Users and applications

Users around the world

There are 145 users around the world including more than 30 countries

Applications

There are 92 papers using xmvb package, including many fields of chemistry and physics.

Valence Bond Theory Reveals Hidden Delocalized Diradical Character of Polyenes

Junjing Gu, Wei Wu, David Danovich, Roald Hoffmann, Yuta Tsuji, Sason Shaik

J. Am. Chem. Soc., 2017, ASAP

doi : 10.1021/jacs.7b04410

Using Valence Bond Methods To Estimate Intramolecular Basis Set Superposition Errors

Frank Jensen

J. Chem. Phys., 2017, 146, 184109

doi : 10.1063/1.4983229

Methylenecyclopropene: local vision of the first B-1(2) excited state

Julien Racine, Mohamed Abdelhak Touadjine, Ali Rahmouni, Stéphane Humbel

J. Mol. Model., 2017, 23(1), 22

doi : 10.1007/s00894-016-3191-x

Methylenecyclopropene: local vision of the first B-1(2) excited state

Julien Racine, Mohamed Abdelhak Touadjine, Ali Rahmouni, Stéphane Humbel

J. Mol. Model., 2017, 23(1), 22

doi : 10.1002/chem.201605987

The Carbon–Nitrogen Bonds in Ammonium Compounds Are Charge Shift Bonds

Renana Gershoni-Poranne, Peter Chen

Chem. A-Euro. J., 2017, 23, 4659-4668

doi : 10.1002/chem.201605987

Hamiltonian Matrix Correction Based Density Functional Valence Bond Method

Chen Zhou, Yang Zhang, Xiping Gong, Fuming Ying, Peifeng Su , Wei Wu

J. Chem. Theor. Comput., 2017, 13, 627-634

doi : 10.1021/acs.jctc.6b01144

Brønsted acidity of protic ionic liquids: a modern ab initio valence bond theory perspective

Amol Baliram Patil, Bhalchandra Mahadeo Bhanage

Phys. Chem. Chem. Phys., 2016, 18, 26020-26025

doi : 10.1039/C6CP04220A

The application of cholesky decomposition in valence bond calculation

Xiping Gong, Zhenhua Chen, Wei Wu

J. Comput. Chem., 2016, 37, 2157-2162

doi : 10.1002/jcc.24442

Modern ab initio valence bond theory calculations reveal charge shift bonding in protic ionic liquids

Amol Baliram Patil, Bhalchandra Mahadeo Bhanage

Phys. Chem. Chem. Phys., 2016, 18, 15783-15790

doi : 10.1039/C6CP02819E

Red-Shifting versus Blue-Shifting Hydrogen Bonds: Perspective from Ab Initio Valence Bond Theory

Xin Chang, Yang Zhang, Xinzhen Weng, Peifeng Su, Wei Wu, Yirong Mo

J. Phys. Chem. A, 2016, 120, 2749-2756

doi : 10.1021/acs.jpca.6b02245

Recasting wave functions into valence bond structures: A simple projection method to describe excited states

Julien Racine, Denis Hagebaum-Reignier, Yannick Carissan, Stéphane Humbel

J. Comput. Chem., 2016, 37, 771-779

doi : 10.1002/jcc.24267

The Quadruple Bonding in C-2 Reproduces the Properties of the Molecule

Sason Shaik, David Danovich, Benoît Braïda, Philippe C. Hiberty

Chem. A-Euro. J., 2016, 22, 4116-4128

doi : 10.1002/chem.201600011

Seniority Number in Valence Bond Theory

Zhenhua Chen, Chen Zhou, Wei Wu

J. Chem. Theor. Comput., 2015, 11, 4102-4108

doi : 10.1021/acs.jctc.5b00416

Structure-Property Relationships for Exciton and Charge Reorganization Energies of Dipolar Organic Semiconductors: A Combined Valence Bond Self-Consistent Field and Time-Dependent Hartree-Fock and DFT Study of Merocyanine Dyes

Charlotte Brückner, Christof Walter, Matthias Stolte, Benoît Braïda, Klaus Meerholz, Frank Würthner, Bernd Engels

J. Phys. Chem. C, 2015, 119, 17602-17611

doi : 10.1021/acs.jpcc.5b06206

Is there a need to discuss atomic orbital overlap when teaching hydrogen–halide bond strength and acidity trends in organic chemistry ?

Deepa Devarajan , Samantha J. Gustafson , F. Matthias Bickelhaupt, Daniel H. Ess

J. Chem. Educ., 2015, 92, 286–290

doi : 10.1021/ed5005905

XMVB 2.0 : A new version of Xiamen valence bond program

Zhenhua Chen , Fuming Ying , Xun Chen , Jinshuai Song , Peifeng Su , Lingchun Song , Yirong Mo , Qianer Zhang , Wei Wu

Int. J. Quantum Chem., 2014, 115, 731-737

doi : 10.1002/qua.24855

Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2− molecules : Some insights from wave function theory

Emmanuel Giner , Celestino Angeli

J. Chem. Phys., 2015, 143, 124305-124313

doi : 10.1063/1.4931639

Valence bond and enzyme catalysis : A time to break down and a time To build up

Avital Sharir-Ivry , Rajapandian Varatharaj , Avital Shurki

Chemistry, 2015, 21, 7159-7169

doi : 10.1002/chem.201406236

How valence bond theory can help you understand your (bio)chemical reaction

Avital Shurki , Etienne Derat , Alexandre Barrozo , Shina Caroline Lynn Kamerlin

Chem. Soc. Rev., 2015, 44, 1037-1052

doi : 10.1039/C4CS00241E

A view of covalent and ionic bonding from maximum probability domains

M. Menéndez , A. Martín Pendás , B. Braïda , A. Savin

Comput. Theor. Chem., 2015, 1053, 142-149

doi : 10.1016/j.comptc.2014.10.004

Challenges within the linear response approximation when studying enzyme catalysis and effects of mutations

Avital Sharir-Ivry , Rajapandian Varatharaj , and Avital Shurki

J. Chem. Theory Comput., 2015, 11, 293-302

doi : 10.1021/ct500751f

The nature of the fourth bond in the ground state of C2: The quadruple bond conundrum

David Danovich , Philippe C. Hiberty , Wei Wu , Henry S. Rzepa , Sason Shaik

Free Press of Glencoe, 2015, 21, 6220–6232

doi : 10.1002/chem.201400356

How solvent influences the anomeric effect : Roles of hyperconjugative versus steric interactions on the conformational preference

Changwei Wang , Fuming Ying , Wei Wu , Yirong Mo

J. Org. Chem., 2014, 79, 1571-1581

doi : 10.1021/jo402306e

The V state of ethylene : valence bond theory takes up the challenge

Wei Wu , Huaiyu Zhang , Benoît Braïda , Sason Shaik , Philippe C. Hiberty

Theor. Chem. Acc., 2014, 133, 1441

doi : 10.1007/s00214-013-1441-x

Charge-Shift bonding emerges as a distinct electron-Pair bonding family from both valence bond and molecular orbital theories

Huaiyu Zhang , David Danovich , Wei Wu , Benoît Braïda , Philippe C. Hiberty , and Sason Shaik

J. Chem. Theory Comput., 2014, 10, 2410–2418

doi : 10.1021/ct500367s

On the large σ-hyperconjugation in alkanes and alkenes

Judy I-Chia Wu , Changwei Wang , William Chadwick McKee , Paul von Ragué Schleyer , Wei Wu , Yirong Mo

J. Mol. Model, 2014, 20, 2228

doi : 10.1007/s00894-014-2228-2

A valence bond model for electron-rich hypervalent species : Application to SFn (n=1, 2, 4), PF5, and ClF3

Benoit Braida , Tristan Ribeyre , Philippe C. Hiberty

Chemistry, 2014, 20, 9643-9649

doi : 10.1002/chem.201402755

On the nature of the halogen bond

Changwei Wang , David Danovich , Yirong Mo , Sason Shaik

J. Chem. Theory Comput., 2014, 10, 3726-3737

doi : 10.1021/ct500422t

VBEFP/PCM : a QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution

Jing Huang , FuMing Ying , PeiFeng Su , Wei Wu

Sci. China Chem., 2014, 57, 1409-1417

doi : 10.1007/s11426-014-5192-x

Protonated alcohols are examples of complete charge-shift bonds

Peter Anderson , Alban Petit , Junming Ho , Mariusz Pawel Mitoraj , Michelle L. Coote , David Danovich , Sason Shaik , Benoît Braïda , Daniel H. Ess

J. Org. Chem., 2014, 79, 9998-10001

doi : 10.1021/jo501549q

Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference

Zhenhua Chen , Xun Chen , Fuming Ying , Junjing Gu , Huaiyu Zhang , Wei Wu

J. Chem. Phys., 2014, 141, 134118

doi : 10.1063/1.4896534

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. IV. The automatic implementation of the Hessian based VBSCF method

Xun Chen , Zhenhua Chen , Wei Wu

J. Chem. Phys., 2014, 141, 194113

doi : 10.1063/1.4901729

The essential role of charge-shift bonding in hypervalent prototype ​XeF2

Benoît Braïda , Philippe C. Hiberty

Nat. Chem., 2013, 5, 417-422

doi : 10.1038/nchem.1619

Electron transfer in electrophilic aromatic nitration and nitrosation : computational evidence for the marcus inverted region

Zhenhua Chen , Yirong Mo

J. Chem. Theory Comput., 2013, 9, 4428-4435

doi : 10.1021/ct400618k

Understanding the nature of the CH···HC interactions in alkanes

David Danovich , Sason Shaik , Frank Neese , Jorge Echeverría , Gabriel Aullón , and Santiago Alvarez

J. Chem. Theory Comput., 2013, 9, 1977-1991

doi : 10.1021/ct400070j

Unpaired electrons at the second-order reduced density matrix level: Covalent bonding, and coulomb and fermi correlations in closed shell systems

Padeleimon Karafiloglou , Katerina Kyriakidou

Int. J. Quantum Chem., 2013, 113, 1775-1786

doi : 10.1002/qua.24399

Dichotomous hydrogen atom transfer vs proton-coupled electron transfer during activation of X–H bonds (X = C, N, O) by nonheme iron–oxo complexes of variable basicity

Dandamudi Usharani , David C. Lacy , A. S. Borovik , Sason Shaik

J. Am. Chem. Soc., 2013, 135, 17090-17104

doi : 10.1021/ja408073m

How the generalized anomeric effect influences the conformational preference

Changwei Wang , Zhenhua Chen , Wei Wu , Yirong Mo

Chemistry, 2013, 19, 1436

doi : 10.1002/chem.201203429

Multicenter bonding in ditetracyanoethylene dianion : A simple aromatic picture in terms of three-electron bonds

Benoit Braida , Kevin Hendrickx , Dominik Domin , Joseph P. Dinnocenzo , Philippe C. Hiberty

J. Chem. Theory Comput., 2013, 9, 2276–2285

doi : 10.1021/ct400290n

Can aromaticity coexist with diradical character ? An ab initio valence bond study of S2N2 and related 6π-electron four-membered rings E2N2 and E42+ (E=S, Se, Te)

Benoît Braïda , Aurélien Lo , Philippe C. Hiberty

Chem. Phys. Chem., 2012, 13, 811–819

doi : 10.1002/cphc.201100959

The third dimension of a more O’Ferrall–Jencks diagram for hydrogen atom transfer in the isoelectronic hydrogen exchange reactions of (PhX)2H• with X = O, NH, and CH2

Alessandro Cembran , Makenzie R. Provorse , Changwei Wang , Wei Wu , Jiali Gao

J. Chem. Theory Comput., 2011, 8, 4347-4358

doi : 10.1021/ct3004595

Is C60 buckminsterfullerene aromatic ?

Zhongfang Chen , Judy I. Wu , Clémence Corminboeuf , Jonathan Bohmann , Xin Lu , Andreas Hirsch , Paul von Ragué Schleyer

Phys. Chem. Chem. Phys., 2012, 14, 14886-14891

doi : 10.1039/C2CP42146A

The generalized block-localized wavefunction method : A case study on the conformational preference and C–O rotational barrier of formic acid

Jian-Feng Jia , Hai-Shun Wu , Yirong Mo

J. Chem. Phys., 2012, 136, 144315

doi : 10.1063/1.3702630

A valence bond view of isocyanides' electronic structure

Romain Ramozzi , Nicolas Chéron , Benoit Braïda , Philippe C. Hiberty , Paul Fleurat-Lessard

New J. Chem., 2012, 36, 1137-1140

doi : 10.1039/C2NJ40050B

Why cyclooctatetraene is highly stabilized : The importance of “Two-Way” (double) hyperconjugation

Judy I. Wu , Israel Fernández , Yirong Mo , and Paul von Ragué Schleyer

J. Chem. Theory Comput., 2012, 8, 1280-1287

doi : 10.1021/ct3000553

Extraordinary difference in reactivity of ozone (OOO) and sulfur dioxide (OSO) : A theoretical study

Yu Lan , Steven E. Wheeler , K. N. Houk

J. Chem. Theory Comput., 2011, 7, 2104-2111

doi : 10.1021/ct200293w

Disilylfluoronium ions—synthesis, structure, and bonding

Nicole Lühmann , Hajime Hirao , Sason Shaik , Thomas Müller

Organometallics, 2011, 30, 4087–4096

doi : 10.1021/om2003128

Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods

Stephan N. Steinmann , Clemence Corminboeuf , Wei Wu , Yirong Mo

J. Phys. Chem. A, 2011, 115, 5467-5477

doi : 10.1021/jp202560d

Sensing or no sensing : Can the anomeric effect be probed by a sensing molecule ?

Changwei Wang , Fuming Ying , Wei Wu , Yirong Mo

J. Am. Chem. Soc., 2011, 133, 13731-13736

doi : 10.1021/ja205613x

On the advantages of hydrocarbon radical stabilization energies based on R−H bond dissociation energies

Matthew D. Wodrich , W. Chad McKee , Paul von Ragué Schleyer

J. Org. Chem., 2011, 76, 2439-2447

doi : 10.1021/jo101661c

Flickering dipoles in the gas phase : Structures, internal dynamics, and dipole moments of β-naphthol-H2O in its ground and excited electronic states

Adam J. Fleisher , Justin W. Young , David W. Pratt , Alessandro Cembran , Jiali Gao

J. Chem. Phys., 2011, 134, 1768

doi : 10.1063/1.3562373

Wheland intermediates : An ab initio valence bond study

Mélodie Hadzic , Benoît Braïda , François Volatron

Org. Lett., 2011, 13, 1960-1963

doi : 10.1021/ol200327s

On the interfragment exchange in the X-Pol method

Alessandro Cembran , Peng Bao , Yingjie Wang , Lingchun Song , Donald G. Truhlar , Jiali Gao

J. Chem. Theory Comput., 2010, 6, 2469-2476

doi : 10.1021/ct100268p

VBSCF calculations on the bimolecular (E2) elimination reaction. The nature of the transition state

Wei Wu , Sason Shaik , William H. SaundersJr.

J. Org. Chem., 2010, 75, 3722-3728

doi : 10.1021/jo100465j

Bonding conundrums in the C2 molecule: A valence bond study

Peifeng Su , Jifang Wu , Junjing Gu , Wei Wu , Sason Shaik , Philippe C. Hiberty

J. Chem. Theory Comput., 2010, 7, 121–130

doi : 10.1021/ct100577v

Halogen bonding in metal–organic–supramolecular networks

Roberta Bertani , Paolo Sgarbossa, Alfonso Venzo, Francesco Lelj, Mario Amati, Giuseppe Resnati , Tullio Pilati , Pierangelo Metrangolo , Giancarlo Terraneo

Coordin. Chem. Rev., 2010, 254, 677-695

doi : 10.1016/j.ccr.2009.09.035

Explicit solvation effects on the conventional resonance model for protonated imine, carbonyl, and thiocarbonyl compounds

Benoît Braïda , Philippe C. Hiberty

Int. J. Quantum Chem., 2009, 110, 571-577

doi : 10.1002/qua.22095

A clear correlation between the diradical character of 1,3-Dipoles and their reactivity toward ethylene or acetylene

Benoit Braida , Christof Walter , Bernd Engels , Philippe C. Hiberty

J. Am. Chem. Soc., 2010, 132, 7631-7637

doi : 10.1021/ja100512d

A non-orthogonal block-localized effective hamiltonian approach for chemical and enzymatic reactions

Alessandro Cembran , Apirak Payaka , Yen-lin Lin , Wangshen Xie , Yirong Mo , Lingchun Song , Jiali Gao

J. Chem. Theory Comput., 2010, 6, 2242-2251

doi : 10.1021/ct1001686

Bound triplet pairs in the highest spin states of coinage metal clusters

David Danovich , Sason Shaik

J. Chem. Theory Comput., 2010, 6, 1479-1489

doi : 10.1021/ct100088u

Generalized X-Pol theory and charge delocalization states

Jiali Gao , Alessandro Cembran , Yirong Mo

J. Chem. Theory Comput., 2010, 6, 2402-2410

doi : 10.1021/ct100292g

Mechanism and stereoselectivity of the stepwise 1,3-dipolar cycloadditions between a thiocarbonyl ylide and electron-deficient dipolarophiles : A computational investigation

Yu Lan , K. N. Houk

J. Am. Chem. Soc., 2010, 132, 17921-17927

doi : 10.1021/ja108432b

A critical analysis on the rotation barriers in butane

Yirong Mo

J. Org. Chem., 2010, 75, 2733-2736

doi : 10.1021/jo1001164

Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect

Yirong Mo

Nature Chem., 2010, 2, 666–671

doi : 10.1038/nchem.721

How to properly compute the resonance energy within the ab initio valence bond theory : a response to the ZHJVL paper

Yirong Mo , Philippe C. Hiberty , Paul von Ragué Schleyer

Theor. Chem. Acc., 2010, 127, 27-38

doi : 10.1007/s00214-010-0794-7

Valence bond all the way: From the degenerate H-exchange to cytochrome P450

Sason Shaik

Phys. Chem. Chem. Phys., 2010, 12, 8706-8720

doi : 10.1039/C001372M

Block-localized density functional theory (BLDFT), diabatic coupling, and their use in valence bond theory for representing reactive potential energy surfaces

Alessandro Cembran , Lingchun Song , Yirong Mo , Jiali Gao

J. Chem. Theory Comput., 2009, 5, 2702–2716

doi : 10.1021/ct9002898

The contributions of through-bond interactions to the singlet−triplet energy difference in 1,3-Dehydrobenzene

Haiyan Wei , David A. Hrovat , Yirong Mo , Roald Hoffmann , Weston Thatcher Borden

J. Phys. Chem. A, 2009, 113, 10351-10358

doi : 10.1021/jp905222f

The inverted bond in [1.1.1]propellane is a charge-shift bond

Wei Wu , Junjing Gu , Jinshuai Song , Sason Shaik , Philippe C. Hiberty

Angew. Chem., 2009, 48, 1407-1410

doi : 10.1002/ange.200804965

Is cyclopropane really the σ-aromatic paradigm ?

Wei Wu , Ben Ma , Judy I-Chia Wu , Paul von Ragué Schleyer , Yirong Mo

Chemistry, 2009, 15, 9730-9736

doi : 10.1002/chem.200900586

Topology of electron charge density for chemical bonds from valence bond theory : A probe of bonding types

Lixian Zhang , Fuming Ying , Wei Wu , Philippe C. Hiberty , Sason Shaik

Chemistry, 2009, 15, 2979-2989

doi : 10.1002/chem.200802134

Testing the validity of the conventional resonance model for protonated carbonyl, imine and thiocarbonyl compounds. An ab initio valence bond study

Benoît Braïda , Dilshaad Bundhoo , Bernd Engels , Philippe C. Hiberty

Org. Lett., 2008, 10, 1951-1954

doi : 10.1021/ol800391d

Application of the valence bond mixing configuration diagrams to hypervalency in trihalide anions : A challenge to the rundle−pimentel model

Benoît Braïda , Philippe C. Hiberty

J. Phys. Chem. A, 2008, 112, 13045–13052

doi : 10.1021/jp803808e

A valence bond study of three-center four-electron π bonding : Electronegativity vs electroneutrality

Andrew DeBlase , Megan Licata , John Morrison Galbraith

J. Phys. Chem. A, 2008, 112, 12806-12811

doi : 10.1021/jp800010h

Breathing orbital valence bond method in diffusion monte carlo : C−H bond dissociation of acetylene

Dominik Domin , Benoît Braïda , William A. Lester Jr.

J. Phys. Chem. A, 2008, 112, 8964-8969

doi : 10.1021/jp8020062

Covalent excited states of polyenes C2nH2n+2 (n = 2−8) and polyenyl radicals C2n-1H2n+1 (n = 2−8) : An ab initio valence bond study

Junjing Gu , Yonghui Lin , Ben Ma , Wei Wu , Sason Shaik

J. Chem. Theory Comput., 2008, 4, 2101-2107

doi : 10.1021/ct800341z

The nature of resonance in allyl ions and radical

Mathieu Linares , Stéphane Humbel , Benoît Braïda

J. Phys. Chem. A, 2008, 112, 13249-13255

doi : 10.1021/jp8038169

A VB/MM view of the identity SN2 valence-bond state correlation diagram in aqueous solution

Avital Sharir-Ivry , Avital Shurki

J. Phys. Chem. A, 2008, 112, 13157-13163

doi : 10.1021/jp801722e

On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory

Lingchun Song , Jiali Gao

J. Phys. Chem. A, 2008, 112, 12925-12935

doi : 10.1021/jp803050e

Perspective on diabatic models of chemical reactivity as illustrated by the gas-phase SN2 reaction of acetate ion with 1,2-Dichloroethane

Rosendo Valero , Lingchun Song , Jiali Gao , Donald G. Truhlar

J. Chem. Theory Comput., 2009, 5, 2191–2191

doi : 10.1021/ct800318h

Heterolytic bond dissociation in water :  Why is it so easy for C4H9Cl but not for C3H9SiCl ?

Lingchun Song , Yirong Mo , Jiali Gao

J. Phys. Chem. A, 2008, 112, 2988-2997

doi : 10.1021/jp8004647

An effective hamiltonian molecular orbital-valence bond (MOVB) approach for chemical reactions as applied to the nucleophilic substitution reaction of hydrosulfide ion and chloromethane

Lingchun Song , Yirong Mo , Jiali Gao

J. Chem. Theory Comput., 2009, 5, 174–185

doi : 10.1021/ct800421y

The physical origin of large covalent–ionic resonance energies in some two-electron bonds

Philippe C. Hiberty , Romain Ramozzi , Lingchun Song , Wei Wu ,Sason Shaik

Faraday Discuss., 2006, 135, 261-272

doi : 10.1039/B605161H

Classical and distonic radical cations : A valence bond approach

Guy Bouchoux , Florence Berruyer , Philippe C. Hiberty , Wei Wu

Chemistry, 2007, 13, 2912-2919

doi : 10.1002/chem.200600985

Valence bond approach of metal−ligand bonding in the dewar−chatt−duncanson model

Mathieu Linares , Benoit Braida , Stéphane Humbel

Inorg. Chem., 2008, 46, 11390-11396

doi : 10.1021/ic701434e

Block-localized wavefunction (BLW) method at the density functional theory (DFT) level

Yirong Mo , Lingchun Song , Yuchun Lin

J. Phys. Chem. A, 2007, 111, 8291–8301

doi : 10.1021/jp0724065

Is my chemical universe localized or delocalized ? is there a future for chemical concepts?

Sason Shaik

Cheminform, 2007, 39, 2015-2028

doi : 10.1039/B711641C

Valence bond – rebirth of the phoenix or relic from the stone age

Avital Shurki

Theor. Chem. Acc., 2006, 116, 253-261

doi : 10.1007/s00214-005-0071-3

An energetic measure of aromaticity and antiaromaticity based on the pauling–wheland resonance energies

Yirong Mo , Paul von Ragué Schleyer

Chemistry, 2006, 12, 2009

doi : 10.1002/chem.200500376

Identity SN2 Reactions X−+CH3X→XCH3+X− (X=F, Cl, Br, and I) in vacuum and in aqueous solution : A valence bond study

Lingchun Song , Wei Wu , Philippe C. Hiberty , Sason Shaik

Chemistry, 2006, 12, 7458

doi : 10.1002/chem.200600372

Origins of rotational barriers in hydrogen peroxide and hydrazine

Lingchun Song , Minghong Liu , Wei Wu , Qianer Zhang , Yirong Mo

J. Chem. Theory Comput., 2005, 1, 394-402

doi : 10.1021/ct049843x

Steric strain versus hyperconjugative stabilization in ethane congeners

Lingchun Song , Yuchun Lin , Wei Wu , Qianer Zhang , Yirong Mo

J. Phys. Chem. A, 2005, 109, 2310-2316

doi : 10.1021/jp044700s