis, spectroscopic characterization, and theoretical studies on the substitution reaction of chromium(III) picolinate

R. Poirier, T. Debnath, Ahmad I. Alrawashdeh, 2019, Journal of Molecular Structure.

Mechanistic study of the aquation of nutritional supplement chromium chloride and other chromium(III) dihalides

R. Poirier, D. J. Henry, K. Uddin, 2016 .

Direct Observation of an Oxepin from a Bacterial Cytochrome P450-Catalyzed Oxidation.

R. Poirier, E. Krenske, S. Chow, 2016, Chemistry.

Intermolecular interactions using small basis sets: Perturbation theory calculations avoiding basis set superposition error

P. Surján, R. Poirier, 1986 .

Energy, geometry and valence: The influence of sulfur d-orbital exponent

P. Surján, R. Poirier, A. Yadav, 1988 .

The role of optimum supplementary d-orbitals for hypervalent selenium compounds

J. Ángyán, R. Poirier, I. Csizmadia, 1986 .

Spectroscopy of the transition state (theory). II. Absorption by H‡3 in H+H2→H‡3→H2+H

R. Poirier, J. Polanyi, H. R. Mayne, 1984 .

Hydrolytic deamination mechanisms of guanosine monophosphate: A computational study

M. Almatarneh, R. Poirier, S. Islam, 2020 .

Comparative computational investigation of the reaction mechanism for the hydrolytic deamination of cytosine, cytosine butane dimer and 5,6-saturated cytosine analogues

C. Flinn, R. Poirier, Peter Warburton, 2014 .

Accelerating the discovery of the beyond rule of five compounds that have high affinities toward SARS-CoV-2 spike RBD.

R. Poirier, A. Yadav, A. A. A. Abu-Saleh, 2021, Journal of biomolecular structure & dynamics.

New insight into the substituent effects on the hydrolytic deamination of saturated and unsaturated cytosine

R. Poirier, S. Islam, K. Uddin, 2022, International Journal of Quantum Chemistry.

GENERALIZED VALENCE BOND MOLECULAR EQUILIBRIUM GEOMETRIES

R. Poirier, Youliang Wang, 1995 .

Isotope Effects in Nucleophilic Substitution Reactions. I. The Mechanism of the Reaction of Phenylbenzyldimethylammonium Ion with Thiophenoxide Ion

R. Poirier, K. Westaway, 1975 .

Structure and bonding of H3CCuH

G. Ozin, R. Poirier, I. Csizmadia, 1983 .

Generalized valence bond study of rotational singlet structures and pi bond energies for systems containing C==C, Si==Si, and C==Si double bonds

R. Poirier, Youliang Wang, 1998 .

Comparison of the Standard 6-31G and Binning-Curtiss Basis Sets for Third Row Elements.

R. Poirier, S. Islam, Margot Dawe, 2008, Journal of chemical theory and computation.

Ab initio calculations on sulfur‐containing compounds. II. One‐electron properties of H2S

R. Poirier, I. Csizmadia, R. Kari, 1984 .

An ab initio study of the reaction Be(3P) +H2(1Σg+) → BeH(2Σ+)+H(2S)

M. R. Peterson, M. Menzinger, R. Poirier, 1983 .

A Theoretical Study of the Relationship between Secondary .alpha.-Deuterium Kinetic Isotope Effects and the Structure of SN2 Transition States

R. Poirier, K. Westaway, Youliang Wang, 1994 .

Discovery of potent inhibitors for SARS-CoV-2's main protease by ligand-based/structure-based virtual screening, MD simulations, and binding energy calculations.

R. Poirier, Ibrahim E Awad, A. Yadav, 2020, Physical chemistry chemical physics : PCCP.

Computational developments in SCF calculations

R. Poirier, C. D. Keefe, 1991 .

Bonding Between Nonbonded Sulfur and Oxygen Atoms in Selected Organic Molecules (A Quantum Chemical Study).

J. Ángyán, R. Poirier, I. Csizmadia, 1987 .

Quantum chemical studies on electrophilic addition: Part IV. Reaction of bromine with ethylene

P. Mezey, R. Poirier, I. Csizmadia, 1981 .

Ring-chain equilibria of R-but-3-enoate esters — A quantum mechanical study of direct and indirect ring-closing reactions

R. Poirier, Ning Su, Angela K. Crane, 2010 .

Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH4

R. Poirier, I. Csizmadia, R. Daudel, 1981 .

Gaussian basis sets for nitrogen; Properties of NH3

R. Poirier, I. Csizmadia, R. Kari, 1985 .

Computational study on thermochemical properties for perhalogenated methanols (CX3OH) (X = F, Cl, Br).

R. Poirier, Ahmad I. Alrawashdeh, 2015, The journal of physical chemistry. A.

An ab initio study of conformations and IR spectra of 5-substituted 1,3-cyclopentadienes

R. Poirier, D. Burnell, J. D. Xidos, 2003 .

Ab initio study of neutral O2, SO, S2, C2H2 and their mono- and dications

A. Balaban, R. Poirier, G. D. Maré, 1989 .

Electronic Excitations in Polysilanes

P. Surján, R. Poirier, H. Kuzmany, 1987 .

A mechanistic study of the ion—molecule gas-phase reaction: CH+3 + CH4 → CH3CH+2 + H2

M. R. Peterson, R. Poirier, I. Csizmadia, 1982 .

Uniform quality gaussian basis sets for molecular calculations. V. Property optimization: A study on H2O

R. Poirier, I. Csizmadia, R. Daudel, 1982 .

Simple relationship between total molecular correlation energies and LMO sizes

M. R. Peterson, R. Poirier, I. Csizmadia, 1981 .

Perturbation theoretical vs supermolecule calculations on intermolecular interactions

P. Surján, R. Poirier, J. V. Lenthe, 1990 .

Unimolecular fragmentation of some gaseous protonated amines

M. R. Peterson, R. Poirier, I. Csizmadia, 1986 .

Investigation of mono-, bis- and tris-glycinatochromium(III): Comparisons of computational and experimental results

R. Poirier, D. J. Henry, K. Uddin, 2017 .

Origin of Facial Selectivity in the Diels-Alder Reactions of 5-Substituted1,3-Cyclopentadienes.

R. Poirier, D. Burnell, J. D. Xidos, 1995 .

The isomers of Si2H4: disilene and silylsilylene

R. Poirier, J. Goddard, J. D. Goddard, 1981 .

AB Initio molecular orbital calculations on the si2h4molecule

R. Poirier, I. Csizmadia, R. Kari, 1978 .

Cumulative atomic multipole representation of the molecular charge distribution and its basis set dependence

Raymond A. Poirier, W. Andrzej Sokalski, R. Poirier, 1983 .

Exo selectivity and the effect of disubstitution in the Diels-Alder reactions of butadiene with 3,3-disubstituted cyclopropenes

R. Poirier, T. L. Gosse, 2004 .

Comparison of geometries and electronic structures of polyacetylene, polyborole, polycyclopentadiene, polypyrrole, polyfuran, polysilole, polyphosphole, polythiophene, polyselenophene and polytellurophene

P. Pickup, R. Poirier, U. Salzner, 1998 .

An ab initio study of 1,5-suprafacial shifts in 5-substituted 1,3-cyclopentadienes

R. Poirier, C. Pye, 2005 .

EXAMINATION OF THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN AND TWO DERIVATIVE SYSTEMS BY AB INITIO METHODS

R. Poirier, J. D. Xidos, C. Pye, 1997 .

Enzymic carboxyl transfer from N-carboxybiotin. A molecular orbital evaluation of conformational effects in promoting reactivity

R. Poirier, G. Thatcher, R. Kluger, 1986 .

An SCF and CI Study of the 1,3 Shift in the HXCHY⇌XCHYH Isoelectronic Series: X, YCH2, NH, and O

R. Poirier, T. Zielinski, Dariush Majlessi, 1986 .

Atoms and bonds in molecules: Molecular radial energy densities

R. Poirier, Ibrahim E Awad, 2019, Computational and Theoretical Chemistry.

Role of Asp190 in the Phosphorylation of the Antibiotic Kanamycin Catalyzed by the Aminoglycoside Phosphotransferase enzyme: A Combined QM:QM and MD Study.

R. Poirier, Sweta Sharma, A. Yadav, 2020, The journal of physical chemistry. B.

Factors That Influence the CN Stretching Frequency in Imines

R. Poirier, Youliang Wang, 1997 .

Methodological traps encountered in theroretical treatments of the photoisomerization of triplet butadiene

R. Poirier, E. Evleth, 1985 .

An ab initio study of the conformational change around the 6-s-bond in a retinal analogue

R. Poirier, A. Yadav, 1989 .

An ab initio study of 5,6-disubstituted 1,3-cyclohexadienes

R. Poirier, D. Burnell, D. Klapstein, 2009 .

A preliminary ab initio investigation of retinal analogs

P. Surján, R. Poirier, A. Yadav, 1988 .

Photoisomerization of rhodopsin and bacteriorhodopsin: an ab initio study

R. Poirier, A. Yadav, 1991 .

Comparisons of computational and experimental thermochemical properties of α-amino acids.

R. Poirier, Peter Warburton, K. Uddin, 2012, The journal of physical chemistry. B.

A water‐mediated tautomerism mechanism in formamide and amidine. An ab initio study

R. Poirier, T. Zielinski, I. Csizmadia, 1983 .

Some periodic trends in organic compounds containing O, S, Se, and Te: An ab initio study

R. Poirier, A. Yadav, V. Yadav, 1989 .

Stabilities of isomeric bromonium ions C2H4Br

R. Poirier, I. Csizmadia, K. Yates, 1983 .

Computational developments in generalized valence bond calculations

R. Poirier, Youliang Wang, 1996, J. Comput. Chem..

Calculated bond dissociation energies and enthalpy of formation of α-amino acid radicals

R. Poirier, D. J. Henry, Peter Warburton, 2016, Theoretical Chemistry Accounts.

Ab initio study of the decomposition of formamidine

Raymond A. Poirier, Mansour H. Almatarneh, M. Almatarneh, 2005 .

Computational study of oxalyl, thioyl and selenoyl dichloride: Failure of post-HF single-reference wavefunction theory

R. Poirier, Mosammat S. Khan, 2013 .

Bimolecular reactions of carbenes: Proton transfer mechanism

M. Almatarneh, R. Poirier, A. A. A. Abu-Saleh, 2018 .

Mechanistic study of the deamidation reaction of glutamine: a computational approach.

M. Almatarneh, R. Poirier, M. A. Halim, 2014, The journal of physical chemistry. B.

Ab initio study on the thermal decarboxylation of but-3-enoic acid and its derivatives

R. Poirier, You-Chu Wang, 1994 .

Simple empirical models for predicting electron correlation in small molecular systems

R. Poirier, J. Hollett, Zuzana Is̆tvanková, 2015 .

Simple models for predicting correlation energy

R. Poirier, C. D. Keefe, J. Hollett, 2015 .

Properties and applications of the average interparticle distance

R. Poirier, J. Hollett, 2009, Journal of molecular modeling.

AN INTERESTING RELATIONSHIP BETWEEN INTERELECTRONIC DISTANCE AND THE CORRESPONDING COULOMB INTEGRAL

R. Poirier, J. Hollett, 2007 .

Study of the quality of Gaussian basis sets for carbon and silicon: Calculations on methane and silane

R. Poirier, I. Csizmadia, J. D. Goddard, 1979 .

An application of the method of conjugate gradients to the calculation of minimal basis set localized orbitals

R. Poirier, R. Kari, W. Ryback, 1978 .

Theoretical investigation into competing unimolecular reactions encountered in the pyrolysis of acetamide.

Niveen W. Assaf, M. Almatarneh, R. Poirier, 2011, The journal of physical chemistry. A.

Facial Selectivity in the Diels–Alder Reactions of 2,2‐Disubstituted Cyclopent‐4‐ene‐1,3‐dione Derivatives and a Computational Examination of the Facial Selectivity of the Diels–Alder Reactions of Structurally Related Dienes and Dienophiles

R. Poirier, D. Burnell, P. Thornton, 2012 .

Computational Design of Potent Inhibitors for SARS-CoV-2’s Main Protease

R. Poirier, A. Yadav, A. A. A. Abu-Saleh, 2020 .

Connected moments expansion calculations of the correlation energy in small molecules

P. Surján, R. Poirier, J. Cioslowski, 1987 .

Atoms and bonds in molecules: topology and properties

R. Poirier, Peter Warburton, J. Besaw, 2015, Theoretical Chemistry Accounts.

Gaussian Basis Sets

R. Poirier, 1981 .

Handbook of Gaussian Basis Sets: A Compendium for Ab-Initio Molecular Orbital Calculations

R. Poirier, I. Csizmadia, R. Kari, 1985 .

High level ab initio, DFT, and RRKM calculations for the unimolecular decomposition reaction of ethylamine

Raymond A. Poirier, Mansour H. Almatarneh, Mohammednoor Altarawneh, 2014, J. Comput. Sci..

Accurate Method for Obtaining Band Gaps in Conducting Polymers Using a DFT/Hybrid Approach

Raymond A. Poirier, Ulrike Salzner, P. Pickup, 1998 .

Mechanism for the deamination of ammeline, guanine, and their analogues

R. Poirier, D. J. Henry, Peter Warburton, 2017, Structural Chemistry.

Graphical approach for defining natural internal coordinates

Raymond A. Poirier, Cory C. Pye, R. Poirier, 1998, J. Comput. Chem..

The Spectroscopy of Transition States in H+H2 Reaction, and NaI Photodissociation

H. Foth, R. Poirier, J. Polanyi, 1983 .

An ab Initio Investigation of Lithium Ion Hydration

R. Poirier, A. Rudolph, C. Pye, 1996 .

Medium effect on the equilibrium geometries, vibrational frequencies and solvation energies of sulfanilamide

R. Poirier, M. A. Halim, D. M. Shaw, 2010 .

Design of low band gap polymers employing density functional theory—hybrid functionals ameliorate band gap problem

P. Pickup, R. Poirier, U. Salzner, 1997 .

Uniform quality gaussian basis sets for molecular calculations, I. C1 hydrocarbons

P. Mezey, R. Poirier, I. Csizmadia, 1980 .

Theoretical study on the unimolecular decomposition of thiophenol

Raymond A. Poirier, Mansour H. Almatarneh, Ala'A H. Al-Muhtaseb, 2011, J. Comput. Chem..

SEST: Simulated Electronic Structure Theory.

R. Poirier, J. Hollett, 2009, Journal of chemical theory and computation.

Molecular level investigation of curcumin self-assembly induced by trigonelline and nanoparticle formation

R. Poirier, Ibrahim E Awad, Sweta Sharma, 2020, Applied Nanoscience.

New insights into the bromination reaction for a series of alkenes--a computational study.

R. Poirier, S. Islam, 2007, The journal of physical chemistry. A.

A revised TS-BFGS update formula

Sharene D. Bungay, R. Poirier, 2002 .

Optimization of transition state structures using genetic algorithms

Raymond A. Poirier, Sharene D. Bungay, Richard J. Charron, 2000 .

Determining the transition-state structure for different SN2 reactions using experimental nucleophile carbon and secondary alpha-deuterium kinetic isotope effects and theory.

R. Poirier, S. Islam, K. Westaway, 2008, The journal of physical chemistry. A.

Direct Observation of an Oxepin from a Bacterial Cytochrome P450-Catalyzed Oxidation.

Jeanette E. Stok, R. Poirier, E. Krenske, 2016, Chemistry.

A partition function for atoms and bonds in molecules

R. Poirier, Ibrahim E Awad, 2019, Theoretical Chemistry Accounts.

A theoretical model investigation of the hydrogen-electrode processes of an acidic H2O2 fuel cell

R. D. Venter, M. R. Peterson, R. Poirier, 1984 .

Endo-exo and facial stereoselectivity in the Diels-Alder reactions of 3-substituted cyclopropenes with butadiene.

R. Poirier, D. Burnell, J. D. Xidos, 2001, Journal of the American Chemical Society.